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

User:   lacmarco@node060.cluster
Date:   Wed Mar 22 18:40:55 2023
Arch:   x86_64
Pid:    47005
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: -10243855.690308

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: 224.96 MiB
  Calculator: 681.03 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: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 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: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     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 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     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 Pd     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 Pd     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 Pd     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 Pd    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     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 18:44:32  -174.823890
iter:   2 18:45:46  -162.354866  -1.28  -1.20
iter:   3 18:47:01  -154.845651  -1.58  -1.27
iter:   4 18:48:16  -141.035595  -0.71  -1.32
iter:   5 18:49:31  -151.492757  -1.43  -1.65
iter:   6 18:50:46  -137.427233  -1.84  -1.60
iter:   7 18:52:02  -135.851199  -2.20  -1.83
iter:   8 18:53:18  -135.224063  -2.26  -1.94
iter:   9 18:54:33  -134.824033  -2.64  -2.04
iter:  10 18:55:47  -134.671520  -3.01  -2.11
iter:  11 18:57:02  -134.423805  -2.83  -2.18
iter:  12 18:58:17  -134.318583  -2.88  -2.29
iter:  13 18:59:32  -134.303152c -3.51  -2.42
iter:  14 19:00:47  -134.287620c -3.69  -2.52
iter:  15 19:02:03  -134.260950c -3.60  -2.56
iter:  16 19:03:18  -134.268261c -3.92  -2.71
iter:  17 19:04:32  -134.256024c -4.20  -2.73
iter:  18 19:05:48  -134.243032c -4.43  -2.79
iter:  19 19:07:03  -134.241754c -4.61  -2.89
iter:  20 19:08:16  -134.239339c -4.44  -2.96
iter:  21 19:09:27  -134.238109c -4.66  -3.05
iter:  22 19:10:44  -134.241294c -4.89  -3.13
iter:  23 19:11:59  -134.243487c -4.81  -3.14
iter:  24 19:13:14  -134.236240c -5.29  -3.11
iter:  25 19:14:28  -134.236424c -5.47  -3.35
iter:  26 19:15:43  -134.235841c -5.23  -3.40
iter:  27 19:16:57  -134.235912c -5.56  -3.55
iter:  28 19:18:13  -134.235653c -6.01  -3.65
iter:  29 19:19:28  -134.236307c -5.86  -3.76
iter:  30 19:20:42  -134.235663c -5.98  -3.65
iter:  31 19:21:51  -134.235692c -6.34  -3.98
iter:  32 19:22:47  -134.235597c -6.86  -4.20c
iter:  33 19:23:43  -134.235628c -7.01  -4.27c
iter:  34 19:24:39  -134.235594c -7.21  -4.42c
iter:  35 19:25:34  -134.235597c -7.51c -4.51c

Converged after 35 iterations.

Dipole moment: (-158.671002, -1.686582, 0.087358) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -226.039168
Potential:      +27.323009
External:        +0.000000
XC:             +69.151660
Entropy (-ST):   -2.615860
Local:           -3.363168
--------------------------
Free energy:   -135.543527
Extrapolated:  -134.235597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49404    1.48683
  0   350     -0.47551    1.41304
  0   351     -0.46097    1.35097
  0   352     -0.43308    1.22328

  1   349     -0.43701    1.24186
  1   350     -0.42354    1.17753
  1   351     -0.41084    1.11540
  1   352     -0.39973    1.06031


Fermi level: -0.38766

No gap

Forces in eV/Ang:
  0 Au   -0.15979   -0.26561   -0.27468
  1 Au    0.31425    0.10956   -0.39657
  2 Pd   -0.14499    0.13460   -0.04947
  3 Pd    0.10473   -0.07339    0.01393
  4 Au   -0.23569    0.42767   -0.56416
  5 Pd   -0.37624   -0.07303   -0.31916
  6 Pd    0.11083    0.28943    0.05544
  7 Au    0.09778   -0.06564    0.21406
  8 Au    0.08550    0.04545   -0.21156
  9 Pd    0.08013   -0.29875   -0.04507
 10 Pd   -0.05949    0.13429    0.28451
 11 Pd   -0.00528   -0.23778    0.00265
 12 Pd   -0.09460    0.18746   -0.10698
 13 Au   -0.09074   -0.08645    0.17515
 14 Au    0.19049   -0.09853   -0.20636
 15 Pd    0.17509    0.26769    0.12424
 16 Pd    0.19896    0.07029    0.25951
 17 Pd   -0.02539    0.09784    0.19344
 18 Pd   -0.18288    0.02192    0.33076
 19 Au   -0.27764    0.32438    0.54235
 20 Au   -0.22434    0.02777    0.59706
 21 Pd    0.33228    0.15465    0.08218
 22 Pd    0.16987    0.12008   -0.35474
 23 Pd   -0.30667   -0.10962   -0.64319
 24 Pd    0.12419    0.05531    0.39990
 25 Pd   -0.01478   -0.12122    0.44441
 26 Pd    0.31052   -0.25497    0.06908
 27 Pd   -0.00957   -0.03466    0.10421
 28 Pd   -0.06889    0.00163   -0.19450
 29 Pd    0.07244    0.19966   -0.18344
 30 Pd   -0.31988   -0.26642   -0.05779
 31 Pd   -0.09777    0.19541   -0.11066
 32 Pd    0.23771   -0.27803   -0.02233
 33 Pd    0.03939    0.17757    0.12939
 34 Pd    0.02650   -0.00246   -0.01074
 35 Pd    0.04381    0.10121    0.28729
 36 Pd   -0.13169   -0.13299   -0.07449
 37 Pd   -0.14157    0.37673   -0.16618
 38 Pd    0.05368   -0.16132    0.08428
 39 Pd   -0.06880   -0.26804   -0.15796
 40 Pd   -0.15212   -0.13070    0.07205
 41 Pd    0.27264   -0.26016   -0.15888
 42 Pd    0.15286   -0.00557    0.18469
 43 Pd    0.07558   -0.11162    0.30622
 44 Pd    0.02873   -0.00170   -0.32946
 45 Pd   -0.18059   -0.15120   -0.25125
 46 Au    0.07766   -0.03353   -0.12236

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.264907   -0.026561    9.972532    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.107497    2.209601    9.960343    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573608    4.044309   10.814440    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803394    1.824865   10.820779    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.257317    3.707175   11.582358    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448076    1.458460   11.606857    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.984748    3.326910   12.463704    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.188257    1.092759   12.479566    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.699063    2.936072   13.256390    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903340    0.703006   13.273040    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377344    2.578515   14.125384    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587578    0.342662   14.097198    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066612    2.217391   14.905621    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.271812   -0.008645   14.933835    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.811969    1.822351   15.715070    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605615    4.057618   15.748131    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505596    1.472793   16.581044    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.278347    3.674193   16.574437    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.160191    1.101515   17.407556    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.945901    3.330406   17.428715    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.872894    0.735659   18.253573    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.723742    2.946991   18.202084    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.605094    0.378449   18.977778    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.352626    2.554123   18.948934    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883677    4.402821   10.039990    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664966    6.583813   10.044441    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.209531    8.402642   10.826295    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382336    6.226029   10.829807    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.864369    8.061862   11.619323    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.083316    5.883019   11.620429    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532049    7.668615   12.452381    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759075    5.516153   12.447094    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.304657    7.301014   13.275313    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489638    5.147929   13.290485    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976316    6.962130   14.095859    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182860    4.773852   14.125662    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.653275    6.582636   14.908871    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857102    4.434963   14.899702    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388661    6.213362   15.744134    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171598    8.401335   15.719910    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.060860    5.849983   16.562298    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898522    8.035682   16.539205    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784137    5.496056   17.392948    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571595    7.684095   17.405101    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488573    5.130001   18.160920    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.262827    7.313697   18.168741    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.981431    6.959023   19.001017    ( 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 19:26:58  -142.438618  -1.32
iter:   2 19:27:57  -162.700813  -1.33  -1.81
iter:   3 19:29:15  -137.528878  -1.79  -1.55
iter:   4 19:30:34  -135.188263  -2.35  -2.06
iter:   5 19:31:54  -134.841864  -3.04  -2.36
iter:   6 19:33:14  -134.672602  -2.91  -2.49
iter:   7 19:34:35  -134.644317c -3.75  -2.65
iter:   8 19:35:55  -134.795293c -3.52  -2.74
iter:   9 19:37:16  -134.616334c -3.91  -2.55
iter:  10 19:38:36  -134.611967c -4.37  -2.93
iter:  11 19:39:56  -134.608566c -4.77  -3.01
iter:  12 19:41:16  -134.603962c -4.36  -3.10
iter:  13 19:42:37  -134.604794c -4.79  -3.30
iter:  14 19:43:51  -134.605249c -5.26  -3.41
iter:  15 19:45:07  -134.606632c -5.09  -3.43
iter:  16 19:46:23  -134.603881c -5.37  -3.41
iter:  17 19:47:39  -134.603570c -5.66  -3.75
iter:  18 19:48:55  -134.603495c -6.02  -3.85
iter:  19 19:50:12  -134.603463c -6.14  -3.93
iter:  20 19:51:29  -134.603318c -6.38  -4.02c
iter:  21 19:52:44  -134.603385c -6.60  -4.10c
iter:  22 19:53:59  -134.603319c -6.80  -3.99
iter:  23 19:55:13  -134.603229c -7.08  -4.13c
iter:  24 19:56:28  -134.603245c -6.86  -4.24c
iter:  25 19:57:43  -134.603255c -6.96  -4.32c
iter:  26 19:58:59  -134.603252c -7.19  -4.50c
iter:  27 20:00:14  -134.603274c -7.40  -4.61c
iter:  28 20:01:29  -134.603298c -7.56c -4.56c

Converged after 28 iterations.

Dipole moment: (-161.301682, -1.127800, 0.082967) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -235.699148
Potential:      +35.609747
External:        +0.000000
XC:             +70.149355
Entropy (-ST):   -2.606598
Local:           -3.359953
--------------------------
Free energy:   -135.906598
Extrapolated:  -134.603298

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49438    1.45789
  0   350     -0.47750    1.38867
  0   351     -0.46690    1.34274
  0   352     -0.44201    1.22863

  1   349     -0.44955    1.26405
  1   350     -0.42501    1.14667
  1   351     -0.41659    1.10529
  1   352     -0.40926    1.06892


Fermi level: -0.39546

No gap

Forces in eV/Ang:
  0 Au    0.06275   -0.04472    0.01159
  1 Au    0.12345   -0.09003   -0.02027
  2 Pd   -0.07209    0.06037   -0.02850
  3 Pd   -0.03776   -0.05547   -0.02867
  4 Au    0.02239   -0.06892   -0.20785
  5 Pd    0.03067   -0.04704   -0.15057
  6 Pd   -0.12297    0.05601   -0.01472
  7 Au   -0.11390    0.06293   -0.18949
  8 Au    0.05338    0.06470    0.02775
  9 Pd    0.03786   -0.05570   -0.00488
 10 Pd   -0.02279    0.04389   -0.03448
 11 Pd    0.08173   -0.04089   -0.03881
 12 Pd    0.08034    0.08327    0.14246
 13 Au   -0.03164   -0.10949    0.07079
 14 Au   -0.08492    0.06380    0.15138
 15 Pd   -0.07159    0.02950   -0.04585
 16 Pd    0.00953   -0.03057   -0.10292
 17 Pd    0.09548    0.02440    0.09938
 18 Pd    0.07177   -0.01149    0.14806
 19 Au    0.04819   -0.00077    0.25881
 20 Au   -0.09526    0.10543    0.13210
 21 Pd   -0.06666    0.04215   -0.04546
 22 Pd    0.01345    0.01595   -0.22823
 23 Pd   -0.11366   -0.00676   -0.23020
 24 Pd    0.06140    0.02556    0.20155
 25 Pd   -0.03180   -0.06969    0.16369
 26 Pd    0.00587   -0.01753   -0.04316
 27 Pd   -0.01645    0.12180    0.02131
 28 Pd   -0.03249    0.02666   -0.16914
 29 Pd    0.03123    0.04255   -0.11029
 30 Pd   -0.01933    0.06193    0.03797
 31 Pd   -0.06368    0.05977    0.07423
 32 Pd   -0.00760   -0.09752   -0.00744
 33 Pd    0.01241    0.03568    0.07071
 34 Pd    0.01461   -0.00661   -0.01864
 35 Pd   -0.03500   -0.02291   -0.00254
 36 Pd    0.02558   -0.07479    0.02058
 37 Pd    0.01614    0.01853    0.08884
 38 Pd   -0.02883    0.01125   -0.04223
 39 Pd    0.02644    0.01938    0.05824
 40 Pd   -0.00653   -0.02838    0.12355
 41 Pd    0.02334   -0.06508   -0.01870
 42 Pd    0.03509   -0.06464    0.11465
 43 Pd    0.04900   -0.08206    0.16283
 44 Pd    0.03657    0.04677   -0.07125
 45 Pd   -0.03531   -0.05055   -0.11888
 46 Au    0.04145    0.01879   -0.14350

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.269733   -0.036509    9.969219    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.127772    2.200625    9.951097    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.562429    4.053897   10.810155    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800637    1.816917   10.817561    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.255974    3.706201   11.547619    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445321    1.451536   11.583228    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971822    3.338628   12.462880    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.176200    1.099221   12.460390    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.706966    2.944653   13.256108    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909279    0.691167   13.271678    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373576    2.586110   14.126106    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597343    0.333653   14.092564    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074677    2.230647   14.920964    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.266441   -0.023330   14.945374    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.804996    1.828353   15.729783    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599986    4.065766   15.744733    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510157    1.470312   16.573085    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289425    3.678812   16.589738    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.165709    1.100505   17.431082    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.946950    3.335876   17.469223    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.857560    0.748848   18.279741    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.721403    2.954726   18.198012    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.609629    0.382432   18.944175    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.333661    2.551428   18.910145    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893210    4.406852   10.071152    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660878    6.573331   10.071800    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.215565    8.396155   10.822276    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380188    6.240121   10.834164    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.859270    8.065105   11.595592    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.088324    5.891574   11.603985    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.524233    7.671514   12.455968    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749720    5.526712   12.454147    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.307817    7.284487   13.274033    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491810    5.155276   13.301230    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.978532    6.961291   14.093428    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.179392    4.772826   14.130283    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654100    6.571338   14.910075    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856619    4.443659   14.907564    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386106    6.211952   15.740488    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173606    8.399075   15.724223    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.057463    5.844320   16.578431    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.906012    8.023372   16.534225    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.790990    5.488167   17.409940    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578800    7.672286   17.429987    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493475    5.135612   18.146678    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.255473    7.305008   18.150097    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.987761    6.960713   18.981616    ( 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 20:03:18  -136.232764  -1.96
iter:   2 20:04:33  -138.052011  -2.18  -2.18
iter:   3 20:05:48  -136.259879  -2.45  -2.03
iter:   4 20:07:02  -134.770512  -3.20  -2.17
iter:   5 20:08:16  -134.738649  -3.55  -2.78
iter:   6 20:09:32  -134.709146c -4.15  -2.81
iter:   7 20:10:47  -134.701386c -4.30  -3.00
iter:   8 20:12:02  -134.698543c -4.29  -3.12
iter:   9 20:13:17  -134.698170c -4.88  -3.26
iter:  10 20:14:34  -134.698389c -5.20  -3.33
iter:  11 20:15:51  -134.696651c -5.01  -3.37
iter:  12 20:17:09  -134.696228c -5.37  -3.56
iter:  13 20:18:27  -134.696166c -5.76  -3.70
iter:  14 20:19:44  -134.695696c -5.77  -3.76
iter:  15 20:21:01  -134.695591c -5.92  -3.97
iter:  16 20:22:19  -134.695623c -6.21  -4.14c
iter:  17 20:23:27  -134.695668c -6.63  -4.15c
iter:  18 20:24:28  -134.695595c -6.91  -4.14c
iter:  19 20:25:27  -134.695603c -6.94  -4.33c
iter:  20 20:26:25  -134.695614c -7.09  -4.42c
iter:  21 20:27:20  -134.695605c -7.38  -4.53c
iter:  22 20:28:16  -134.695607c -7.56c -4.61c

Converged after 22 iterations.

Dipole moment: (-159.048925, -0.074356, 0.081305) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -236.982570
Potential:      +36.614473
External:        +0.000000
XC:             +70.327040
Entropy (-ST):   -2.590016
Local:           -3.359542
--------------------------
Free energy:   -135.990615
Extrapolated:  -134.695607

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49701    1.44082
  0   350     -0.48498    1.39109
  0   351     -0.47157    1.33285
  0   352     -0.44817    1.22510

  1   349     -0.45563    1.26022
  1   350     -0.42990    1.13683
  1   351     -0.42053    1.09057
  1   352     -0.41384    1.05733


Fermi level: -0.40236

No gap

Forces in eV/Ang:
  0 Au    0.04617   -0.01875   -0.01628
  1 Au    0.07882   -0.07443   -0.01654
  2 Pd    0.02513   -0.00506    0.02877
  3 Pd   -0.00185   -0.00675    0.02111
  4 Au   -0.01704   -0.01529   -0.10750
  5 Pd    0.00544    0.01642   -0.08186
  6 Pd   -0.07579   -0.04168    0.06614
  7 Au   -0.02708    0.02570    0.04204
  8 Au   -0.04741   -0.03613    0.01381
  9 Pd   -0.02482    0.05290    0.03137
 10 Pd    0.06742   -0.02313   -0.06852
 11 Pd   -0.02008    0.05727   -0.02650
 12 Pd   -0.00382   -0.04109    0.03987
 13 Au    0.09134    0.03950   -0.01363
 14 Au   -0.02717   -0.00747    0.04762
 15 Pd   -0.02746   -0.06303   -0.02292
 16 Pd   -0.01841   -0.03227   -0.22639
 17 Pd    0.07000    0.00468   -0.00746
 18 Pd    0.03435   -0.02337    0.04140
 19 Au    0.02530    0.01206    0.18434
 20 Au   -0.01330    0.00704    0.08427
 21 Pd   -0.08067    0.00674   -0.02434
 22 Pd   -0.05358    0.00024   -0.11810
 23 Pd   -0.04418    0.03351   -0.03302
 24 Pd    0.00894   -0.00673    0.05333
 25 Pd   -0.01411   -0.00274    0.02165
 26 Pd   -0.04064    0.01878   -0.03872
 27 Pd   -0.00104    0.01736    0.02335
 28 Pd   -0.00622    0.03155   -0.10112
 29 Pd   -0.03186   -0.00108   -0.05806
 30 Pd    0.04218    0.08247    0.05744
 31 Pd   -0.02485    0.00595    0.15471
 32 Pd   -0.02355    0.07021    0.00000
 33 Pd    0.02098   -0.02706   -0.06702
 34 Pd   -0.01847   -0.00624   -0.00083
 35 Pd   -0.00834   -0.03487   -0.04958
 36 Pd    0.01014   -0.00722    0.05833
 37 Pd   -0.01401   -0.04613    0.09972
 38 Pd    0.01392    0.00072   -0.05605
 39 Pd    0.04001    0.05451    0.02808
 40 Pd    0.01979   -0.03873    0.02327
 41 Pd   -0.01940    0.01108   -0.06419
 42 Pd    0.00708   -0.02844    0.06397
 43 Pd    0.00251   -0.02110    0.07049
 44 Pd    0.02802   -0.00504    0.01487
 45 Pd    0.04364   -0.00126   -0.01294
 46 Au    0.00140    0.06390   -0.05908

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.276625   -0.044858    9.963597    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.148598    2.187912    9.942287    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.560608    4.057809   10.812139    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800182    1.812467   10.819383    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.251284    3.707086   11.515525    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442101    1.450658   11.560700    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957466    3.339502   12.472113    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.168770    1.104639   12.460746    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.704040    2.943216   13.256247    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908692    0.691718   13.275139    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380994    2.586794   14.119172    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598158    0.336334   14.087219    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076399    2.231373   14.931301    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.276311   -0.024013   14.949148    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.800165    1.828778   15.740174    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595492    4.062208   15.741293    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510872    1.465502   16.541006    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302968    3.681935   16.595898    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171048    1.097086   17.448091    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.948646    3.342106   17.513862    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.848287    0.754923   18.305718    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712036    2.959732   18.193796    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.605266    0.384881   18.912683    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.318147    2.554183   18.886182    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.898948    4.407853   10.093176    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.657304    6.568118   10.088404    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.214641    8.394337   10.815999    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379174    6.247462   10.839809    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855985    8.070662   11.571352    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.086362    5.896161   11.588461    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.524634    7.681852   12.464751    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742065    5.532976   12.477189    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.307609    7.285846   13.273384    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495812    5.155667   13.297002    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977018    6.960101   14.092328    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177301    4.768439   14.127423    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654770    6.565114   14.917966    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.853403    4.443485   14.922902    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387495    6.210264   15.732081    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.179318    8.403640   15.728449    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.057736    5.835865   16.588178    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.908254    8.018296   16.522299    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.795703    5.481284   17.426491    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.582408    7.664129   17.451312    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.499374    5.136984   18.140864    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.257339    7.300429   18.139437    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.990909    6.969873   18.965333    ( 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 20:29:41  -135.370052  -2.27
iter:   2 20:31:00  -142.142618  -2.19  -2.34
iter:   3 20:32:15  -135.090381  -2.65  -1.86
iter:   4 20:33:32  -134.770115  -3.31  -2.55
iter:   5 20:34:48  -134.756523c -3.96  -3.00
iter:   6 20:36:03  -134.750482c -4.38  -3.11
iter:   7 20:37:22  -134.749165c -4.51  -3.22
iter:   8 20:38:35  -134.747818c -4.91  -3.34
iter:   9 20:39:53  -134.747323c -5.21  -3.46
iter:  10 20:41:08  -134.747505c -5.29  -3.57
iter:  11 20:42:23  -134.746536c -5.46  -3.61
iter:  12 20:43:42  -134.746434c -5.87  -3.84
iter:  13 20:44:57  -134.746434c -6.00  -3.91
iter:  14 20:46:17  -134.746381c -6.26  -4.05c
iter:  15 20:47:38  -134.746273c -6.34  -4.00
iter:  16 20:48:49  -134.746238c -6.52  -4.23c
iter:  17 20:49:58  -134.746222c -6.73  -4.32c
iter:  18 20:51:10  -134.746213c -7.16  -4.34c
iter:  19 20:52:25  -134.746233c -7.19  -4.41c
iter:  20 20:53:41  -134.746236c -7.20  -4.51c
iter:  21 20:54:58  -134.746271c -7.62c -4.69c

Converged after 21 iterations.

Dipole moment: (-157.862168, 0.480892, 0.076596) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -238.364484
Potential:      +37.713251
External:        +0.000000
XC:             +70.531934
Entropy (-ST):   -2.575259
Local:           -3.339343
--------------------------
Free energy:   -136.033900
Extrapolated:  -134.746271

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50194    1.42858
  0   350     -0.49412    1.39611
  0   351     -0.47848    1.32821
  0   352     -0.45504    1.21998

  1   349     -0.46326    1.25874
  1   350     -0.43387    1.11723
  1   351     -0.42502    1.07342
  1   352     -0.41944    1.04559


Fermi level: -0.41031

No gap

Forces in eV/Ang:
  0 Au    0.02288    0.01322   -0.00273
  1 Au    0.01291   -0.03915    0.01387
  2 Pd    0.01801   -0.02041    0.04562
  3 Pd    0.00799    0.02782    0.02751
  4 Au    0.03246   -0.03812   -0.05073
  5 Pd    0.02097    0.02753   -0.03030
  6 Pd   -0.03389   -0.04049    0.04260
  7 Au    0.01441    0.02316   -0.00012
  8 Au   -0.04037   -0.02965    0.01306
  9 Pd   -0.03548    0.04379    0.01282
 10 Pd    0.03369    0.00678   -0.08928
 11 Pd   -0.02482    0.02782   -0.05563
 12 Pd    0.00300   -0.02924    0.06503
 13 Au    0.05425    0.01385    0.01798
 14 Au   -0.03815   -0.01201    0.02782
 15 Pd    0.03291   -0.05462   -0.01670
 16 Pd    0.01201    0.00355   -0.09572
 17 Pd    0.01910   -0.02894   -0.05486
 18 Pd   -0.02565   -0.00408   -0.00848
 19 Au   -0.02514   -0.01141    0.09679
 20 Au    0.00744   -0.00775    0.03974
 21 Pd   -0.02328   -0.03486   -0.00038
 22 Pd   -0.04222    0.02997   -0.05288
 23 Pd   -0.02233    0.00654    0.00387
 24 Pd   -0.01147   -0.02344    0.01797
 25 Pd    0.00321    0.01962    0.00251
 26 Pd   -0.04399    0.03199   -0.00843
 27 Pd   -0.00845   -0.01221    0.00087
 28 Pd    0.00498    0.00013   -0.00419
 29 Pd   -0.03004   -0.01954    0.00409
 30 Pd    0.01680    0.04058    0.02668
 31 Pd    0.00301   -0.01439    0.08716
 32 Pd    0.00591    0.08156    0.00333
 33 Pd   -0.00640   -0.04576   -0.05691
 34 Pd   -0.03977    0.00189   -0.00765
 35 Pd    0.00641   -0.00112   -0.05866
 36 Pd    0.03775    0.04584    0.05982
 37 Pd   -0.02930   -0.06889    0.09637
 38 Pd    0.01897   -0.00774   -0.02993
 39 Pd    0.03966    0.01620    0.03036
 40 Pd    0.02448   -0.01479   -0.04094
 41 Pd   -0.02659    0.01608   -0.05457
 42 Pd   -0.00113    0.02485    0.02117
 43 Pd   -0.00212    0.02444   -0.02648
 44 Pd    0.01871   -0.03009    0.02294
 45 Pd    0.04758    0.01060    0.03185
 46 Au   -0.00652    0.04842    0.00696

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.282872   -0.048136    9.959937    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.162074    2.176318    9.938715    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.560307    4.058084   10.818943    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801062    1.813655   10.823695    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.253891    3.702482   11.489070    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442726    1.453152   11.543320    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945422    3.336509   12.481750    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.166623    1.111030   12.457860    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.698530    2.939871   13.257664    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904320    0.695638   13.277874    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387771    2.589884   14.103967    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596373    0.339164   14.075956    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078667    2.230080   14.947357    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.286697   -0.025081   14.955842    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.791892    1.827889   15.750047    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598608    4.054844   15.737295    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514403    1.464231   16.514940    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312342    3.679588   16.592777    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169294    1.095214   17.457655    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.944679    3.344309   17.552583    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.842916    0.758242   18.326965    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705887    2.957821   18.191841    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.598612    0.391439   18.886902    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.305194    2.555274   18.869882    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.901168    4.405442   10.110118    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655835    6.567168   10.100593    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.209513    8.396782   10.812094    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.377098    6.250487   10.842893    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.854539    8.073098   11.557824    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.082194    5.896785   11.580449    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.524994    7.691306   12.472264    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.738015    5.535309   12.499249    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.309739    7.295093   13.273389    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496634    5.150554   13.289153    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970824    6.959845   14.090291    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177097    4.766940   14.119050    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660644    6.567734   14.929858    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.847296    4.435411   14.943890    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390575    6.207782   15.724249    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.187529    8.406451   15.734905    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.060564    5.829379   16.588196    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907028    8.016096   16.508536    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.798781    5.481425   17.438879    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584817    7.662753   17.459656    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.505205    5.133789   18.138931    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.263458    7.298529   18.136720    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.992327    6.980609   18.957142    ( 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 20:56:49  -134.905058  -2.41
iter:   2 20:58:04  -135.232108  -3.07  -2.68
iter:   3 20:59:18  -134.937356c -3.35  -2.42
iter:   4 21:00:33  -134.780111  -4.06  -2.63
iter:   5 21:01:48  -134.777206c -4.42  -3.17
iter:   6 21:03:03  -134.775384c -4.69  -3.25
iter:   7 21:04:17  -134.774106c -4.79  -3.32
iter:   8 21:05:31  -134.773853c -5.13  -3.46
iter:   9 21:06:38  -134.777066c -5.17  -3.60
iter:  10 21:07:37  -134.773535c -5.49  -3.39
iter:  11 21:08:35  -134.773347c -5.80  -3.76
iter:  12 21:09:33  -134.773173c -6.00  -3.88
iter:  13 21:10:32  -134.773088c -6.11  -3.99
iter:  14 21:11:45  -134.772952c -6.36  -4.14c
iter:  15 21:13:05  -134.772870c -6.53  -4.24c
iter:  16 21:14:25  -134.772910c -6.73  -4.28c
iter:  17 21:15:45  -134.772855c -7.04  -4.25c
iter:  18 21:17:04  -134.772850c -7.21  -4.48c
iter:  19 21:18:24  -134.772899c -7.29  -4.57c
iter:  20 21:19:44  -134.772903c -7.63c -4.69c

Converged after 20 iterations.

Dipole moment: (-157.342670, 0.931074, 0.073629) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -238.694470
Potential:      +37.931455
External:        +0.000000
XC:             +70.599277
Entropy (-ST):   -2.565907
Local:           -3.326212
--------------------------
Free energy:   -136.055857
Extrapolated:  -134.772903

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50745    1.42724
  0   350     -0.50007    1.39660
  0   351     -0.48349    1.32456
  0   352     -0.46001    1.21586

  1   349     -0.46924    1.25940
  1   350     -0.43588    1.09836
  1   351     -0.42726    1.05550
  1   352     -0.42338    1.03616


Fermi level: -0.41615

No gap

Forces in eV/Ang:
  0 Au   -0.00991    0.01382   -0.00211
  1 Au   -0.01378    0.00076   -0.00378
  2 Pd    0.01001   -0.00930    0.02774
  3 Pd    0.01375    0.01674    0.02044
  4 Au    0.03027   -0.00829   -0.02746
  5 Pd    0.01617    0.01344   -0.00711
  6 Pd    0.01870   -0.01306    0.03368
  7 Au    0.01431   -0.00681    0.02374
  8 Au   -0.03226   -0.01693    0.03235
  9 Pd   -0.02300    0.02536    0.00527
 10 Pd    0.01723   -0.00531   -0.07094
 11 Pd   -0.01376    0.01325   -0.03647
 12 Pd   -0.02329   -0.02344    0.02634
 13 Au    0.02575    0.02685   -0.02379
 14 Au    0.00539   -0.00950    0.01328
 15 Pd    0.02653   -0.01458   -0.00380
 16 Pd   -0.00413    0.01986   -0.03363
 17 Pd   -0.01397   -0.01779   -0.06199
 18 Pd   -0.02172   -0.00434   -0.01077
 19 Au   -0.04014    0.00210    0.04998
 20 Au   -0.01557    0.00202    0.00741
 21 Pd   -0.01078   -0.00827   -0.00666
 22 Pd   -0.01779    0.01901   -0.01701
 23 Pd    0.01014   -0.00317    0.01357
 24 Pd   -0.01380   -0.01369    0.00917
 25 Pd    0.00938    0.01365    0.00556
 26 Pd   -0.00212    0.00252    0.01065
 27 Pd   -0.00597   -0.02531   -0.00084
 28 Pd   -0.00959   -0.01198    0.04023
 29 Pd   -0.01446   -0.00646    0.02554
 30 Pd    0.01678   -0.00289    0.00353
 31 Pd    0.00330   -0.01856    0.03807
 32 Pd   -0.01250    0.03972   -0.00284
 33 Pd   -0.00134   -0.00420   -0.02646
 34 Pd   -0.00704   -0.01066   -0.00895
 35 Pd    0.00201    0.01554   -0.04392
 36 Pd    0.01500    0.00785    0.01649
 37 Pd    0.00606   -0.01988    0.05051
 38 Pd    0.03208   -0.01907    0.00042
 39 Pd    0.00560   -0.01675    0.02891
 40 Pd    0.01300    0.00123   -0.03288
 41 Pd   -0.01355    0.01961   -0.02354
 42 Pd    0.00009    0.01946   -0.00435
 43 Pd    0.00548    0.01794   -0.05027
 44 Pd    0.01065   -0.01764   -0.01097
 45 Pd    0.02086   -0.00178    0.02282
 46 Au   -0.00203    0.01121    0.01953

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.284199   -0.048296    9.958031    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.166915    2.171346    9.935938    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.560842    4.057738   10.824863    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803050    1.815541   10.827861    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.258742    3.699718   11.472580    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445055    1.455311   11.533892    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942568    3.334472   12.490194    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.166546    1.112778   12.459136    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692438    2.936876   13.263014    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900004    0.699897   13.279667    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392667    2.590460   14.088421    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594607    0.341679   14.066587    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076610    2.227121   14.957830    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.293990   -0.022424   14.955191    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.789354    1.826760   15.756900    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602486    4.050726   15.734985    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515019    1.466174   16.499022    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314906    3.676848   16.584213    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.166584    1.093645   17.461738    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.938010    3.345994   17.577404    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.837293    0.760952   18.337823    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701329    2.956986   18.189569    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.593937    0.396512   18.872160    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.300541    2.555237   18.862827    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900857    4.403084   10.120174    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656215    6.567783   10.107997    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.207937    8.397357   10.811693    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375394    6.249256   10.844388    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.852082    8.072730   11.556274    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.079020    5.896906   11.579549    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.527284    7.694816   12.475968    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.736072    5.534395   12.513721    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.308509    7.302681   13.272828    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497166    5.148974   13.283340    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968075    6.958013   14.088125    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176868    4.768298   14.110071    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.664701    6.568316   14.936454    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.846283    4.430593   14.959296    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.396124    6.204098   15.721060    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.191340    8.405159   15.741800    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.063161    5.826671   16.585316    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.905240    8.017231   16.499875    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.800472    5.483162   17.444276    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587103    7.663514   17.458023    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.509281    5.130812   18.135409    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.268015    7.296787   18.137208    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.993112    6.986229   18.954974    ( 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 21:21:41  -134.841783  -2.78
iter:   2 21:23:02  -135.081557  -3.39  -2.83
iter:   3 21:24:22  -134.847020c -3.66  -2.50
iter:   4 21:25:41  -134.786711c -4.38  -2.82
iter:   5 21:27:00  -134.784435c -4.87  -3.27
iter:   6 21:28:19  -134.783129c -5.01  -3.38
iter:   7 21:29:38  -134.782661c -5.10  -3.51
iter:   8 21:30:53  -134.782755c -5.43  -3.67
iter:   9 21:32:08  -134.783210c -5.64  -3.77
iter:  10 21:33:24  -134.782575c -5.92  -3.68
iter:  11 21:34:39  -134.782437c -6.04  -3.92
iter:  12 21:35:55  -134.782325c -6.28  -4.04c
iter:  13 21:37:12  -134.782236c -6.59  -4.16c
iter:  14 21:38:28  -134.782134c -6.67  -4.29c
iter:  15 21:39:43  -134.782095c -6.82  -4.42c
iter:  16 21:40:59  -134.782094c -7.07  -4.33c
iter:  17 21:42:14  -134.782091c -7.42c -4.49c

Converged after 17 iterations.

Dipole moment: (-157.270104, 0.991617, 0.071771) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -238.526060
Potential:      +37.757085
External:        +0.000000
XC:             +70.587631
Entropy (-ST):   -2.562313
Local:           -3.319590
--------------------------
Free energy:   -136.063247
Extrapolated:  -134.782091

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51032    1.42776
  0   350     -0.50210    1.39362
  0   351     -0.48608    1.32387
  0   352     -0.46248    1.21458

  1   349     -0.47180    1.25855
  1   350     -0.43738    1.09222
  1   351     -0.42803    1.04566
  1   352     -0.42531    1.03209


Fermi level: -0.41889

No gap

Forces in eV/Ang:
  0 Au   -0.01331    0.00545    0.01018
  1 Au   -0.01228    0.01378    0.00530
  2 Pd   -0.00461   -0.00134    0.02137
  3 Pd    0.00296    0.00714    0.01424
  4 Au    0.02444    0.00319   -0.00636
  5 Pd    0.00497    0.00140    0.01177
  6 Pd    0.01879   -0.00145    0.01141
  7 Au    0.02272   -0.00639   -0.01482
  8 Au    0.00738    0.00371    0.01842
  9 Pd   -0.01130   -0.00439    0.01717
 10 Pd   -0.01408    0.00962   -0.04545
 11 Pd    0.00208   -0.00941   -0.01138
 12 Pd    0.00391    0.00630    0.01019
 13 Au   -0.01617   -0.00255   -0.01203
 14 Au   -0.00976   -0.00718    0.01068
 15 Pd    0.01736    0.01190   -0.00662
 16 Pd    0.00435    0.01461    0.00569
 17 Pd   -0.01747   -0.01313   -0.03924
 18 Pd   -0.01921   -0.00272   -0.00802
 19 Au   -0.04134    0.01449    0.00581
 20 Au   -0.01586    0.00148   -0.00445
 21 Pd    0.00200    0.00515   -0.00182
 22 Pd   -0.00244    0.01107   -0.00176
 23 Pd    0.01627   -0.00526    0.00416
 24 Pd   -0.00786   -0.00015    0.00885
 25 Pd   -0.00112   -0.00076    0.01196
 26 Pd    0.00380   -0.00264    0.01663
 27 Pd   -0.00211   -0.00964   -0.00765
 28 Pd    0.00167   -0.01494    0.05042
 29 Pd    0.00110   -0.00672    0.02701
 30 Pd   -0.00394   -0.02084   -0.01209
 31 Pd    0.01021   -0.01218   -0.01069
 32 Pd   -0.00344    0.00118   -0.00117
 33 Pd    0.00254   -0.00183    0.00083
 34 Pd    0.00267    0.00130    0.00081
 35 Pd    0.00729    0.00636   -0.02358
 36 Pd    0.01341    0.00627   -0.01045
 37 Pd    0.00202   -0.00683    0.02592
 38 Pd    0.01315    0.00077    0.00122
 39 Pd   -0.00441   -0.01424    0.01149
 40 Pd    0.00756   -0.00043   -0.01100
 41 Pd    0.00008    0.01170    0.00274
 42 Pd   -0.00198    0.01166   -0.01430
 43 Pd    0.00688    0.01286   -0.05435
 44 Pd    0.00582   -0.00688   -0.01896
 45 Pd   -0.00051   -0.00843    0.01683
 46 Au    0.00100    0.00260    0.00573

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.283083   -0.047481    9.958962    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.166553    2.171546    9.936164    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.560710    4.057268   10.829323    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803894    1.817036   10.830876    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.263149    3.699152   11.467792    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446519    1.456236   11.533080    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943970    3.333277   12.494081    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.169423    1.112494   12.457849    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.691506    2.936301   13.266880    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897233    0.700943   13.282528    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392483    2.591588   14.078193    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594219    0.341601   14.062698    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076558    2.226748   14.961845    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.294290   -0.021696   14.953222    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.787285    1.825491   15.760155    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605543    4.050675   15.733414    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515507    1.468368   16.494608    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313540    3.674385   16.576715    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.163619    1.092790   17.461488    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.931270    3.348114   17.584529    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.834086    0.761676   18.339793    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699917    2.957293   18.188662    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592043    0.399108   18.868224    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.301614    2.554805   18.862205    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.899639    4.402365   10.123528    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656144    6.568009   10.110952    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.207584    8.397471   10.813550    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374720    6.247654   10.843786    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851760    8.070835   11.562240    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.078111    5.895857   11.582792    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.527797    7.693530   12.475613    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.736942    5.532410   12.516705    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.307507    7.305423   13.272568    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497682    5.148009   13.281463    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967583    6.957716   14.087722    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177734    4.769235   14.104348    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.667562    6.569461   14.937085    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.846270    4.427966   14.966986    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.399263    6.203388   15.720128    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.191950    8.403448   15.745161    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.065001    5.825868   16.583065    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904483    8.019344   16.497872    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.800517    5.485057   17.443817    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588445    7.665457   17.450525    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.511118    5.129084   18.132509    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269490    7.295443   18.139785    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.993329    6.988302   18.955160    ( 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 21:44:05  -134.839349  -3.35
iter:   2 21:45:22  -135.011006  -3.52  -2.86
iter:   3 21:46:37  -134.889277c -3.75  -2.57
iter:   4 21:47:54  -134.786101c -4.41  -2.72
iter:   5 21:49:10  -134.785278c -5.37  -3.52
iter:   6 21:50:26  -134.785000c -5.54  -3.65
iter:   7 21:51:42  -134.784905c -5.81  -3.82
iter:   8 21:52:58  -134.784995c -5.96  -3.95
iter:   9 21:54:13  -134.785034c -6.34  -4.07c
iter:  10 21:55:30  -134.785112c -6.52  -4.11c
iter:  11 21:56:45  -134.784969c -6.57  -4.10c
iter:  12 21:58:00  -134.784921c -6.79  -4.37c
iter:  13 21:59:16  -134.784882c -7.22  -4.52c
iter:  14 22:00:31  -134.784843c -7.36  -4.61c
iter:  15 22:01:47  -134.784839c -7.47c -4.73c

Converged after 15 iterations.

Dipole moment: (-157.309856, 0.960390, 0.070566) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -238.152323
Potential:      +37.453997
External:        +0.000000
XC:             +70.520019
Entropy (-ST):   -2.562333
Local:           -3.325365
--------------------------
Free energy:   -136.066005
Extrapolated:  -134.784839

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51112    1.43007
  0   350     -0.50211    1.39265
  0   351     -0.48646    1.32449
  0   352     -0.46252    1.21362

  1   349     -0.47177    1.25729
  1   350     -0.43768    1.09251
  1   351     -0.42847    1.04669
  1   352     -0.42524    1.03056


Fermi level: -0.41913

No gap

Forces in eV/Ang:
  0 Au   -0.00828   -0.00050    0.00234
  1 Au    0.00013    0.00864   -0.00183
  2 Pd    0.00050   -0.00248    0.00764
  3 Pd   -0.00460   -0.00826    0.01169
  4 Au    0.00545    0.00721   -0.00709
  5 Pd   -0.00166   -0.00278    0.00997
  6 Pd    0.01825    0.00282    0.00748
  7 Au    0.00663   -0.00260   -0.00538
  8 Au    0.00301    0.00096    0.01561
  9 Pd    0.00609   -0.00835    0.02049
 10 Pd    0.00024   -0.00133   -0.00816
 11 Pd    0.00189   -0.00548    0.01315
 12 Pd   -0.00376    0.00529   -0.01219
 13 Au   -0.00847    0.00702   -0.01806
 14 Au    0.00064    0.00170    0.00542
 15 Pd   -0.00233    0.01140   -0.00411
 16 Pd   -0.00185    0.01163    0.00801
 17 Pd   -0.01098   -0.00058   -0.02082
 18 Pd   -0.00276   -0.00470   -0.00311
 19 Au   -0.01994    0.00791    0.00728
 20 Au   -0.01662    0.00893   -0.00022
 21 Pd   -0.00137    0.01441   -0.00287
 22 Pd    0.00391    0.00076   -0.00359
 23 Pd    0.00744    0.00012   -0.00941
 24 Pd   -0.00495    0.00302    0.00743
 25 Pd   -0.00573   -0.00545    0.00556
 26 Pd    0.01061   -0.00414    0.00572
 27 Pd    0.00665    0.00026   -0.00866
 28 Pd   -0.00346   -0.00264    0.03034
 29 Pd    0.00548    0.00319    0.01427
 30 Pd   -0.00013   -0.01367   -0.00708
 31 Pd    0.00012   -0.00834   -0.00354
 32 Pd   -0.00110   -0.01739    0.00385
 33 Pd    0.01065    0.01011    0.01072
 34 Pd    0.00785   -0.00467    0.01581
 35 Pd    0.00692   -0.00073    0.00706
 36 Pd   -0.00724   -0.00779   -0.01677
 37 Pd    0.00605    0.00725   -0.00751
 38 Pd    0.01015    0.00662   -0.00261
 39 Pd   -0.01636   -0.00984   -0.00088
 40 Pd   -0.00835    0.00442    0.00389
 41 Pd    0.00797   -0.00086    0.00813
 42 Pd    0.00058    0.00359   -0.00448
 43 Pd    0.00228   -0.00082   -0.02510
 44 Pd   -0.00033    0.00441   -0.01380
 45 Pd   -0.00963   -0.01038    0.01125
 46 Au    0.00361   -0.00395    0.00076

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    35.916    35.916   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    147.706   147.706   1.2% |
Hamiltonian:                                25.057     0.126   0.0% |
 Atomic:                                     5.881     4.497   0.0% |
  XC Correction:                             1.384     1.384   0.0% |
 Calculate atomic Hamiltonians:             13.427    13.427   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                 5.557     5.557   0.0% |
LCAO initialization:                       124.101     0.388   0.0% |
 LCAO eigensolver:                           6.655     0.003   0.0% |
  Calculate projections:                     0.063     0.063   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.517     0.517   0.0% |
  Potential matrix:                          5.967     5.967   0.0% |
  Sum over cells:                            0.051     0.051   0.0% |
 LCAO to grid:                             115.585   115.585   1.0% |
 Set positions (LCAO WFS):                   1.473     0.302   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.850     0.850   0.0% |
  ST tci:                                    0.258     0.258   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                1.073     1.073   0.0% |
Redistribute:                                0.052     0.052   0.0% |
SCF-cycle:                               11684.348   357.745   3.0% ||
 Davidson:                                9864.330  1774.387  14.7% |-----|
  Apply H:                                1005.733   986.956   8.2% |--|
   HMM T:                                   18.777    18.777   0.2% |
  Subspace diag:                          1645.359     0.055   0.0% |
   calc_h_matrix:                         1232.437   263.011   2.2% ||
    Apply H:                               969.426   950.174   7.9% |--|
     HMM T:                                 19.252    19.252   0.2% |
   diagonalize:                             29.282    29.282   0.2% |
   rotate_psi:                             383.585   383.585   3.2% ||
  calc. matrices:                         3583.367  1604.998  13.3% |----|
   Apply H:                               1978.368  1940.708  16.1% |-----|
    HMM T:                                  37.660    37.660   0.3% |
  diagonalize:                            1026.822  1026.822   8.5% |--|
  rotate_psi:                              828.664   828.664   6.9% |--|
 Density:                                  933.552     0.012   0.0% |
  Atomic density matrices:                   2.501     2.501   0.0% |
  Mix:                                     383.855   383.855   3.2% ||
  Multipole moments:                         0.191     0.191   0.0% |
  Pseudo density:                          546.994   546.984   4.5% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              496.051     2.915   0.0% |
  Atomic:                                   57.767    27.123   0.2% |
   XC Correction:                           30.643    30.643   0.3% |
  Calculate atomic Hamiltonians:           306.418   306.418   2.5% ||
  Communicate:                               0.781     0.781   0.0% |
  Poisson:                                   1.384     1.384   0.0% |
  XC 3D grid:                              126.786   126.786   1.1% |
 Orthonormalize:                            32.670     0.004   0.0% |
  calc_s_matrix:                             5.339     5.339   0.0% |
  inverse-cholesky:                          0.531     0.531   0.0% |
  projections:                              18.268    18.268   0.2% |
  rotate_psi_s:                              8.529     8.529   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      56.235    56.235   0.5% |
-------------------------------------------------------------------
Total:                                             12074.491 100.0%

Memory usage: 1.34 GiB
Date: Wed Mar 22 22:02:09 2023
