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

User:   lacmarco@node427.cluster
Date:   Mon Mar 27 03:19:57 2023
Arch:   x86_64
Pid:    2265
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: 178.42 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             Au       
                PPd             Pd             
           Pd             Au                   
                   Pd     Pd                   
             Pd     Pd             Au          
              Pd      Pd    PPd                
        Pd             Pd             Pd       
                PAu    Pd       Pd             
           Pd                                  
                          Au                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 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 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 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 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 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 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 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 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 03:21:45  -145.833030
iter:   2 03:22:28  -136.040943  -1.29  -1.20
iter:   3 03:23:12  -149.373107  -1.34  -1.27
iter:   4 03:23:55  -128.768515  -1.33  -1.22
iter:   5 03:24:39  -120.366941  -0.78  -1.35
iter:   6 03:25:23  -116.169738  -1.79  -1.66
iter:   7 03:26:06  -114.049825  -2.10  -1.76
iter:   8 03:26:49  -113.851446  -1.84  -1.85
iter:   9 03:27:32  -112.662234  -2.63  -1.97
iter:  10 03:28:16  -112.594110  -2.92  -2.05
iter:  11 03:29:00  -112.368892  -2.97  -2.10
iter:  12 03:29:43  -112.184257  -3.27  -2.18
iter:  13 03:30:27  -112.133027c -2.88  -2.29
iter:  14 03:31:11  -112.065675c -3.42  -2.52
iter:  15 03:31:55  -112.028019c -3.56  -2.71
iter:  16 03:32:40  -112.011034c -4.06  -2.82
iter:  17 03:33:24  -112.005356c -4.18  -2.95
iter:  18 03:34:08  -112.000260c -4.39  -3.04
iter:  19 03:34:52  -112.001113c -4.67  -3.19
iter:  20 03:35:36  -112.000315c -5.28  -3.30
iter:  21 03:36:20  -112.001265c -5.18  -3.36
iter:  22 03:37:04  -112.004791c -5.25  -3.46
iter:  23 03:37:48  -112.001363c -5.51  -3.27
iter:  24 03:38:31  -112.001034c -5.78  -3.58
iter:  25 03:39:15  -112.001225c -5.83  -3.72
iter:  26 03:39:59  -112.000764c -5.99  -3.87
iter:  27 03:40:42  -112.000809c -6.44  -3.98
iter:  28 03:41:25  -112.000579c -6.23  -4.09c
iter:  29 03:42:09  -112.000636c -6.59  -3.78
iter:  30 03:42:52  -112.000479c -6.86  -4.20c
iter:  31 03:43:35  -112.000470c -6.85  -4.40c
iter:  32 03:44:19  -112.000420c -7.60c -4.54c

Converged after 32 iterations.

Dipole moment: (0.540948, 0.343442, -0.025739) |e|*Ang

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

Kinetic:       -187.149761
Potential:      +24.645800
External:        +0.000000
XC:             +54.132828
Entropy (-ST):   -2.126078
Local:           -2.566248
--------------------------
Free energy:   -113.063459
Extrapolated:  -112.000420

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.47597    1.49173
  0   288     -0.44654    1.37236
  0   289     -0.41727    1.24005
  0   290     -0.40141    1.16405

  1   287     -0.44912    1.38344
  1   288     -0.42838    1.29164
  1   289     -0.39815    1.14814
  1   290     -0.36831    1.00002


Fermi level: -0.36831

No gap

Forces in eV/Ang:
  0 Au    0.10202   -0.13296    0.00551
  1 Au    0.17348    0.15521   -0.10345
  2 Pd    0.02692    0.14824   -0.04885
  3 Pd    0.03868    0.04370    0.07256
  4 Pd   -0.03499    0.23161   -0.40861
  5 Au   -0.29987   -0.02471   -0.70635
  6 Pd    0.00968   -0.06854   -0.00349
  7 Pd    0.10867    0.07795    0.10285
  8 Pd   -0.17463   -0.10606    0.13846
  9 Pd    0.18293    0.17613   -0.07657
 10 Au   -0.05375   -0.08138    0.28805
 11 Pd   -0.18885   -0.06181    0.15483
 12 Pd    0.13497   -0.04553    0.05642
 13 Pd   -0.11009    0.07360    0.12127
 14 Pd    0.06382    0.16077   -0.00187
 15 Pd   -0.09577   -0.05380    0.14518
 16 Pd   -0.13515   -0.11117   -0.09859
 17 Pd    0.11768    0.05033    0.19352
 18 Pd    0.20973    0.13013    0.14164
 19 Pd    0.07165   -0.00084    0.19030
 20 Pd    0.14742    0.03584    0.07230
 21 Pd   -0.16756   -0.04060   -0.15842
 22 Pd   -0.23446   -0.07405   -0.12000
 23 Au    0.02715    0.25236    0.21410
 24 Pd   -0.03322   -0.11738    0.10009
 25 Pd    0.25956   -0.14381    0.05272
 26 Pd   -0.18675   -0.07454    0.04417
 27 Pd   -0.21912   -0.22831   -0.27107
 28 Au   -0.03890   -0.12782   -0.17493
 29 Pd    0.06027    0.08008   -0.13629
 30 Au    0.14758    0.21323    0.01803
 31 Au    0.06748    0.10977    0.19386
 32 Pd   -0.02070   -0.23546    0.15141
 33 Pd    0.02858    0.10109    0.11853
 34 Pd    0.03041   -0.08760    0.04234
 35 Pd    0.06572   -0.12614    0.29848
 36 Pd   -0.00854    0.05529   -0.14218
 37 Pd   -0.05090    0.01464   -0.35506
 38 Au   -0.02457   -0.16616   -0.10776

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.289851   -0.013296   10.069565    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.091829    2.213733   10.058669    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590092    4.044879   10.883354    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796435    1.836214   10.895496    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.276150    3.686847   11.666604    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.454829    1.463004   11.636829    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972865    3.290464   12.526340    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.187932    1.106901   12.536975    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.672521    2.920344   13.359761    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913444    0.750350   13.338258    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.376858    2.556442   14.193945    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.568515    0.360188   14.180623    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087979    2.193659   14.990007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268639    0.007360   14.996492    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798949    1.847920   15.803404    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577823    4.024675   15.818109    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.471302    1.454358   16.612957    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291417    3.668719   16.642168    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198038    1.112119   17.456205    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979063    3.297234   17.461071    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909893    0.736322   18.268496    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673227    2.926890   18.245424    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563954    0.358964   19.068492    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.384948    2.589817   19.101901    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865992    4.384686   10.079023    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690103    6.580255   10.074286    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.363558    6.220813   10.892656    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.052570    5.839068   11.680358    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.762840    5.482748   12.509197    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490843    5.137170   13.332286    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.191823    4.784116   14.166943    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.670895    6.605613   15.003752    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.867244    4.372878   14.999506    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.385090    6.238377   15.815444    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.077522    5.853139   16.627049    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.773302    5.482916   17.471889    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483963    5.134691   18.247049    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.171976    4.764256   19.044985    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.969440    6.944389   19.069716    ( 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 03:45:24  -117.392951  -1.65
iter:   2 03:46:08  -147.057647  -1.30  -1.87
iter:   3 03:46:51  -115.178180  -1.91  -1.46
iter:   4 03:47:34  -112.471395  -2.33  -2.07
iter:   5 03:48:17  -112.280677  -3.12  -2.45
iter:   6 03:49:00  -112.275539c -3.21  -2.59
iter:   7 03:49:43  -112.269265c -3.78  -2.60
iter:   8 03:50:27  -112.185851c -3.78  -2.64
iter:   9 03:51:10  -112.174477c -4.08  -2.93
iter:  10 03:51:54  -112.173209c -4.71  -3.13
iter:  11 03:52:38  -112.171909c -5.12  -3.19
iter:  12 03:53:22  -112.171342c -4.93  -3.25
iter:  13 03:54:05  -112.170745c -4.92  -3.38
iter:  14 03:54:50  -112.170907c -5.34  -3.44
iter:  15 03:55:34  -112.170248c -5.76  -3.64
iter:  16 03:56:19  -112.169978c -5.43  -3.64
iter:  17 03:57:04  -112.169975c -5.65  -3.88
iter:  18 03:57:48  -112.170015c -6.15  -3.92
iter:  19 03:58:32  -112.169712c -6.53  -3.94
iter:  20 03:59:17  -112.169847c -6.44  -4.11c
iter:  21 04:00:01  -112.169606c -6.63  -4.16c
iter:  22 04:00:45  -112.169684c -7.20  -4.38c
iter:  23 04:01:30  -112.169614c -7.13  -4.41c
iter:  24 04:02:14  -112.169650c -7.14  -4.49c
iter:  25 04:02:58  -112.169723c -7.44c -4.61c

Converged after 25 iterations.

Dipole moment: (0.056517, 1.410710, -0.150700) |e|*Ang

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

Kinetic:       -192.763446
Potential:      +29.460797
External:        +0.000000
XC:             +54.786189
Entropy (-ST):   -2.121219
Local:           -2.592654
--------------------------
Free energy:   -113.230333
Extrapolated:  -112.169723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.48555    1.50167
  0   288     -0.45191    1.36560
  0   289     -0.42278    1.23329
  0   290     -0.40414    1.14347

  1   287     -0.45950    1.39798
  1   288     -0.43398    1.28552
  1   289     -0.40326    1.13914
  1   290     -0.37136    0.98056


Fermi level: -0.37525

No gap

Forces in eV/Ang:
  0 Au    0.21238   -0.06084    0.06124
  1 Au    0.07361   -0.02137   -0.04561
  2 Pd    0.00628    0.01986   -0.04307
  3 Pd   -0.02520    0.03934   -0.02286
  4 Pd   -0.06991   -0.03295   -0.14095
  5 Au   -0.01571    0.01075   -0.25105
  6 Pd   -0.09077   -0.00191    0.04095
  7 Pd   -0.10611    0.05601   -0.00323
  8 Pd    0.08753   -0.00838    0.03048
  9 Pd   -0.01157   -0.00063    0.03443
 10 Au   -0.00954    0.04992   -0.14836
 11 Pd   -0.01325    0.03060   -0.08648
 12 Pd    0.01184    0.00921    0.04418
 13 Pd    0.06594   -0.02674    0.02421
 14 Pd   -0.01635    0.01517    0.03821
 15 Pd    0.01059    0.06054    0.01375
 16 Pd    0.02387   -0.02245    0.14182
 17 Pd    0.04577   -0.04169   -0.00327
 18 Pd    0.06470    0.07248    0.16022
 19 Pd    0.05086   -0.01751    0.16556
 20 Pd    0.04526    0.03171    0.09453
 21 Pd   -0.01717   -0.04754   -0.01393
 22 Pd   -0.04031    0.05538   -0.03515
 23 Au   -0.07605    0.01432    0.09782
 24 Pd    0.01597   -0.05786   -0.01003
 25 Pd    0.08921   -0.00815   -0.01804
 26 Pd   -0.07380    0.00838   -0.01964
 27 Pd   -0.13288    0.01348   -0.15987
 28 Au   -0.05434    0.06090    0.13060
 29 Pd   -0.01565   -0.05854    0.05376
 30 Au   -0.01292   -0.05933   -0.02981
 31 Au   -0.02030   -0.06606   -0.00002
 32 Pd    0.03002    0.02554    0.06547
 33 Pd   -0.01100   -0.03342   -0.00135
 34 Pd    0.11219    0.01219   -0.02462
 35 Pd    0.04095   -0.02771    0.18240
 36 Pd   -0.05676    0.01618   -0.05224
 37 Pd   -0.02933    0.04258   -0.15534
 38 Au   -0.08431   -0.04616   -0.09509

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.318418   -0.024118   10.077194    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.105244    2.215069   10.050460    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591545    4.051079   10.876844    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794337    1.842136   10.894546    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266711    3.688711   11.638972    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.445278    1.463689   11.588158    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962012    3.288487   12.531259    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177721    1.115733   12.539197    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678781    2.916620   13.367010    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916683    0.754755   13.340521    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.374324    2.560476   14.183132    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.562090    0.362358   14.173987    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.092860    2.193627   14.996845    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273901    0.005963   15.002537    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798573    1.853866   15.808028    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576682    4.030709   15.823484    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.470781    1.448784   16.627791    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300007    3.664902   16.646692    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211285    1.124292   17.479402    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987105    3.295072   17.486159    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.919178    0.741112   18.281895    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666865    2.920044   18.239690    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553059    0.363852   19.061140    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.376338    2.597988   19.119310    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867100    4.374624   10.080343    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.707616    6.575599   10.073422    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.349782    6.219942   10.891378    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.030746    5.834908   11.653911    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.755206    5.486942   12.520716    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490464    5.132049   13.335392    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.193998    4.782286   14.163757    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.670129    6.600328   15.008681    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870389    4.370011   15.011365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384472    6.236862   15.818295    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.092015    5.852401   16.625116    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.779981    5.476318   17.501789    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476804    5.138076   18.237043    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.167094    4.769835   19.016956    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.958505    6.934517   19.055347    ( 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 04:04:03  -114.320007  -2.06
iter:   2 04:04:48  -127.627399  -1.69  -2.05
iter:   3 04:05:32  -113.182084  -2.16  -1.66
iter:   4 04:06:16  -112.334726  -2.81  -2.31
iter:   5 04:07:00  -112.264580  -3.49  -2.72
iter:   6 04:07:43  -112.265298c -3.93  -2.86
iter:   7 04:08:27  -112.237921c -4.48  -2.89
iter:   8 04:09:12  -112.233820c -4.39  -3.12
iter:   9 04:09:55  -112.232895c -4.77  -3.26
iter:  10 04:10:39  -112.231640c -5.18  -3.37
iter:  11 04:11:23  -112.230791c -5.20  -3.51
iter:  12 04:12:07  -112.230495c -5.59  -3.68
iter:  13 04:12:51  -112.230410c -5.80  -3.76
iter:  14 04:13:35  -112.230160c -6.00  -3.95
iter:  15 04:14:20  -112.230602c -6.13  -4.02c
iter:  16 04:15:05  -112.230232c -6.55  -4.07c
iter:  17 04:15:49  -112.230305c -6.74  -4.21c
iter:  18 04:16:33  -112.230335c -6.91  -4.34c
iter:  19 04:17:18  -112.230321c -7.03  -4.44c
iter:  20 04:18:03  -112.230323c -7.32  -4.53c
iter:  21 04:18:47  -112.230340c -7.44c -4.66c

Converged after 21 iterations.

Dipole moment: (0.004035, 2.465481, -0.273605) |e|*Ang

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

Kinetic:       -195.255389
Potential:      +31.485438
External:        +0.000000
XC:             +55.168092
Entropy (-ST):   -2.112598
Local:           -2.572182
--------------------------
Free energy:   -113.286640
Extrapolated:  -112.230340

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.49330    1.50565
  0   288     -0.45969    1.37033
  0   289     -0.42908    1.23145
  0   290     -0.40870    1.13307

  1   287     -0.46842    1.40736
  1   288     -0.44263    1.29450
  1   289     -0.40656    1.12250
  1   290     -0.37558    0.96825


Fermi level: -0.38193

No gap

Forces in eV/Ang:
  0 Au    0.19094   -0.02983    0.01909
  1 Au    0.01575   -0.05813   -0.01044
  2 Pd   -0.05401   -0.00053    0.00339
  3 Pd   -0.03185    0.03179   -0.00008
  4 Pd   -0.04088   -0.06829   -0.06855
  5 Au    0.04002   -0.01246   -0.10505
  6 Pd   -0.03576    0.03756    0.01760
  7 Pd   -0.08001    0.00168   -0.02804
  8 Pd    0.04376    0.02942   -0.04596
  9 Pd   -0.07367   -0.02321    0.04065
 10 Au   -0.00418   -0.02787   -0.07210
 11 Pd    0.08016    0.02236   -0.06149
 12 Pd   -0.03173   -0.00395    0.05753
 13 Pd   -0.01003    0.02965   -0.00178
 14 Pd   -0.01207   -0.05775    0.02692
 15 Pd    0.05222   -0.01304   -0.01058
 16 Pd    0.08848    0.03023    0.00649
 17 Pd   -0.01120   -0.07203   -0.07611
 18 Pd    0.04080    0.02584    0.08488
 19 Pd    0.02360    0.00137    0.08953
 20 Pd   -0.03418   -0.00717    0.03838
 21 Pd    0.04677   -0.00537    0.05019
 22 Pd    0.02213    0.03405    0.01780
 23 Au   -0.06773    0.00331    0.04287
 24 Pd    0.05066    0.00320    0.03158
 25 Pd   -0.00651    0.02045    0.02672
 26 Pd   -0.00962    0.04084   -0.02283
 27 Pd   -0.05120    0.03708   -0.04256
 28 Au   -0.06071    0.02765    0.01338
 29 Pd   -0.01834   -0.02314    0.02305
 30 Au   -0.02533   -0.01902   -0.05086
 31 Au   -0.01517    0.00216    0.07437
 32 Pd    0.01012    0.02651    0.04962
 33 Pd    0.02998   -0.03486   -0.05615
 34 Pd    0.06789    0.00728   -0.09954
 35 Pd    0.02540    0.02238    0.07640
 36 Pd   -0.01738   -0.01964    0.00942
 37 Pd   -0.05955    0.02268   -0.03320
 38 Au   -0.07879    0.02362   -0.00318

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.361385   -0.035347   10.083373    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.116014    2.209139   10.043788    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584213    4.055956   10.873902    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789173    1.850204   10.895326    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255934    3.682667   11.610357    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.442675    1.461638   11.540405    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952175    3.292379   12.535947    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162904    1.120887   12.537439    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685287    2.917923   13.365120    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909578    0.755835   13.346500    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.371762    2.556488   14.172215    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.568796    0.365706   14.164258    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.092147    2.192260   15.009484    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272715    0.011181   15.006717    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797588    1.849976   15.814066    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582744    4.030290   15.826416    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482074    1.449369   16.633280    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303714    3.652995   16.639910    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226458    1.135411   17.504378    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995229    3.294383   17.513424    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920095    0.742552   18.294518    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668769    2.915741   18.242533    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548199    0.369927   19.058927    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.362754    2.605964   19.136584    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874862    4.369079   10.087406    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.718023    6.574515   10.078065    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.339597    6.224698   10.888035    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010288    5.835228   11.632049    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.742034    5.490865   12.524670    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488448    5.127666   13.338019    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.193369    4.782061   14.154863    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.668564    6.600281   15.025382    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872911    4.369107   15.026384    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389329    6.232485   15.812697    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.108976    5.851800   16.609590    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.787729    5.475024   17.530757    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.471034    5.137324   18.232080    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.155036    4.775878   18.994526    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.941410    6.931418   19.047202    ( 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 04:19:53  -113.230773  -2.13
iter:   2 04:20:38  -113.449787  -2.27  -2.19
iter:   3 04:21:22  -113.896102  -2.64  -2.24
iter:   4 04:22:06  -112.293616  -3.26  -2.12
iter:   5 04:22:51  -112.282463  -4.07  -2.96
iter:   6 04:23:35  -112.273499c -4.20  -3.02
iter:   7 04:24:20  -112.271237c -4.44  -3.16
iter:   8 04:25:05  -112.269660c -4.91  -3.26
iter:   9 04:25:49  -112.269173c -5.10  -3.38
iter:  10 04:26:33  -112.271355c -5.28  -3.40
iter:  11 04:27:17  -112.268027c -5.13  -3.42
iter:  12 04:28:03  -112.268072c -5.79  -3.74
iter:  13 04:28:47  -112.267979c -5.85  -3.83
iter:  14 04:29:31  -112.267931c -5.91  -4.00
iter:  15 04:30:14  -112.268175c -6.43  -4.15c
iter:  16 04:30:58  -112.267740c -6.65  -4.05c
iter:  17 04:31:41  -112.267837c -6.76  -4.18c
iter:  18 04:32:26  -112.267776c -6.98  -4.30c
iter:  19 04:33:09  -112.267775c -7.10  -4.37c
iter:  20 04:33:53  -112.267781c -7.19  -4.48c
iter:  21 04:34:38  -112.267802c -7.34  -4.62c
iter:  22 04:35:23  -112.267846c -7.41c -4.80c

Converged after 22 iterations.

Dipole moment: (0.018666, 2.918366, -0.326435) |e|*Ang

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

Kinetic:       -197.222200
Potential:      +33.080321
External:        +0.000000
XC:             +55.488298
Entropy (-ST):   -2.102564
Local:           -2.562983
--------------------------
Free energy:   -113.319128
Extrapolated:  -112.267846

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.50202    1.50793
  0   288     -0.46942    1.37732
  0   289     -0.43624    1.22701
  0   290     -0.41703    1.13421

  1   287     -0.47720    1.41020
  1   288     -0.45221    1.30126
  1   289     -0.41070    1.10296
  1   290     -0.38204    0.96005


Fermi level: -0.39003

No gap

Forces in eV/Ang:
  0 Au    0.07168   -0.01810   -0.05108
  1 Au    0.00159   -0.01560    0.00602
  2 Pd   -0.03259   -0.01278    0.01729
  3 Pd   -0.01488   -0.00696    0.02293
  4 Pd   -0.01388   -0.04187   -0.00716
  5 Au    0.04651   -0.02357   -0.01696
  6 Pd   -0.01729    0.01033    0.01097
  7 Pd   -0.01822   -0.00160   -0.00486
  8 Pd   -0.02283    0.00952   -0.03926
  9 Pd   -0.05707   -0.01248    0.05531
 10 Au    0.00727    0.00110   -0.07279
 11 Pd    0.03139    0.01915   -0.05177
 12 Pd   -0.02187    0.00990    0.01742
 13 Pd    0.01451    0.01039   -0.02207
 14 Pd    0.02891   -0.04925    0.00035
 15 Pd    0.01434   -0.04232   -0.02726
 16 Pd    0.05352    0.02505   -0.01731
 17 Pd   -0.01262   -0.02180   -0.04904
 18 Pd   -0.02056   -0.00064    0.04806
 19 Pd    0.00766    0.03352    0.02109
 20 Pd   -0.01376   -0.02312    0.02883
 21 Pd    0.04786    0.00966    0.05147
 22 Pd    0.02933   -0.00565   -0.00011
 23 Au   -0.01981   -0.00370   -0.00724
 24 Pd    0.01955    0.00054    0.00767
 25 Pd   -0.00396    0.03254    0.03525
 26 Pd    0.02201    0.03679   -0.00357
 27 Pd    0.00228    0.02120    0.01298
 28 Au   -0.03137    0.03396    0.05052
 29 Pd   -0.02622    0.02921   -0.01322
 30 Au   -0.02341   -0.02891   -0.06492
 31 Au   -0.02552   -0.02557    0.03105
 32 Pd    0.02226   -0.00429    0.00381
 33 Pd    0.05062   -0.00335   -0.02830
 34 Pd    0.00026   -0.00494   -0.03641
 35 Pd   -0.01129    0.02504    0.01082
 36 Pd    0.03233   -0.01007    0.02602
 37 Pd   -0.05825    0.00756    0.01320
 38 Au   -0.05746    0.04425    0.04350

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.386091   -0.042675   10.078758    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.121460    2.206451   10.041427    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578197    4.056892   10.874512    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785751    1.852182   10.898953    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249966    3.676722   11.596782    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.445826    1.457813   11.516595    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945993    3.294174   12.539248    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155950    1.123454   12.537128    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683640    2.918564   13.360799    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901192    0.755792   13.355609    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.371561    2.555804   14.159376    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573048    0.369178   14.154543    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.090216    2.193085   15.016162    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274607    0.014079   15.006032    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801655    1.843711   15.816178    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585604    4.024796   15.824731    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491573    1.451740   16.633653    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304552    3.646799   16.632944    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.230032    1.140255   17.520901    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999678    3.298616   17.527216    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920331    0.740472   18.303727    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674271    2.914950   18.248894    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548544    0.370890   19.056824    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.355688    2.609691   19.143098    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879465    4.365913   10.090858    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.723562    6.577487   10.084267    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.337480    6.230519   10.886772    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.001703    5.836607   11.623760    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.733255    5.496491   12.533347    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484536    5.130407   13.336548    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.190951    4.778768   14.143294    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664845    6.596539   15.035376    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.876947    4.366759   15.032862    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397646    6.231250   15.808333    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.115181    5.850438   16.600681    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789229    5.476729   17.544688    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.473173    5.136447   18.232507    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.143072    4.779207   18.985510    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.927668    6.934746   19.048895    ( 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 04:36:30  -112.486348  -2.65
iter:   2 04:37:15  -112.964838  -2.87  -2.53
iter:   3 04:37:59  -112.641074  -3.13  -2.33
iter:   4 04:38:44  -112.288657  -3.84  -2.41
iter:   5 04:39:28  -112.285520  -4.51  -3.25
iter:   6 04:40:12  -112.283309c -4.87  -3.30
iter:   7 04:40:56  -112.282614c -4.93  -3.45
iter:   8 04:41:40  -112.282000c -5.36  -3.56
iter:   9 04:42:24  -112.281579c -5.44  -3.75
iter:  10 04:43:08  -112.282778c -5.82  -3.74
iter:  11 04:43:52  -112.281716c -6.16  -3.78
iter:  12 04:44:36  -112.281648c -6.17  -4.05c
iter:  13 04:45:20  -112.281657c -6.53  -4.22c
iter:  14 04:46:04  -112.281635c -6.63  -4.33c
iter:  15 04:46:48  -112.281650c -7.02  -4.44c
iter:  16 04:47:32  -112.281529c -7.20  -4.57c
iter:  17 04:48:16  -112.281642c -7.39  -4.46c
iter:  18 04:49:00  -112.281606c -7.55c -4.71c

Converged after 18 iterations.

Dipole moment: (0.230565, 3.053442, -0.342650) |e|*Ang

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

Kinetic:       -198.202358
Potential:      +33.863347
External:        +0.000000
XC:             +55.662565
Entropy (-ST):   -2.096910
Local:           -2.556705
--------------------------
Free energy:   -113.330061
Extrapolated:  -112.281606

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.50620    1.50827
  0   288     -0.47452    1.38168
  0   289     -0.43900    1.22071
  0   290     -0.42250    1.14096

  1   287     -0.48207    1.41343
  1   288     -0.45618    1.30070
  1   289     -0.41261    1.09218
  1   290     -0.38565    0.95771


Fermi level: -0.39412

No gap

Forces in eV/Ang:
  0 Au    0.00394   -0.01353   -0.05133
  1 Au   -0.00569    0.00505    0.01033
  2 Pd   -0.01568   -0.00265    0.02811
  3 Pd    0.00935   -0.02030    0.02958
  4 Pd   -0.00528   -0.00171    0.00266
  5 Au    0.03257   -0.01484    0.00111
  6 Pd    0.00413   -0.00030   -0.01052
  7 Pd    0.01429   -0.01608   -0.02398
  8 Pd   -0.02320   -0.00094   -0.03088
  9 Pd   -0.02989   -0.00153    0.03842
 10 Au   -0.01490    0.01710   -0.04317
 11 Pd    0.01355    0.01029   -0.02464
 12 Pd   -0.00185    0.00160    0.02526
 13 Pd   -0.00870    0.00332   -0.00190
 14 Pd    0.01374   -0.03360    0.02434
 15 Pd    0.00761   -0.01722   -0.00928
 16 Pd    0.02590    0.00962   -0.03303
 17 Pd   -0.00617    0.00835   -0.03326
 18 Pd   -0.01467   -0.00896    0.00832
 19 Pd    0.00767    0.01281   -0.01194
 20 Pd    0.00348   -0.01395   -0.00663
 21 Pd    0.01277    0.01035    0.01344
 22 Pd    0.00720   -0.00816   -0.01519
 23 Au    0.00475   -0.00276   -0.01870
 24 Pd    0.00972    0.01250    0.01886
 25 Pd   -0.00053    0.01045    0.04872
 26 Pd    0.01574    0.00912    0.00646
 27 Pd    0.04225    0.00577    0.00291
 28 Au   -0.01272   -0.00022    0.00107
 29 Pd   -0.01620    0.02680   -0.01724
 30 Au   -0.00897    0.00653   -0.02818
 31 Au    0.00118   -0.00202    0.05214
 32 Pd   -0.00609   -0.02271    0.00019
 33 Pd    0.01570    0.00050   -0.01823
 34 Pd   -0.01387   -0.01121   -0.00564
 35 Pd   -0.01144    0.01701   -0.00952
 36 Pd    0.01097    0.00210   -0.00593
 37 Pd   -0.02210    0.00170    0.02475
 38 Au   -0.03516    0.01819    0.04176

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.397030   -0.047678   10.070743    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.123267    2.206106   10.041581    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574013    4.057182   10.878253    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785739    1.850452   10.904135    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246539    3.674399   11.590920    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.451045    1.454571   11.505860    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943738    3.294732   12.539184    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154695    1.122557   12.533577    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680645    2.918537   13.355363    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894229    0.755685   13.364206    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.369183    2.558272   14.148057    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576247    0.371987   14.147250    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089527    2.193561   15.022525    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274341    0.015401   15.005949    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804688    1.837143   15.820777    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587762    4.021156   15.823190    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498550    1.453595   16.630282    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304459    3.645487   16.625998    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.230094    1.141396   17.529091    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002784    3.301531   17.531848    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921364    0.738181   18.306676    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677552    2.915663   18.252583    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549075    0.370599   19.053620    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.353268    2.610896   19.143779    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882567    4.366074   10.094773    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.726292    6.579680   10.093096    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.338099    6.233713   10.887086    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.003401    5.837833   11.619629    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.727982    5.498651   12.537114    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.480913    5.134485   13.334086    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.188913    4.778373   14.135351    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.663746    6.594685   15.046414    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.877568    4.362867   15.035875    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.402421    6.230607   15.804314    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.116469    5.848464   16.596583    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788641    5.479337   17.549951    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474732    5.136624   18.231135    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.135748    4.780967   18.984265    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.917370    6.937773   19.054297    ( 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 04:50:06  -112.365968  -3.06
iter:   2 04:50:50  -113.521125  -3.04  -2.74
iter:   3 04:51:33  -112.305744  -3.37  -2.19
iter:   4 04:52:16  -112.289457  -4.30  -3.06
iter:   5 04:53:00  -112.289024c -4.87  -3.49
iter:   6 04:53:44  -112.288120c -5.29  -3.48
iter:   7 04:54:28  -112.287979c -5.22  -3.69
iter:   8 04:55:11  -112.287648c -5.84  -3.78
iter:   9 04:55:55  -112.288077c -5.94  -4.00
iter:  10 04:56:38  -112.287497c -6.31  -3.98
iter:  11 04:57:22  -112.287688c -6.57  -4.13c
iter:  12 04:58:06  -112.287585c -6.65  -4.23c
iter:  13 04:58:50  -112.287528c -6.79  -4.42c
iter:  14 04:59:34  -112.287524c -7.28  -4.61c
iter:  15 05:00:19  -112.287498c -7.43c -4.66c

Converged after 15 iterations.

Dipole moment: (0.363086, 3.082419, -0.347140) |e|*Ang

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

Kinetic:       -198.420030
Potential:      +34.030674
External:        +0.000000
XC:             +55.702173
Entropy (-ST):   -2.094326
Local:           -2.553152
--------------------------
Free energy:   -113.334661
Extrapolated:  -112.287498

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.50737    1.50775
  0   288     -0.47620    1.38322
  0   289     -0.43906    1.21474
  0   290     -0.42478    1.14567

  1   287     -0.48414    1.41658
  1   288     -0.45752    1.30083
  1   289     -0.41214    1.08335
  1   290     -0.38676    0.95666


Fermi level: -0.39543

No gap

Forces in eV/Ang:
  0 Au   -0.01847   -0.00831   -0.03987
  1 Au   -0.00151    0.01204    0.00725
  2 Pd    0.00544   -0.00280    0.01752
  3 Pd    0.01052   -0.01634    0.01678
  4 Pd    0.00993    0.02366    0.00265
  5 Au    0.01535   -0.00756    0.00182
  6 Pd    0.00320   -0.01327   -0.00581
  7 Pd    0.01547   -0.00598   -0.00946
  8 Pd   -0.01829   -0.00747    0.00643
  9 Pd    0.00071    0.00678    0.02624
 10 Au   -0.00131    0.00565   -0.01527
 11 Pd   -0.00227    0.00627   -0.00671
 12 Pd   -0.00824   -0.00628   -0.00064
 13 Pd   -0.00303    0.01049   -0.00387
 14 Pd    0.01291    0.00199    0.00607
 15 Pd   -0.00871   -0.00753   -0.00743
 16 Pd    0.00048    0.00138   -0.02834
 17 Pd    0.00175    0.01528   -0.00023
 18 Pd   -0.01453   -0.00094    0.00172
 19 Pd   -0.00586   -0.00319   -0.01361
 20 Pd    0.00992    0.00837    0.00115
 21 Pd   -0.00099    0.00730   -0.00781
 22 Pd   -0.00353    0.00054   -0.02201
 23 Au    0.01495    0.00305   -0.02068
 24 Pd    0.00118   -0.00042    0.00635
 25 Pd   -0.00532    0.00103    0.02911
 26 Pd    0.01369   -0.00795    0.01180
 27 Pd    0.03098   -0.00230   -0.00588
 28 Au    0.00320   -0.00962    0.01814
 29 Pd   -0.01177    0.02065   -0.00645
 30 Au    0.00555    0.01491   -0.01074
 31 Au   -0.00762   -0.00771    0.01096
 32 Pd   -0.00759   -0.02190   -0.01052
 33 Pd    0.00402    0.00175   -0.01240
 34 Pd   -0.01193   -0.00526    0.02269
 35 Pd   -0.01666    0.00376   -0.00131
 36 Pd   -0.00204   -0.00135   -0.01531
 37 Pd    0.00016   -0.01127    0.01155
 38 Au   -0.01269    0.00094    0.01985

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.129    14.129   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     78.847    78.847   1.3% ||
Hamiltonian:                                12.463     0.060   0.0% |
 Atomic:                                     1.810     0.495   0.0% |
  XC Correction:                             1.315     1.315   0.0% |
 Calculate atomic Hamiltonians:              6.140     6.140   0.1% |
 Communicate:                                0.021     0.021   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.044     0.044   0.0% |
 XC 3D grid:                                 4.386     4.386   0.1% |
LCAO initialization:                        54.833     0.416   0.0% |
 LCAO eigensolver:                           5.254     0.001   0.0% |
  Calculate projections:                     0.043     0.043   0.0% |
  DenseAtomicCorrection:                     0.039     0.039   0.0% |
  Distribute overlap matrix:                 0.517     0.517   0.0% |
  Orbital Layouts:                           0.323     0.323   0.0% |
  Potential matrix:                          4.301     4.301   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              47.704    47.704   0.8% |
 Set positions (LCAO WFS):                   1.459     0.386   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.657     0.657   0.0% |
  ST tci:                                    0.318     0.318   0.0% |
  mktci:                                     0.095     0.095   0.0% |
PWDescriptor:                                0.484     0.484   0.0% |
Redistribute:                                0.026     0.026   0.0% |
SCF-cycle:                                5840.967   115.361   1.9% ||
 Davidson:                                5080.779  1146.841  19.0% |-------|
  Apply H:                                 395.960   388.499   6.4% |--|
   HMM T:                                    7.461     7.461   0.1% |
  Subspace diag:                           836.397     0.032   0.0% |
   calc_h_matrix:                          561.428   164.473   2.7% ||
    Apply H:                               396.954   389.138   6.4% |--|
     HMM T:                                  7.817     7.817   0.1% |
   diagonalize:                             15.906    15.906   0.3% |
   rotate_psi:                             259.032   259.032   4.3% |-|
  calc. matrices:                         1844.099  1052.764  17.4% |------|
   Apply H:                                791.335   776.469  12.9% |----|
    HMM T:                                  14.866    14.866   0.2% |
  diagonalize:                             344.235   344.235   5.7% |-|
  rotate_psi:                              513.246   513.246   8.5% |--|
 Density:                                  357.024     0.006   0.0% |
  Atomic density matrices:                   1.263     1.263   0.0% |
  Mix:                                     147.734   147.734   2.4% ||
  Multipole moments:                         0.114     0.114   0.0% |
  Pseudo density:                          207.907   207.902   3.4% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              265.746     1.251   0.0% |
  Atomic:                                   43.029    15.580   0.3% |
   XC Correction:                           27.448    27.448   0.5% |
  Calculate atomic Hamiltonians:           126.738   126.738   2.1% ||
  Communicate:                               0.795     0.795   0.0% |
  Poisson:                                   0.958     0.958   0.0% |
  XC 3D grid:                               92.975    92.975   1.5% ||
 Orthonormalize:                            22.057     0.002   0.0% |
  calc_s_matrix:                             3.781     3.781   0.1% |
  inverse-cholesky:                          0.311     0.311   0.0% |
  projections:                              11.989    11.989   0.2% |
  rotate_psi_s:                              5.973     5.973   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.860    33.860   0.6% |
-------------------------------------------------------------------
Total:                                              6035.611 100.0%

Memory usage: 951.84 MiB
Date: Mon Mar 27 05:00:32 2023
