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

User:   lacmarco@node026.cluster
Date:   Thu Mar 23 02:32:58 2023
Arch:   x86_64
Pid:    48134
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10760468.648328

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): 41564, 41666
  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*54*135 grid
  Fine grid: 84*108*270 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*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.85 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Au      Au     Au             
              Au      Au     Pd                   
        Pd             Au             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       Pd                
          Au                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:36:48  -179.346406
iter:   2 02:38:02  -170.445088  -1.24  -1.20
iter:   3 02:39:17  -174.445005  -1.51  -1.26
iter:   4 02:40:33  -160.985350  -1.48  -1.24
iter:   5 02:41:47  -150.447473  -0.75  -1.32
iter:   6 02:43:02  -145.968094  -1.45  -1.60
iter:   7 02:44:17  -141.961940  -2.01  -1.76
iter:   8 02:45:32  -139.374708  -1.84  -1.84
iter:   9 02:46:48  -139.303559  -2.42  -1.99
iter:  10 02:48:04  -138.419342  -2.47  -2.03
iter:  11 02:49:20  -138.396455  -3.29  -2.17
iter:  12 02:50:36  -138.077287c -2.76  -2.18
iter:  13 02:51:50  -137.928614  -3.31  -2.28
iter:  14 02:53:05  -137.868618c -3.00  -2.42
iter:  15 02:54:21  -137.857548c -3.78  -2.51
iter:  16 02:55:36  -137.820192c -3.63  -2.62
iter:  17 02:56:51  -137.797330c -3.81  -2.74
iter:  18 02:58:07  -137.803022c -4.28  -3.00
iter:  19 02:59:11  -137.791642c -4.68  -3.06
iter:  20 03:00:10  -137.790941c -4.92  -3.27
iter:  21 03:01:13  -137.790931c -5.19  -3.41
iter:  22 03:02:17  -137.790536c -5.33  -3.50
iter:  23 03:03:20  -137.791118c -5.79  -3.57
iter:  24 03:04:23  -137.790563c -6.11  -3.65
iter:  25 03:05:33  -137.790934c -5.63  -3.71
iter:  26 03:06:52  -137.790568c -6.10  -3.81
iter:  27 03:08:11  -137.790210c -6.23  -3.93
iter:  28 03:09:30  -137.790143c -6.49  -4.02c
iter:  29 03:10:50  -137.790098c -6.62  -4.14c
iter:  30 03:12:09  -137.790522c -6.66  -4.27c
iter:  31 03:13:29  -137.790172c -7.16  -4.26c
iter:  32 03:14:48  -137.790397c -7.34  -4.39c
iter:  33 03:16:00  -137.790378c -7.44c -4.55c

Converged after 33 iterations.

Dipole moment: (-157.806326, -0.798091, -0.156116) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -235.225464
Potential:      +33.952667
External:        +0.000000
XC:             +67.949080
Entropy (-ST):   -2.551742
Local:           -3.190790
--------------------------
Free energy:   -139.066249
Extrapolated:  -137.790378

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42037    1.53299
  0   355     -0.40985    1.49428
  0   356     -0.38462    1.39319
  0   357     -0.35570    1.26452

  1   354     -0.34921    1.23408
  1   355     -0.33527    1.16719
  1   356     -0.32867    1.13497
  1   357     -0.29363    0.96063


Fermi level: -0.30151

No gap

Forces in eV/Ang:
  0 Pd    0.03155    0.06106    0.45075
  1 Pd   -0.05499   -0.04970    0.45398
  2 Pd   -0.04901    0.01700    0.09879
  3 Au    0.08826   -0.06989   -0.37535
  4 Pd    0.02127   -0.12978   -0.18483
  5 Pd    0.11733   -0.00487   -0.18888
  6 Pd   -0.17795    0.14366    0.03742
  7 Pd   -0.09001    0.06914   -0.02366
  8 Pd    0.11930    0.04138    0.21941
  9 Pd   -0.02089   -0.12976    0.21847
 10 Pd   -0.06146   -0.08302   -0.14823
 11 Pd    0.00951   -0.00635    0.06504
 12 Pd    0.16686   -0.03099   -0.39823
 13 Pd   -0.13018    0.06318   -0.33804
 14 Pd   -0.03016    0.02212   -0.08498
 15 Pd   -0.24681   -0.14016   -0.21159
 16 Pd   -0.20033   -0.16639   -0.30487
 17 Au   -0.08840   -0.25569   -0.35361
 18 Au    0.31664   -0.39629    0.52746
 19 Pd    0.42497   -0.34591    0.21767
 20 Pd   -0.05434    0.16567   -0.12409
 21 Pd   -0.17255    0.02215   -0.12390
 22 Au   -0.03024    0.02672    0.12346
 23 Au   -0.20416   -0.00482    0.42333
 24 Pd    0.03726    0.06002    0.45571
 25 Pd   -0.05771   -0.04484    0.45025
 26 Pd   -0.02204    0.04896    0.09843
 27 Au    0.07898   -0.06266   -0.35610
 28 Pd    0.02729   -0.11668   -0.18979
 29 Pd    0.12864    0.00350   -0.18478
 30 Pd   -0.19741    0.16063    0.01524
 31 Pd   -0.08714    0.07098   -0.02464
 32 Pd    0.16214    0.11913    0.02763
 33 Pd   -0.08622   -0.18590    0.02695
 34 Pd    0.06939    0.07732   -0.14594
 35 Pd    0.11509   -0.09257   -0.34448
 36 Pd   -0.09048    0.11099   -0.33689
 37 Pd    0.06600   -0.15624   -0.39884
 38 Au   -0.32601    0.26499   -0.17886
 39 Pd    0.08733    0.26886   -0.21062
 40 Au    0.23550    0.14019   -0.35471
 41 Pd    0.12847    0.23087   -0.30424
 42 Au    0.45422   -0.22724    0.52814
 43 Pd    0.09241   -0.07617    0.19696
 44 Pd   -0.24574    0.13856    0.13350
 45 Pd   -0.18095    0.21612    0.13312
 46 Au   -0.03693    0.03180    0.58172
 47 Au   -0.03860    0.20388    0.42514

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284041    0.006106   10.045075    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070573    2.193675   10.045398    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583206    4.032549   10.829266    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.801746    1.825216   10.781852    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283013    3.651431   11.620291    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.497433    1.465276   11.619885    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955870    3.312334   12.461901    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169478    1.106237   12.455794    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702444    2.935665   13.299488    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893238    0.719906   13.299394    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377147    2.556784   14.082110    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589058    0.365806   14.103437    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.092758    2.195546   14.876497    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267868    0.006318   14.882516    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789904    1.834416   15.727208    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.563426    4.016833   15.714548    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.465667    1.449124   16.524606    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.272046    3.638839   16.519732    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.210143    1.059693   17.427226    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.016162    3.263376   17.396247    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889893    0.749448   18.181457    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673259    2.933742   18.181476    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.585083    0.369113   19.025599    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.362876    2.564604   19.055586    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874984    4.403292   10.045571    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660674    6.591451   10.045025    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176275    8.433036   10.829230    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.391191    6.223228   10.783776    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.873987    8.050031   11.619794    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.088936    5.863403   11.620296    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544297    7.711320   12.459683    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760137    5.503711   12.455695    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297100    7.340730   13.280310    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.477078    5.111582   13.280242    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.980604    6.970108   14.082339    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189988    4.754474   14.062485    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657397    6.607034   14.882631    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.877858    4.381666   14.876436    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.350692    6.255994   15.717820    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.187212    8.455025   15.714644    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.099622    5.877072   16.519622    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884105    8.084785   16.524669    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.814273    5.473889   17.427294    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573278    7.687641   17.394175    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.461126    5.144027   18.207216    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.262791    7.350429   18.207178    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.174786    4.766911   19.071425    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.969805    6.982763   19.055767    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:17:47  -161.637023  -1.23
iter:   2 03:18:59  -231.799793  -0.74  -1.56
iter:   3 03:20:13  -146.888721  -1.49  -1.28
iter:   4 03:21:26  -138.989914  -1.97  -1.87
iter:   5 03:22:38  -138.403758  -2.57  -2.26
iter:   6 03:23:51  -138.277982  -3.30  -2.43
iter:   7 03:25:04  -138.180312c -3.06  -2.54
iter:   8 03:26:16  -138.239853c -3.52  -2.74
iter:   9 03:27:24  -138.159577c -4.01  -2.66
iter:  10 03:28:30  -138.142362c -4.58  -2.85
iter:  11 03:29:36  -138.137975c -4.64  -2.96
iter:  12 03:30:54  -138.134800c -4.31  -3.06
iter:  13 03:32:11  -138.134071c -4.93  -3.20
iter:  14 03:33:29  -138.134439c -5.21  -3.33
iter:  15 03:34:45  -138.136994c -4.87  -3.28
iter:  16 03:36:03  -138.131882c -5.32  -3.42
iter:  17 03:37:21  -138.131910c -5.39  -3.62
iter:  18 03:38:39  -138.131896c -6.01  -3.81
iter:  19 03:39:57  -138.132200c -6.17  -3.93
iter:  20 03:41:14  -138.131859c -6.41  -3.99
iter:  21 03:42:24  -138.132534c -6.28  -4.05c
iter:  22 03:43:31  -138.131986c -6.69  -4.07c
iter:  23 03:44:31  -138.132103c -6.88  -4.22c
iter:  24 03:45:35  -138.132110c -6.91  -4.31c
iter:  25 03:46:41  -138.132057c -7.21  -4.36c
iter:  26 03:47:47  -138.131890c -7.23  -4.46c
iter:  27 03:48:58  -138.132113c -7.45c -4.53c

Converged after 27 iterations.

Dipole moment: (-154.846957, -1.578710, -0.153844) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -247.379128
Potential:      +44.386610
External:        +0.000000
XC:             +69.329413
Entropy (-ST):   -2.546026
Local:           -3.195995
--------------------------
Free energy:   -139.405126
Extrapolated:  -138.132113

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42027    1.51371
  0   355     -0.40728    1.46434
  0   356     -0.38697    1.38100
  0   357     -0.36441    1.28071

  1   354     -0.35305    1.22761
  1   355     -0.33904    1.16023
  1   356     -0.33004    1.11609
  1   357     -0.29980    0.96542


Fermi level: -0.30672

No gap

Forces in eV/Ang:
  0 Pd    0.02231    0.00621    0.27106
  1 Pd   -0.00286   -0.02111    0.27226
  2 Pd   -0.00439   -0.02786    0.09604
  3 Au    0.07616   -0.06122   -0.06438
  4 Pd   -0.07017    0.01422   -0.16236
  5 Pd   -0.07129    0.04469   -0.12104
  6 Pd    0.06030   -0.05140   -0.06894
  7 Pd   -0.01095    0.01277    0.04540
  8 Pd   -0.03123   -0.12376   -0.13019
  9 Pd    0.11240    0.05271   -0.12984
 10 Pd   -0.00839   -0.03672   -0.16112
 11 Pd   -0.06269    0.05036   -0.16477
 12 Pd   -0.02410   -0.01878   -0.03486
 13 Pd   -0.01215    0.13105   -0.05501
 14 Pd   -0.02071    0.01511   -0.08343
 15 Pd   -0.05300    0.01842   -0.02881
 16 Pd    0.08834   -0.05448    0.04043
 17 Au    0.10317   -0.05645    0.09804
 18 Au   -0.12167    0.07617    0.17207
 19 Pd   -0.05005    0.04164    0.02192
 20 Pd    0.14465   -0.05483   -0.02801
 21 Pd    0.08399   -0.12697   -0.02833
 22 Au   -0.03835    0.03266   -0.00350
 23 Au   -0.10920    0.06621    0.01916
 24 Pd    0.01914    0.00431    0.27297
 25 Pd   -0.00438   -0.02449    0.27067
 26 Pd    0.02809    0.01146    0.09578
 27 Au    0.07309   -0.05850   -0.08871
 28 Pd   -0.05909    0.05906   -0.12115
 29 Pd   -0.02986    0.06494   -0.16211
 30 Pd    0.00390   -0.00497   -0.00319
 31 Pd   -0.01571    0.00623    0.04458
 32 Pd    0.00367   -0.04185   -0.11120
 33 Pd    0.04014    0.00283   -0.11094
 34 Pd    0.03518    0.01661   -0.16106
 35 Pd   -0.06172    0.05093   -0.13154
 36 Pd   -0.13180   -0.01583   -0.05577
 37 Pd    0.01434    0.02764   -0.03433
 38 Au    0.01207   -0.01033   -0.00843
 39 Pd   -0.02973    0.04771   -0.02937
 40 Au    0.07881   -0.08806    0.09826
 41 Pd    0.07438   -0.07377    0.04021
 42 Au   -0.09791    0.10400    0.17356
 43 Pd   -0.05122    0.04260    0.09188
 44 Pd    0.16649   -0.05964    0.03514
 45 Pd    0.09355   -0.14772    0.03478
 46 Au   -0.06327    0.05290   -0.01111
 47 Au   -0.08729    0.09674    0.02012

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287145    0.008010   10.084127    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069161    2.190343   10.084648    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581743    4.029796   10.841890    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.811954    1.817031   10.767235    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275650    3.650425   11.598595    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491858    1.470138   11.602693    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959018    3.309490   12.454997    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166470    1.109031   12.460361    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701353    2.922756   13.289409    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905295    0.723171   13.289335    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374992    2.551056   14.061279    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582291    0.371268   14.086447    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.093406    2.192845   14.864701    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263928    0.022118   14.869681    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787005    1.836534   15.716258    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.552631    4.016086   15.707138    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.471482    1.439766   16.523022    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.281735    3.627485   16.523571    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.202946    1.060256   17.456822    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.019069    3.261109   17.403013    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904863    0.746662   18.175878    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679144    2.920094   18.175865    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.580225    0.373269   19.027669    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.346694    2.571856   19.066140    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877850    4.404965   10.084934    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659038    6.587840   10.084025    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178953    8.435282   10.841818    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.400874    6.215489   10.766843    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867974    8.054261   11.602571    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.088185    5.870680   11.598628    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540800    7.713967   12.459633    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.756659    5.505815   12.460152    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.300735    7.338458   13.268520    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479816    5.108195   13.268467    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.985890    6.973490   14.061562    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185431    4.758283   14.041029    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.640970    6.607487   14.869735    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.880764    4.381623   14.864686    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.345540    6.260123   15.713324    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.185651    8.465672   15.707192    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.113056    5.870091   16.523464    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.894917    8.081196   16.523073    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.812451    5.480905   17.457069    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.569435    7.690852   17.408293    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.474709    5.140169   18.213773    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269569    7.338339   18.213688    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.167029    4.773413   19.081774    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.959350    6.997557   19.066464    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:51:06  -145.513959  -1.84
iter:   2 03:52:29  -176.057549  -1.23  -1.82
iter:   3 03:53:54  -141.760619  -1.91  -1.50
iter:   4 03:55:18  -138.617830  -2.46  -2.08
iter:   5 03:56:43  -138.318189  -3.05  -2.49
iter:   6 03:58:08  -138.259552  -3.50  -2.68
iter:   7 03:59:33  -138.255246c -4.05  -2.88
iter:   8 04:01:03  -138.229688c -4.10  -2.90
iter:   9 04:02:28  -138.230630c -4.63  -3.11
iter:  10 04:03:53  -138.228258c -5.07  -3.15
iter:  11 04:05:18  -138.224724c -4.88  -3.24
iter:  12 04:06:41  -138.224686c -5.26  -3.50
iter:  13 04:08:06  -138.224957c -5.64  -3.60
iter:  14 04:09:25  -138.224718c -5.51  -3.70
iter:  15 04:10:40  -138.224000c -5.64  -3.45
iter:  16 04:12:07  -138.223724c -6.04  -3.83
iter:  17 04:13:31  -138.224040c -6.15  -3.90
iter:  18 04:15:02  -138.224126c -6.06  -4.04c
iter:  19 04:16:26  -138.223990c -6.53  -4.07c
iter:  20 04:17:50  -138.224065c -7.00  -4.20c
iter:  21 04:19:08  -138.223717c -6.65  -4.25c
iter:  22 04:20:25  -138.223829c -7.28  -4.44c
iter:  23 04:21:38  -138.223693c -7.21  -4.67c
iter:  24 04:22:55  -138.223753c -7.55c -4.59c

Converged after 24 iterations.

Dipole moment: (-157.720256, -2.588577, -0.154290) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -247.405282
Potential:      +44.311934
External:        +0.000000
XC:             +69.330173
Entropy (-ST):   -2.536523
Local:           -3.192317
--------------------------
Free energy:   -139.492015
Extrapolated:  -138.223753

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42411    1.50445
  0   355     -0.41270    1.46071
  0   356     -0.39065    1.36962
  0   357     -0.37181    1.28563

  1   354     -0.35947    1.22799
  1   355     -0.34296    1.14843
  1   356     -0.33365    1.10261
  1   357     -0.30829    0.97617


Fermi level: -0.31305

No gap

Forces in eV/Ang:
  0 Pd    0.02315   -0.02245    0.10565
  1 Pd    0.02465   -0.01997    0.08242
  2 Pd    0.00823   -0.02103    0.01260
  3 Au    0.03972   -0.03286   -0.09440
  4 Pd   -0.03836    0.03233   -0.11307
  5 Pd   -0.05053    0.01690   -0.10266
  6 Pd    0.03512   -0.03001    0.04695
  7 Pd    0.00961    0.00486    0.10667
  8 Pd   -0.03623   -0.03498   -0.09848
  9 Pd    0.02572    0.04123   -0.09869
 10 Pd   -0.01659    0.06179   -0.02954
 11 Pd   -0.02070    0.01663   -0.08131
 12 Pd   -0.03894    0.03039    0.04488
 13 Pd    0.00436    0.00473    0.05996
 14 Pd    0.00717   -0.00639   -0.03383
 15 Pd    0.03477    0.04873    0.02317
 16 Pd    0.07367    0.01423   -0.00241
 17 Au    0.04034    0.01646   -0.00673
 18 Au   -0.02915    0.01657    0.09159
 19 Pd   -0.04642    0.03872   -0.00572
 20 Pd    0.02232   -0.03494   -0.05332
 21 Pd    0.04046   -0.01261   -0.05289
 22 Au    0.00518   -0.00251    0.03439
 23 Au   -0.04832    0.05197    0.01969
 24 Pd    0.02332   -0.02197    0.08258
 25 Pd    0.02534   -0.01919    0.10495
 26 Pd    0.02180   -0.00374    0.01246
 27 Au    0.03874   -0.03184   -0.07093
 28 Pd   -0.02799    0.04527   -0.10256
 29 Pd   -0.04010    0.02957   -0.11258
 30 Pd    0.03415   -0.02946    0.07915
 31 Pd   -0.00444   -0.01232    0.10648
 32 Pd   -0.03528   -0.02537   -0.03520
 33 Pd    0.01726    0.03851   -0.03455
 34 Pd   -0.06321    0.00436   -0.03018
 35 Pd   -0.04026    0.03341   -0.00347
 36 Pd   -0.00413   -0.00594    0.05976
 37 Pd   -0.03757    0.03124    0.04506
 38 Au    0.02799   -0.02277    0.00582
 39 Pd   -0.04147   -0.04449    0.02301
 40 Au   -0.00613   -0.04098   -0.00631
 41 Pd    0.00218   -0.07382   -0.00224
 42 Au   -0.02134    0.02604    0.09314
 43 Pd    0.01890   -0.01422    0.02980
 44 Pd    0.06665   -0.03531   -0.04288
 45 Pd    0.04906   -0.05567   -0.04328
 46 Au   -0.01179    0.01121   -0.02045
 47 Au   -0.05973    0.03932    0.02027

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291810    0.005801   10.115499    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071900    2.185903   10.112617    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582063    4.026053   10.848302    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.821664    1.809103   10.745093    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268074    3.653650   11.573682    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483952    1.473970   11.580547    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963306    3.305696   12.460535    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166144    1.111255   12.477402    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696854    2.914365   13.274119    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912273    0.728914   13.274009    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371263    2.557890   14.049537    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577411    0.375209   14.070216    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089476    2.196341   14.864027    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262134    0.027854   14.871614    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786967    1.836390   15.707262    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.552295    4.021738   15.706364    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482066    1.437581   16.519040    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.289549    3.624151   16.519929    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.199884    1.058763   17.484267    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.017335    3.262689   17.406296    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911786    0.742372   18.165031    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685048    2.914659   18.165074    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.579345    0.374319   19.034696    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.332831    2.581617   19.076434    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882534    4.402754   10.112976    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661791    6.583491   10.115271    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182738    8.435852   10.848195    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.410196    6.207911   10.747789    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862392    8.061013   11.580422    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.083295    5.877169   11.573796    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542903    7.711949   12.471671    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.754120    5.505287   12.477124    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298132    7.335263   13.260262    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.482266    5.111104   13.260304    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.978578    6.975888   14.049763    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.179324    4.763387   14.030982    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.634866    6.607879   14.871633    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876610    4.384673   14.864045    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.344918    6.260610   15.711089    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.179901    8.464736   15.706391    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.118306    5.863468   16.519874    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.899574    8.071524   16.519119    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.813484    5.484383   17.484804    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572178    7.688807   17.418727    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485909    5.135243   18.210536    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276925    7.328891   18.210374    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.162729    4.777227   19.087634    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.947084    7.009682   19.076905    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:24:51  -141.124584  -2.14
iter:   2 04:26:06  -158.907778  -1.60  -2.03
iter:   3 04:27:22  -139.875140  -2.21  -1.65
iter:   4 04:28:38  -138.406473  -2.80  -2.24
iter:   5 04:29:54  -138.294281  -3.41  -2.72
iter:   6 04:31:09  -138.281452c -4.15  -2.95
iter:   7 04:32:24  -138.272430c -4.33  -3.06
iter:   8 04:33:40  -138.265962c -4.44  -3.18
iter:   9 04:34:50  -138.268681c -5.18  -3.37
iter:  10 04:35:56  -138.266018c -5.26  -3.36
iter:  11 04:37:00  -138.265816c -5.28  -3.54
iter:  12 04:38:04  -138.265445c -5.67  -3.73
iter:  13 04:38:59  -138.265364c -5.84  -3.80
iter:  14 04:39:49  -138.265283c -6.00  -3.94
iter:  15 04:40:45  -138.265316c -6.35  -4.09c
iter:  16 04:41:41  -138.264935c -6.57  -4.20c
iter:  17 04:42:30  -138.265567c -6.64  -4.12c
iter:  18 04:43:42  -138.265205c -6.75  -4.18c
iter:  19 04:44:54  -138.265283c -7.05  -4.36c
iter:  20 04:46:15  -138.265349c -7.36  -4.41c
iter:  21 04:47:43  -138.265361c -7.46c -4.44c

Converged after 21 iterations.

Dipole moment: (-159.612364, -2.862526, -0.149414) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -247.753931
Potential:      +44.526313
External:        +0.000000
XC:             +69.400442
Entropy (-ST):   -2.525333
Local:           -3.175518
--------------------------
Free energy:   -139.528027
Extrapolated:  -138.265361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42892    1.49939
  0   355     -0.41909    1.46161
  0   356     -0.39559    1.36429
  0   357     -0.37695    1.28086

  1   354     -0.36601    1.22977
  1   355     -0.34721    1.13904
  1   356     -0.33710    1.08914
  1   357     -0.31550    0.98140


Fermi level: -0.31922

No gap

Forces in eV/Ang:
  0 Pd    0.02348   -0.02612    0.01092
  1 Pd    0.02573   -0.02063   -0.01946
  2 Pd    0.00359    0.00760   -0.03319
  3 Au   -0.00812    0.00544   -0.09652
  4 Pd    0.01466   -0.00466   -0.01773
  5 Pd    0.03019   -0.02007   -0.02537
  6 Pd   -0.01770    0.01378    0.06430
  7 Pd   -0.01843    0.01586    0.06533
  8 Pd   -0.00754    0.04554   -0.01259
  9 Pd   -0.04604   -0.00133   -0.01273
 10 Pd   -0.03297    0.04968   -0.00950
 11 Pd    0.01686   -0.01379   -0.01370
 12 Pd   -0.00641    0.00293    0.08180
 13 Pd    0.00205   -0.02546    0.09602
 14 Pd    0.01874   -0.01518   -0.02260
 15 Pd    0.01438    0.02477   -0.00713
 16 Pd    0.01069    0.01164    0.00686
 17 Au   -0.00029    0.01667    0.00861
 18 Au   -0.00613    0.02103    0.03450
 19 Pd   -0.01626    0.01412   -0.01329
 20 Pd   -0.00740    0.00043   -0.04994
 21 Pd   -0.00041    0.00816   -0.04932
 22 Au    0.02040   -0.01501   -0.00955
 23 Au    0.00659    0.01801   -0.00331
 24 Pd    0.02454   -0.02194   -0.01994
 25 Pd    0.03012   -0.01880    0.01086
 26 Pd   -0.00862   -0.00687   -0.03340
 27 Au   -0.00417    0.00190   -0.04180
 28 Pd    0.02497   -0.02620   -0.02550
 29 Pd    0.00730   -0.01467   -0.01761
 30 Pd    0.01108   -0.01058    0.06867
 31 Pd   -0.01999    0.01375    0.06531
 32 Pd   -0.03215    0.00760   -0.00673
 33 Pd   -0.01388    0.03001   -0.00624
 34 Pd   -0.05525    0.02178   -0.00965
 35 Pd   -0.00678    0.00562   -0.01443
 36 Pd    0.02520    0.00259    0.09635
 37 Pd   -0.00487    0.00483    0.08186
 38 Au    0.02212   -0.01795   -0.00613
 39 Pd   -0.02125   -0.01952   -0.00729
 40 Au   -0.01517   -0.00160    0.00864
 41 Pd   -0.00894   -0.01169    0.00734
 42 Au   -0.02060    0.00299    0.03565
 43 Pd    0.01979   -0.01533    0.00485
 44 Pd    0.00573   -0.00365   -0.05433
 45 Pd    0.00538   -0.00368   -0.05444
 46 Au    0.02295   -0.01699   -0.02950
 47 Au   -0.01450   -0.00793   -0.00287

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295997    0.002323   10.127238    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075485    2.182089   10.119917    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582403    4.025999   10.846769    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.823629    1.807366   10.727084    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267669    3.653534   11.564300    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485657    1.472712   11.571229    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962212    3.306418   12.468891    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163409    1.113995   12.489334    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694955    2.917071   13.268559    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909145    0.730174   13.268426    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366161    2.564765   14.043762    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577855    0.374829   14.063535    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088031    2.197054   14.872807    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261592    0.027522   14.882563    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788987    1.834695   15.701478    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.552785    4.025811   15.704452    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486025    1.437554   16.518934    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.292061    3.624302   16.520715    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.197768    1.061138   17.497180    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015353    3.264456   17.406035    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913838    0.741331   18.156062    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686744    2.913126   18.156191    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.581194    0.373100   19.035062    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.329202    2.586534   19.079202    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886831    4.399775   10.120242    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665905    6.579894   10.126973    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182662    8.435355   10.846625    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.412525    6.205845   10.736988    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863812    8.059443   11.571085    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.083231    5.877363   11.564448    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544268    7.710562   12.482568    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750722    5.507168   12.489028    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294032    7.335381   13.256537    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481275    5.115017   13.256660    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970860    6.979473   14.043963    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176827    4.765469   14.024805    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.635022    6.608346   14.882611    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875557    4.385825   14.872844    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.346957    6.258946   15.709364    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175983    8.463347   15.704449    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.118935    5.861256   16.520674    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.900563    8.067866   16.519078    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.810942    5.486174   17.497936    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574761    7.686847   17.422919    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490232    5.133444   18.203851    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279721    7.325319   18.203655    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.163930    4.776543   19.086273    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.941771    7.012660   19.079772    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:49:45  -138.378927  -2.81
iter:   2 04:51:10  -139.400698  -3.01  -2.71
iter:   3 04:52:34  -138.299945  -3.37  -2.25
iter:   4 04:54:02  -138.282598  -4.22  -3.11
iter:   5 04:55:28  -138.281561c -4.86  -3.37
iter:   6 04:56:52  -138.280381c -4.94  -3.45
iter:   7 04:58:16  -138.280438c -5.22  -3.57
iter:   8 04:59:39  -138.280274c -5.49  -3.71
iter:   9 05:01:03  -138.281950c -5.61  -3.85
iter:  10 05:02:27  -138.280175c -6.03  -3.82
iter:  11 05:03:52  -138.280510c -6.13  -3.99
iter:  12 05:05:15  -138.280489c -6.48  -4.15c
iter:  13 05:06:44  -138.280139c -6.49  -4.23c
iter:  14 05:08:09  -138.280075c -6.82  -4.39c
iter:  15 05:09:32  -138.280010c -6.99  -4.48c
iter:  16 05:10:55  -138.280434c -7.10  -4.51c
iter:  17 05:12:17  -138.280173c -7.30  -4.41c
iter:  18 05:13:41  -138.280191c -7.81c -4.73c

Converged after 18 iterations.

Dipole moment: (-159.720210, -2.722528, -0.143827) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -248.006136
Potential:      +44.717629
External:        +0.000000
XC:             +69.439327
Entropy (-ST):   -2.521625
Local:           -3.170198
--------------------------
Free energy:   -139.541003
Extrapolated:  -138.280191

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43285    1.50098
  0   355     -0.42307    1.46347
  0   356     -0.39887    1.36337
  0   357     -0.38002    1.27888

  1   354     -0.36940    1.22923
  1   355     -0.35038    1.13739
  1   356     -0.33938    1.08310
  1   357     -0.31878    0.98030


Fermi level: -0.32272

No gap

Forces in eV/Ang:
  0 Pd    0.01654   -0.02293   -0.00784
  1 Pd    0.01922   -0.01403   -0.01860
  2 Pd    0.00334   -0.00277   -0.02663
  3 Au    0.00347   -0.00427   -0.04181
  4 Pd    0.01688   -0.00334    0.00023
  5 Pd    0.00702   -0.01367   -0.00588
  6 Pd   -0.00298    0.00209    0.03349
  7 Pd   -0.01394    0.01169    0.04223
  8 Pd   -0.01651    0.02015   -0.01225
  9 Pd   -0.02298    0.01235   -0.01227
 10 Pd   -0.01771    0.01703    0.02081
 11 Pd    0.00447   -0.00388    0.01306
 12 Pd   -0.00743   -0.00234    0.05474
 13 Pd   -0.00588    0.00091    0.06460
 14 Pd    0.02089   -0.01666   -0.02679
 15 Pd    0.00069    0.00384   -0.00845
 16 Pd   -0.01354    0.00873   -0.00577
 17 Au   -0.02255    0.00318   -0.01379
 18 Au    0.00668    0.00606    0.01718
 19 Pd    0.01274   -0.00918    0.00147
 20 Pd   -0.00132    0.00959   -0.03626
 21 Pd   -0.00865    0.00015   -0.03588
 22 Au    0.01226   -0.00842   -0.01856
 23 Au    0.00577    0.00205    0.00331
 24 Pd    0.01686   -0.01676   -0.01900
 25 Pd    0.02558   -0.01298   -0.00783
 26 Pd    0.00185   -0.00463   -0.02681
 27 Au   -0.00046   -0.00115   -0.01731
 28 Pd    0.01407   -0.00478   -0.00597
 29 Pd    0.00615   -0.01683    0.00005
 30 Pd    0.00725   -0.00675    0.04411
 31 Pd   -0.01474    0.01040    0.04221
 32 Pd   -0.02756    0.00916   -0.00976
 33 Pd   -0.01460    0.02526   -0.00966
 34 Pd   -0.02027    0.01364    0.02070
 35 Pd    0.00042   -0.00061    0.00300
 36 Pd   -0.00255    0.00502    0.06509
 37 Pd    0.00010    0.00692    0.05487
 38 Au    0.01901   -0.01523   -0.02296
 39 Pd   -0.00333   -0.00132   -0.00882
 40 Au   -0.00672    0.02242   -0.01352
 41 Pd   -0.01080    0.01256   -0.00537
 42 Au   -0.00385   -0.00673    0.01803
 43 Pd    0.00981   -0.00711    0.00748
 44 Pd   -0.01488    0.00296   -0.03126
 45 Pd   -0.00501    0.01508   -0.03143
 46 Au    0.02478   -0.01846   -0.00936
 47 Au    0.00089   -0.00405    0.00350

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299925   -0.000940   10.138253    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078849    2.178510   10.126766    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582721    4.025949   10.845330    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.825473    1.805736   10.710185    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267289    3.653426   11.555495    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.487257    1.471531   11.562485    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961186    3.307096   12.476732    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160842    1.116565   12.500530    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693173    2.919609   13.263342    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906211    0.731356   13.263188    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.361373    2.571216   14.038342    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578271    0.374472   14.057267    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086674    2.197724   14.881045    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261083    0.027210   14.892837    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790882    1.833104   15.696051    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.553244    4.029633   15.702658    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489740    1.437528   16.518835    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.294419    3.624444   16.521453    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.195782    1.063368   17.509296    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.013493    3.266114   17.405791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915764    0.740353   18.147646    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688337    2.911687   18.147855    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.582929    0.371956   19.035406    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.325797    2.591148   19.081799    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890863    4.396981   10.127059    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669766    6.576518   10.137954    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182590    8.434888   10.845151    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.414711    6.203907   10.726853    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.865146    8.057969   11.562323    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.083172    5.877545   11.555675    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.545549    7.709259   12.492794    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747533    5.508933   12.500198    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290184    7.335492   13.253042    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480346    5.118689   13.253240    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.963618    6.982838   14.038522    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174484    4.767422   14.019008    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.635168    6.608784   14.892912    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874569    4.386907   14.881101    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.348870    6.257385   15.707746    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172307    8.462044   15.702628    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.119524    5.859180   16.521424    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901492    8.064435   16.519039    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.808557    5.487855   17.510259    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577185    7.685008   17.426853    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.494288    5.131756   18.197578    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282346    7.321967   18.197350    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.165056    4.775901   19.084995    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.936785    7.015453   19.082462    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:15:38  -138.327848  -2.87
iter:   2 05:16:48  -138.427925  -3.53  -2.92
iter:   3 05:18:41  -138.324044c -3.82  -2.72
iter:   4 05:19:57  -138.288854c -4.48  -2.91
iter:   5 05:21:00  -138.287478c -4.93  -3.42
iter:   6 05:22:07  -138.286692c -5.02  -3.50
iter:   7 05:23:34  -138.286650c -5.30  -3.63
iter:   8 05:25:11  -138.286620c -5.59  -3.75
iter:   9 05:26:31  -138.287685c -5.61  -3.89
iter:  10 05:27:58  -138.286179c -5.99  -3.93
iter:  11 05:29:24  -138.286670c -6.12  -3.85
iter:  12 05:30:39  -138.286641c -6.53  -4.21c
iter:  13 05:31:55  -138.286403c -6.61  -4.30c
iter:  14 05:33:08  -138.286346c -6.86  -4.44c
iter:  15 05:34:29  -138.286344c -7.12  -4.52c
iter:  16 05:35:42  -138.286626c -7.21  -4.57c
iter:  17 05:37:03  -138.286388c -7.48c -4.57c

Converged after 17 iterations.

Dipole moment: (-159.800545, -2.591382, -0.138862) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -248.025097
Potential:      +44.696363
External:        +0.000000
XC:             +69.469308
Entropy (-ST):   -2.517918
Local:           -3.168003
--------------------------
Free energy:   -139.545347
Extrapolated:  -138.286388

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43631    1.50183
  0   355     -0.42658    1.46455
  0   356     -0.40217    1.36365
  0   357     -0.38251    1.27544

  1   354     -0.37254    1.22880
  1   355     -0.35336    1.13615
  1   356     -0.34151    1.07760
  1   357     -0.32180    0.97921


Fermi level: -0.32596

No gap

Forces in eV/Ang:
  0 Pd    0.01146   -0.01803   -0.02478
  1 Pd    0.00951   -0.00751   -0.01919
  2 Pd    0.00670   -0.01154   -0.01919
  3 Au    0.01831   -0.01667    0.01077
  4 Pd    0.01948   -0.00291    0.01966
  5 Pd   -0.01100   -0.00746    0.01642
  6 Pd    0.00481   -0.00392    0.00617
  7 Pd   -0.01061    0.00728    0.01530
  8 Pd   -0.02159    0.00383   -0.01009
  9 Pd   -0.00799    0.02047   -0.01007
 10 Pd   -0.00395   -0.01082    0.04725
 11 Pd   -0.00437    0.00316    0.03618
 12 Pd   -0.00648   -0.00609    0.03187
 13 Pd   -0.01041    0.01733    0.03698
 14 Pd    0.02122   -0.01663   -0.02986
 15 Pd   -0.00866   -0.01322   -0.00962
 16 Pd   -0.03605    0.00893   -0.01366
 17 Au   -0.04264   -0.00442   -0.03333
 18 Au    0.01826   -0.00783    0.00308
 19 Pd    0.03532   -0.02736    0.01399
 20 Pd   -0.00222    0.01684   -0.02273
 21 Pd   -0.01641   -0.00072   -0.02261
 22 Au    0.00659   -0.00383   -0.02819
 23 Au    0.00852   -0.01246    0.00705
 24 Pd    0.00860   -0.00837   -0.01957
 25 Pd    0.01973   -0.00923   -0.02475
 26 Pd    0.01141   -0.00631   -0.01933
 27 Au    0.00705   -0.00725    0.00735
 28 Pd    0.00436    0.01164    0.01638
 29 Pd    0.00599   -0.01913    0.01919
 30 Pd    0.00115   -0.00105    0.01944
 31 Pd   -0.00956    0.00832    0.01531
 32 Pd   -0.02318    0.01319   -0.01254
 33 Pd   -0.01773    0.02031   -0.01276
 34 Pd    0.00967    0.00596    0.04719
 35 Pd    0.00836   -0.00743    0.02261
 36 Pd   -0.01985    0.00621    0.03765
 37 Pd    0.00389    0.00678    0.03197
 38 Au    0.01768   -0.01396   -0.03753
 39 Pd    0.01166    0.01185   -0.01020
 40 Au   -0.00361    0.04324   -0.03286
 41 Pd   -0.01548    0.03442   -0.01339
 42 Au    0.01163   -0.01539    0.00364
 43 Pd    0.00459   -0.00282    0.00802
 44 Pd   -0.03686    0.01174   -0.01475
 45 Pd   -0.01783    0.03464   -0.01498
 46 Au    0.02726   -0.02048    0.00637
 47 Au    0.01553   -0.00395    0.00698

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301671   -0.003371   10.136774    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080430    2.177247   10.125151    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583503    4.024830   10.842982    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.827362    1.803996   10.709144    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269233    3.653227   11.556514    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.486411    1.470532   11.563192    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961709    3.306646   12.478480    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159408    1.117639   12.503781    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690587    2.920442   13.261246    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904880    0.733733   13.261093    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.360251    2.571201   14.042280    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577934    0.374702   14.059767    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085603    2.197137   14.886341    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260171    0.028867   14.898821    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793367    1.831143   15.692276    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.552731    4.029108   15.701627    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486987    1.438616   16.518111    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.290705    3.624397   16.519108    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.196610    1.063799   17.510621    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015992    3.264243   17.406759    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.916062    0.741631   18.144238    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687237    2.911223   18.144471    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.583915    0.371347   19.032243    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.326519    2.590616   19.082087    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892329    4.395602   10.125397    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672462    6.575106   10.136475    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183680    8.434103   10.842784    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.415564    6.203030   10.726595    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.865860    8.058915   11.563024    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.083670    5.875588   11.556651    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546136    7.708726   12.496279    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746143    5.510029   12.503447    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286987    7.336674   13.251120    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.478527    5.121602   13.251310    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.963398    6.983923   14.042448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174773    4.767130   14.020708    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.633278    6.609281   14.898965    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874837    4.387975   14.886412    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.351522    6.255269   15.704008    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172762    8.462711   15.701532    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.118925    5.862924   16.519129    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.899940    8.067036   16.518353    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.808360    5.487074   17.511672    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577780    7.684638   17.427969    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491726    5.132438   18.194882    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281288    7.324468   18.194628    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.168057    4.773672   19.084321    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.937653    7.015101   19.082755    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:39:03  -138.334376  -3.49
iter:   2 05:40:01  -138.851943  -3.33  -2.86
iter:   3 05:41:03  -138.292622  -3.72  -2.39
iter:   4 05:42:23  -138.290382  -4.95  -3.24
iter:   5 05:43:19  -138.289696c -5.47  -3.53
iter:   6 05:44:13  -138.289687c -5.69  -3.54
iter:   7 05:45:15  -138.289836c -5.73  -3.72
iter:   8 05:46:09  -138.290281c -5.91  -3.89
iter:   9 05:47:00  -138.289404c -6.34  -4.08c
iter:  10 05:48:10  -138.289937c -6.53  -4.01c
iter:  11 05:49:23  -138.289498c -6.84  -4.24c
iter:  12 05:50:37  -138.289622c -6.97  -4.36c
iter:  13 05:51:48  -138.289592c -7.19  -4.44c
iter:  14 05:53:00  -138.289694c -7.38  -4.60c
iter:  15 05:54:12  -138.289594c -7.60c -4.68c

Converged after 15 iterations.

Dipole moment: (-159.557032, -2.412129, -0.136992) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -248.169078
Potential:      +44.818034
External:        +0.000000
XC:             +69.500194
Entropy (-ST):   -2.518286
Local:           -3.179601
--------------------------
Free energy:   -139.548737
Extrapolated:  -138.289594

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43714    1.50403
  0   355     -0.42787    1.46863
  0   356     -0.40235    1.36335
  0   357     -0.38236    1.27365

  1   354     -0.37271    1.22841
  1   355     -0.35323    1.13432
  1   356     -0.34192    1.07842
  1   357     -0.32205    0.97924


Fermi level: -0.32620

No gap

Forces in eV/Ang:
  0 Pd    0.00643   -0.01067    0.00121
  1 Pd    0.00894   -0.00780    0.00294
  2 Pd    0.00791   -0.00953   -0.00765
  3 Au    0.00713   -0.00694    0.00682
  4 Pd    0.00855   -0.00909    0.02031
  5 Pd    0.00691   -0.00776    0.01846
  6 Pd    0.00162   -0.00152    0.00013
  7 Pd   -0.00969    0.00516   -0.00192
  8 Pd   -0.00276    0.00821   -0.00692
  9 Pd   -0.00872    0.00099   -0.00711
 10 Pd   -0.01136   -0.00259    0.00541
 11 Pd   -0.00190    0.00133    0.00540
 12 Pd    0.00273    0.00294    0.01131
 13 Pd   -0.00608    0.00194    0.01939
 14 Pd   -0.00008    0.00066   -0.02772
 15 Pd   -0.01178   -0.00071   -0.01722
 16 Pd   -0.01483    0.00499    0.00206
 17 Au   -0.01293    0.00114    0.00148
 18 Au    0.00166    0.00410   -0.00015
 19 Pd    0.00648   -0.00442   -0.00042
 20 Pd    0.00510   -0.00001   -0.00738
 21 Pd    0.00175   -0.00422   -0.00728
 22 Au    0.00092    0.00067   -0.01498
 23 Au    0.00124   -0.00430   -0.00286
 24 Pd    0.00877   -0.00815    0.00272
 25 Pd    0.01103   -0.00544    0.00132
 26 Pd    0.00953   -0.00744   -0.00785
 27 Au    0.00980   -0.00901    0.00318
 28 Pd    0.00856   -0.00629    0.01835
 29 Pd    0.00981   -0.00728    0.02003
 30 Pd   -0.01081    0.00843    0.00415
 31 Pd   -0.00740    0.00796   -0.00170
 32 Pd    0.00229    0.01522   -0.00760
 33 Pd   -0.01484   -0.00530   -0.00765
 34 Pd    0.00003    0.01121    0.00538
 35 Pd    0.00835   -0.00705    0.00314
 36 Pd   -0.00358    0.00503    0.01980
 37 Pd   -0.00270   -0.00354    0.01134
 38 Au   -0.00691    0.00600   -0.02186
 39 Pd   -0.00104    0.01219   -0.01745
 40 Au   -0.00321    0.01310    0.00147
 41 Pd   -0.00723    0.01431    0.00226
 42 Au   -0.00299   -0.00160    0.00025
 43 Pd    0.00673   -0.00487   -0.00329
 44 Pd   -0.00304    0.00077   -0.00739
 45 Pd   -0.00030    0.00381   -0.00756
 46 Au    0.01142   -0.00783   -0.01610
 47 Au    0.00588    0.00154   -0.00272

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    56.495    56.495   0.5% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    157.516   157.516   1.3% ||
Hamiltonian:                                29.968     0.147   0.0% |
 Atomic:                                     8.309     6.185   0.1% |
  XC Correction:                             2.124     2.124   0.0% |
 Calculate atomic Hamiltonians:             13.992    13.992   0.1% |
 Communicate:                                0.080     0.080   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.069     0.069   0.0% |
 XC 3D grid:                                 7.369     7.369   0.1% |
LCAO initialization:                       131.283     0.574   0.0% |
 LCAO eigensolver:                           6.612     0.002   0.0% |
  Calculate projections:                     0.074     0.074   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.394     0.394   0.0% |
  Potential matrix:                          6.045     6.045   0.0% |
  Sum over cells:                            0.050     0.050   0.0% |
 LCAO to grid:                             122.664   122.664   1.0% |
 Set positions (LCAO WFS):                   1.433     0.251   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.718     0.718   0.0% |
  ST tci:                                    0.361     0.361   0.0% |
  mktci:                                     0.101     0.101   0.0% |
PWDescriptor:                                0.767     0.767   0.0% |
Redistribute:                                0.052     0.052   0.0% |
SCF-cycle:                               11648.428   209.996   1.7% ||
 Davidson:                                9956.319  1796.691  14.9% |-----|
  Apply H:                                1067.335  1049.496   8.7% |--|
   HMM T:                                   17.839    17.839   0.1% |
  Subspace diag:                          1703.894     0.044   0.0% |
   calc_h_matrix:                         1297.792   274.125   2.3% ||
    Apply H:                              1023.667  1005.550   8.3% |--|
     HMM T:                                 18.116    18.116   0.1% |
   diagonalize:                             45.526    45.526   0.4% |
   rotate_psi:                             360.533   360.533   3.0% ||
  calc. matrices:                         3780.107  1664.378  13.8% |-----|
   Apply H:                               2115.729  2080.406  17.2% |------|
    HMM T:                                  35.323    35.323   0.3% |
  diagonalize:                             956.096   956.096   7.9% |--|
  rotate_psi:                              652.196   652.196   5.4% |-|
 Density:                                  943.486     0.008   0.0% |
  Atomic density matrices:                   1.948     1.948   0.0% |
  Mix:                                     364.784   364.784   3.0% ||
  Multipole moments:                         0.134     0.134   0.0% |
  Pseudo density:                          576.613   576.605   4.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              496.541     2.629   0.0% |
  Atomic:                                   62.182    31.230   0.3% |
   XC Correction:                           30.951    30.951   0.3% |
  Calculate atomic Hamiltonians:           289.008   289.008   2.4% ||
  Communicate:                               2.618     2.618   0.0% |
  Poisson:                                   1.539     1.539   0.0% |
  XC 3D grid:                              138.565   138.565   1.1% |
 Orthonormalize:                            42.086     0.004   0.0% |
  calc_s_matrix:                             8.325     8.325   0.1% |
  inverse-cholesky:                          0.725     0.725   0.0% |
  projections:                              23.650    23.650   0.2% |
  rotate_psi_s:                              9.383     9.383   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      69.437    69.437   0.6% |
-------------------------------------------------------------------
Total:                                             12093.948 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 05:54:32 2023
