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

User:   lacmarco@node025.cluster
Date:   Wed Mar 22 15:46:05 2023
Arch:   x86_64
Pid:    60323
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: 223.04 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    Pd                 
                                        Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                AAu            PPd                
          Au             Pd             Pd        
                   Pd     Au      Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       Au                
          Pd                                      
                          Pd                      
                    Au                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Au     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 Pd     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 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     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 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     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 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 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 Au     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 Au     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 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 Pd     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 15:48:31  -173.273735
iter:   2 15:49:21  -165.433578  -1.30  -1.20
iter:   3 15:50:12  -175.210474  -1.50  -1.25
iter:   4 15:51:02  -154.443324  -1.46  -1.22
iter:   5 15:51:52  -144.791466  -0.69  -1.33
iter:   6 15:52:43  -139.604193  -1.61  -1.66
iter:   7 15:53:33  -136.596635  -2.15  -1.79
iter:   8 15:54:23  -136.681450  -1.88  -1.84
iter:   9 15:55:14  -134.672501  -2.62  -1.90
iter:  10 15:56:04  -134.284724  -2.60  -1.99
iter:  11 15:56:54  -134.143505  -2.75  -2.07
iter:  12 15:57:44  -133.909855  -3.02  -2.18
iter:  13 15:58:35  -134.025944c -3.25  -2.29
iter:  14 15:59:25  -134.221653c -2.98  -2.32
iter:  15 16:00:16  -133.798756  -3.46  -2.33
iter:  16 16:01:06  -133.701038  -3.63  -2.48
iter:  17 16:01:57  -133.649280c -4.01  -2.69
iter:  18 16:02:48  -133.632122c -4.00  -2.86
iter:  19 16:03:38  -133.632756c -4.22  -3.08
iter:  20 16:04:29  -133.631141c -4.45  -3.17
iter:  21 16:05:19  -133.629360c -4.83  -3.13
iter:  22 16:06:10  -133.626983c -5.09  -3.31
iter:  23 16:07:00  -133.626692c -5.42  -3.39
iter:  24 16:07:50  -133.626616c -5.66  -3.48
iter:  25 16:08:40  -133.627371c -5.56  -3.62
iter:  26 16:09:30  -133.626354c -6.06  -3.66
iter:  27 16:10:21  -133.626861c -5.99  -3.75
iter:  28 16:11:09  -133.626378c -6.21  -3.88
iter:  29 16:11:53  -133.626403c -6.90  -4.08c
iter:  30 16:12:39  -133.626222c -6.54  -4.14c
iter:  31 16:13:29  -133.626089c -6.58  -4.26c
iter:  32 16:14:19  -133.626100c -6.97  -4.42c
iter:  33 16:15:09  -133.626239c -7.43c -4.56c

Converged after 33 iterations.

Dipole moment: (-157.268197, -0.173595, 0.169148) |e|*Ang

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

Kinetic:       -216.934812
Potential:      +21.104374
External:        +0.000000
XC:             +66.873455
Entropy (-ST):   -2.558605
Local:           -3.389953
--------------------------
Free energy:   -134.905541
Extrapolated:  -133.626239

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46873    1.52842
  0   350     -0.44155    1.42357
  0   351     -0.41102    1.29076
  0   352     -0.39403    1.21122

  1   349     -0.39539    1.21772
  1   350     -0.38009    1.14375
  1   351     -0.35459    1.01724
  1   352     -0.34322    0.96041


Fermi level: -0.35114

No gap

Forces in eV/Ang:
  0 Au   -0.00663   -0.01669   -0.00649
  1 Pd    0.03248   -0.02875    0.38879
  2 Pd    0.15260    0.02117    0.18572
  3 Pd   -0.00086   -0.13437    0.15181
  4 Pd   -0.07837    0.06891   -0.20780
  5 Pd   -0.09621    0.17869   -0.30087
  6 Pd   -0.08228    0.02904   -0.09198
  7 Pd   -0.01448    0.07160   -0.08607
  8 Pd    0.01607    0.12696   -0.35587
  9 Pd   -0.01106   -0.11806   -0.46987
 10 Pd    0.12552    0.14122   -0.30452
 11 Au    0.10879   -0.24020   -0.31887
 12 Au   -0.39588    0.17329   -0.42624
 13 Pd    0.00246   -0.22339   -0.17366
 14 Au    0.02022   -0.04177   -0.03439
 15 Au    0.24805    0.33364   -0.18811
 16 Au    0.43142   -0.18099    0.50998
 17 Pd    0.16263    0.26435    0.35937
 18 Pd   -0.06943   -0.05850    0.50461
 19 Au   -0.29828    0.12816    0.83012
 20 Pd    0.05135   -0.17958    0.23927
 21 Pd    0.13058   -0.08843    0.38342
 22 Pd   -0.13044    0.01484   -0.33885
 23 Pd   -0.21486   -0.01839   -0.43387
 24 Au    0.00954    0.01223   -0.00656
 25 Pd    0.03055   -0.03017    0.37932
 26 Pd    0.14419   -0.00679    0.17741
 27 Pd    0.03486   -0.14815    0.17693
 28 Pd   -0.10669   -0.01154   -0.30488
 29 Pd   -0.15562    0.12794   -0.15432
 30 Pd   -0.02798   -0.13419   -0.02559
 31 Pd    0.01034    0.10753    0.06388
 32 Pd    0.01637   -0.12853   -0.12925
 33 Pd    0.10465    0.01102   -0.14387
 34 Pd    0.00947   -0.21807   -0.12966
 35 Pd   -0.04492    0.13887    0.02620
 36 Pd    0.04619    0.05145   -0.27086
 37 Pd   -0.13977    0.35600   -0.50929
 38 Pd    0.03300    0.00464    0.02007
 39 Au   -0.14344   -0.43486    0.09103
 40 Pd   -0.21464   -0.11061    0.17263
 41 Pd    0.04273   -0.31400    0.33499
 42 Au   -0.08135    0.26719    0.75630
 43 Pd    0.22973   -0.09461    0.31396
 44 Pd    0.22306    0.07048   -0.10126
 45 Pd   -0.05716   -0.09416   -0.17177
 46 Pd   -0.03882    0.34865   -0.46689

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.280223   -0.001669    9.999351    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079320    2.195770   10.038879    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603366    4.032966   10.837958    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792835    1.818767   10.834568    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273048    3.671299   11.617993    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476078    1.483632   11.608687    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965438    3.300872   12.448962    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177031    1.106482   12.449553    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692121    2.944222   13.241960    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894221    0.721076   13.230559    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395845    2.579208   14.066481    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.598985    0.342421   14.065046    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.036484    2.215974   14.873696    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281132   -0.022339   14.898954    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.794942    1.828027   15.732267    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.612912    4.064213   15.716895    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.528842    1.447665   16.606090    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297149    3.690844   16.591030    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171536    1.093472   17.424941    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.943837    3.310783   17.457492    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900463    0.714924   18.217793    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703572    2.922684   18.232208    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575063    0.367925   18.979368    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361807    2.563247   18.969866    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.872213    4.398513    9.999344    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669499    6.592918   10.037932    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192898    8.427461   10.837128    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386779    6.214679   10.837080    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860589    8.060544   11.608285    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060510    5.875847   11.623341    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.561239    7.681838   12.455601    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769886    5.507366   12.464547    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.282523    7.315964   13.264622    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496165    5.131274   13.263160    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974612    6.940569   14.083967    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173987    4.777617   14.099553    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671063    6.601080   14.889234    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857281    4.432890   14.865391    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386593    6.229958   15.737714    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.164135    8.384654   15.744809    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.054608    5.851992   16.572356    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.875532    8.030299   16.588592    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.760716    5.523331   17.450110    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587011    7.685797   17.405875    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.508006    5.137220   18.183740    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.275170    7.319401   18.176689    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.969784    6.997241   18.966564    ( 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 16:16:45  -144.326936  -1.22
iter:   2 16:17:38  -179.157107  -1.20  -1.77
iter:   3 16:18:32  -138.486824  -1.83  -1.42
iter:   4 16:19:25  -135.001023  -2.19  -1.99
iter:   5 16:20:18  -134.369497  -2.83  -2.23
iter:   6 16:21:10  -134.134390  -2.55  -2.41
iter:   7 16:22:02  -134.073353c -3.57  -2.62
iter:   8 16:22:55  -134.086709c -3.53  -2.68
iter:   9 16:23:49  -134.050307c -4.00  -2.68
iter:  10 16:24:42  -134.021889c -4.29  -2.76
iter:  11 16:25:34  -134.017968c -4.66  -2.95
iter:  12 16:26:26  -134.012774c -4.33  -3.03
iter:  13 16:27:19  -134.011889c -4.67  -3.19
iter:  14 16:28:12  -134.011974c -5.18  -3.33
iter:  15 16:29:05  -134.015619c -5.11  -3.43
iter:  16 16:29:57  -134.012361c -5.17  -3.25
iter:  17 16:30:50  -134.011142c -5.45  -3.58
iter:  18 16:31:43  -134.010601c -5.81  -3.75
iter:  19 16:32:36  -134.010486c -6.07  -3.85
iter:  20 16:33:30  -134.010488c -6.00  -3.96
iter:  21 16:34:31  -134.010224c -6.43  -4.05c
iter:  22 16:35:26  -134.010491c -6.51  -4.03c
iter:  23 16:36:19  -134.010417c -6.92  -4.09c
iter:  24 16:37:14  -134.010336c -7.06  -4.16c
iter:  25 16:38:08  -134.010374c -7.15  -4.25c
iter:  26 16:39:01  -134.010359c -7.20  -4.28c
iter:  27 16:39:55  -134.010249c -7.00  -4.40c
iter:  28 16:40:49  -134.010451c -7.33  -4.34c
iter:  29 16:41:43  -134.010343c -7.29  -4.35c
iter:  30 16:42:37  -134.010292c -7.61c -4.64c

Converged after 30 iterations.

Dipole moment: (-160.356214, 0.155096, 0.146523) |e|*Ang

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

Kinetic:       -227.110656
Potential:      +29.899715
External:        +0.000000
XC:             +67.813003
Entropy (-ST):   -2.557932
Local:           -3.333388
--------------------------
Free energy:   -135.289258
Extrapolated:  -134.010292

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47302    1.50710
  0   350     -0.44845    1.41027
  0   351     -0.42112    1.29065
  0   352     -0.40314    1.20637

  1   349     -0.40580    1.21907
  1   350     -0.38413    1.11384
  1   351     -0.36858    1.03657
  1   352     -0.35500    0.96873


Fermi level: -0.36126

No gap

Forces in eV/Ang:
  0 Au    0.02529   -0.05084    0.02474
  1 Pd    0.03341   -0.02828    0.20319
  2 Pd    0.03263    0.02565    0.00360
  3 Pd    0.02662   -0.01234   -0.04148
  4 Pd    0.01025    0.04741   -0.17600
  5 Pd   -0.01838    0.03180   -0.24582
  6 Pd   -0.04883    0.11343   -0.08169
  7 Pd   -0.11911   -0.06567   -0.09216
  8 Pd    0.00611   -0.00904   -0.00034
  9 Pd   -0.00435   -0.06270    0.05451
 10 Pd   -0.12922    0.00144   -0.04092
 11 Au   -0.02943    0.09039    0.03930
 12 Au    0.07343   -0.03634    0.20661
 13 Pd    0.00797   -0.03706   -0.02762
 14 Au   -0.05741    0.07605   -0.01403
 15 Au   -0.11304   -0.06374    0.03390
 16 Au    0.03108   -0.03303   -0.35468
 17 Pd    0.13004    0.06471    0.14129
 18 Pd    0.20716   -0.02983    0.20729
 19 Au    0.02460   -0.02766    0.32262
 20 Pd   -0.06988    0.04054    0.04515
 21 Pd   -0.04713    0.06672    0.04258
 22 Pd   -0.08871   -0.03259   -0.03295
 23 Pd   -0.07320    0.09440   -0.01933
 24 Au    0.04703   -0.00006    0.03870
 25 Pd    0.02996   -0.04102    0.21263
 26 Pd   -0.00967   -0.05463   -0.02523
 27 Pd    0.03162   -0.02307    0.01414
 28 Pd   -0.00842   -0.04065   -0.25788
 29 Pd   -0.04397    0.01513   -0.15477
 30 Pd    0.03821    0.01813   -0.09860
 31 Pd   -0.04379    0.05060   -0.07923
 32 Pd    0.00137   -0.02126   -0.03337
 33 Pd    0.07563    0.03030   -0.05120
 34 Pd   -0.04217    0.03516   -0.03767
 35 Pd   -0.08113    0.11052   -0.01699
 36 Pd   -0.00489   -0.01651    0.07747
 37 Pd   -0.00263    0.01406    0.11734
 38 Pd   -0.04731   -0.00962   -0.07698
 39 Au    0.03496    0.15921   -0.09937
 40 Pd    0.02108   -0.20686    0.09171
 41 Pd    0.07444   -0.02844   -0.18150
 42 Au    0.10226   -0.19095    0.29610
 43 Pd    0.14397   -0.12986    0.17183
 44 Pd    0.09167    0.02552   -0.00869
 45 Pd   -0.05131   -0.07077    0.04314
 46 Pd   -0.15676    0.20045   -0.07761

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.282913   -0.007764   10.001982    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083817    2.191935   10.070612    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.610527    4.036333   10.842617    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795805    1.814302   10.833385    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272405    3.678205   11.593461    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471809    1.491298   11.574179    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958067    3.314281   12.437678    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163317    1.100744   12.437228    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693176    2.946115   13.233771    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893479    0.711327   13.225921    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384203    2.582604   14.054909    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.598170    0.347075   14.062158    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.035666    2.215861   14.887144    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282084   -0.031619   14.891874    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.788956    1.835614   15.729904    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.605894    4.064695   15.716395    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.542215    1.439808   16.577924    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315483    3.704169   16.615134    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193220    1.088781   17.459787    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.939769    3.310611   17.512750    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893788    0.715365   18.228345    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701269    2.928154   18.245775    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562109    0.364604   18.967905    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.348662    2.573431   18.957756    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.877715    4.398786   10.003542    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673565    6.587618   10.070508    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.195114    8.421168   10.838356    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391130    6.208694   10.842721    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857200    8.055714   11.572331    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052006    5.880477   11.602418    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564891    7.680802   12.443938    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765203    5.515514   12.457110    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283052    7.310632   13.257912    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.507058    5.134931   13.254112    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970091    6.939523   14.076766    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.163843    4.793215   14.098245    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671571    6.600403   14.891732    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.853784    4.442624   14.866907    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382033    6.228984   15.729526    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.164777    8.392579   15.735731    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.052060    5.826219   16.586613    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884874    8.019911   16.575874    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.770341    5.507999   17.500699    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.608447    7.669040   17.432371    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.523414    5.141701   18.180445    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.268097    7.309294   18.177601    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.951283    7.027747   18.947152    ( 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 16:43:55  -139.835623  -1.79
iter:   2 16:44:48  -174.424793  -1.29  -1.87
iter:   3 16:45:40  -137.330564  -1.87  -1.47
iter:   4 16:46:34  -134.529295  -2.41  -2.12
iter:   5 16:47:28  -134.273460  -3.19  -2.55
iter:   6 16:48:21  -134.185724c -3.54  -2.69
iter:   7 16:49:14  -134.189615c -3.68  -2.81
iter:   8 16:50:08  -134.142050c -4.48  -2.75
iter:   9 16:51:01  -134.132205c -4.09  -3.00
iter:  10 16:51:53  -134.131042c -4.61  -3.19
iter:  11 16:52:46  -134.129503c -5.00  -3.28
iter:  12 16:53:38  -134.128724c -4.91  -3.42
iter:  13 16:54:49  -134.128403c -5.49  -3.57
iter:  14 16:55:46  -134.128214c -5.73  -3.65
iter:  15 16:56:37  -134.128002c -5.90  -3.75
iter:  16 16:57:30  -134.128254c -5.83  -3.72
iter:  17 16:58:22  -134.127720c -6.17  -3.89
iter:  18 16:59:14  -134.127748c -6.54  -4.09c
iter:  19 17:00:06  -134.127790c -6.64  -4.19c
iter:  20 17:00:55  -134.127765c -6.78  -4.25c
iter:  21 17:01:41  -134.127682c -7.09  -4.32c
iter:  22 17:02:24  -134.127804c -7.13  -4.44c
iter:  23 17:03:13  -134.127724c -7.38  -4.36c
iter:  24 17:04:04  -134.127766c -7.57c -4.63c

Converged after 24 iterations.

Dipole moment: (-160.507456, 0.228291, 0.137689) |e|*Ang

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

Kinetic:       -230.589828
Potential:      +32.680026
External:        +0.000000
XC:             +68.436024
Entropy (-ST):   -2.545000
Local:           -3.381489
--------------------------
Free energy:   -135.400266
Extrapolated:  -134.127766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47820    1.49076
  0   350     -0.45615    1.40267
  0   351     -0.42748    1.27611
  0   352     -0.41230    1.20465

  1   349     -0.41405    1.21301
  1   350     -0.39127    1.10207
  1   351     -0.38194    1.05572
  1   352     -0.36349    0.96355


Fermi level: -0.37079

No gap

Forces in eV/Ang:
  0 Au    0.03344   -0.05749   -0.05207
  1 Pd    0.04027   -0.03726    0.03708
  2 Pd   -0.01509    0.00815   -0.04530
  3 Pd    0.01024    0.01278   -0.04372
  4 Pd    0.02236   -0.00292   -0.07768
  5 Pd   -0.01602   -0.02767   -0.13357
  6 Pd   -0.04117    0.04891    0.11847
  7 Pd   -0.06089    0.00553    0.09341
  8 Pd   -0.04878   -0.00100    0.03009
  9 Pd   -0.01989    0.03206    0.05211
 10 Pd    0.00770    0.01852   -0.03185
 11 Au   -0.04342    0.02256   -0.12137
 12 Au   -0.00140    0.04478    0.10168
 13 Pd    0.02600    0.01371    0.00437
 14 Au   -0.04379    0.07354    0.06316
 15 Au   -0.05652   -0.07281    0.05925
 16 Au    0.04437   -0.00261   -0.13833
 17 Pd    0.01585   -0.07144    0.01081
 18 Pd    0.04225   -0.00990    0.08805
 19 Au    0.07895   -0.04583    0.20721
 20 Pd   -0.02518    0.08260   -0.05185
 21 Pd   -0.00638   -0.01972   -0.04604
 22 Pd   -0.01573    0.02918   -0.10205
 23 Pd   -0.06499    0.02411   -0.03756
 24 Au    0.04821   -0.01436   -0.00631
 25 Pd    0.04760   -0.04260    0.00910
 26 Pd   -0.03533   -0.03036   -0.06939
 27 Pd    0.02415    0.02531   -0.08018
 28 Pd    0.01282    0.02062   -0.10050
 29 Pd    0.01320   -0.01111   -0.10606
 30 Pd   -0.02934    0.07121    0.04193
 31 Pd   -0.04737    0.00340    0.04756
 32 Pd   -0.00138    0.04939   -0.00873
 33 Pd   -0.03777    0.00256    0.02253
 34 Pd   -0.01259    0.05041   -0.03701
 35 Pd   -0.00406   -0.05550   -0.02368
 36 Pd   -0.02210   -0.02432    0.08295
 37 Pd   -0.01741   -0.03925    0.14789
 38 Pd   -0.00045    0.00177   -0.05267
 39 Au    0.05780    0.02961    0.01079
 40 Pd    0.08964   -0.00435    0.02815
 41 Pd    0.04768   -0.03375   -0.16373
 42 Au    0.03547   -0.06336    0.15691
 43 Pd    0.00060   -0.00255    0.06266
 44 Pd    0.05164   -0.03696    0.01619
 45 Pd    0.03796   -0.04133    0.00140
 46 Pd   -0.12194    0.07335   -0.02516

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.288777   -0.018712    9.995249    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091803    2.184683   10.092388    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.612709    4.039041   10.839775    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798428    1.813004   10.828186    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.274582    3.681153   11.570443    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466772    1.492109   11.538134    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948310    3.326876   12.449808    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149006    1.100176   12.445343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686579    2.948089   13.231158    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890150    0.711043   13.226630    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382314    2.588176   14.042473    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.592680    0.349499   14.039688    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.030772    2.224321   14.902478    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286295   -0.035589   14.887913    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.780471    1.848842   15.737916    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.597666    4.057860   15.722838    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.558578    1.434446   16.552550    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.326559    3.701635   16.629831    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206881    1.084901   17.491519    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.946540    3.305224   17.573340    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888124    0.725694   18.227364    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700902    2.926349   18.248384    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553445    0.367801   18.944807    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.331748    2.580632   18.942846    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.886995    4.396913   10.004131    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682445    6.579012   10.088384    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192352    8.414243   10.830580    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396716    6.208510   10.835024    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856620    8.056788   11.540558    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.049004    5.882013   11.577187    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.561650    7.689397   12.445403    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.756577    5.520289   12.461993    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283230    7.314454   13.252656    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.506788    5.136815   13.252406    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966632    6.944128   14.067161    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.158906    4.792498   14.094557    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669025    6.597140   14.901882    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.848353    4.444477   14.883599    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380604    6.228926   15.718899    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.171934    8.395128   15.734885    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.061904    5.814591   16.598064    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.895898    8.007539   16.550682    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.778305    5.495827   17.551306    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.619197    7.661269   17.455096    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.539312    5.138744   18.180458    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270368    7.298345   18.176253    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.925910    7.053948   18.930933    ( 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 17:05:19  -135.283433  -2.03
iter:   2 17:06:11  -134.887331  -2.34  -2.20
iter:   3 17:07:01  -134.736823  -2.99  -2.39
iter:   4 17:07:53  -134.272489  -3.47  -2.35
iter:   5 17:08:44  -134.208689  -4.07  -2.73
iter:   6 17:09:35  -134.198952c -4.13  -3.01
iter:   7 17:10:26  -134.194960c -4.40  -3.12
iter:   8 17:11:18  -134.193858c -4.66  -3.25
iter:   9 17:12:09  -134.193147c -5.03  -3.35
iter:  10 17:13:21  -134.195500c -4.99  -3.49
iter:  11 17:14:14  -134.193393c -5.27  -3.46
iter:  12 17:15:06  -134.192599c -5.70  -3.56
iter:  13 17:15:59  -134.192265c -5.98  -3.80
iter:  14 17:16:51  -134.191983c -5.84  -3.83
iter:  15 17:17:42  -134.191945c -6.01  -4.02c
iter:  16 17:18:34  -134.191985c -6.46  -4.20c
iter:  17 17:19:26  -134.191922c -6.79  -4.25c
iter:  18 17:20:19  -134.191996c -6.79  -4.10c
iter:  19 17:21:10  -134.191932c -6.86  -4.35c
iter:  20 17:22:03  -134.191952c -7.25  -4.47c
iter:  21 17:22:56  -134.191948c -7.42c -4.58c

Converged after 21 iterations.

Dipole moment: (-159.656830, 0.894008, 0.130046) |e|*Ang

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

Kinetic:       -233.887611
Potential:      +35.323649
External:        +0.000000
XC:             +69.018575
Entropy (-ST):   -2.530442
Local:           -3.381340
--------------------------
Free energy:   -135.457169
Extrapolated:  -134.191948

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48577    1.47503
  0   350     -0.46854    1.40566
  0   351     -0.43612    1.26204
  0   352     -0.42340    1.20191

  1   349     -0.42307    1.20031
  1   350     -0.40141    1.09448
  1   351     -0.39419    1.05857
  1   352     -0.37500    0.96270


Fermi level: -0.38246

No gap

Forces in eV/Ang:
  0 Au    0.03307   -0.02477   -0.03732
  1 Pd    0.03729   -0.03416   -0.01702
  2 Pd   -0.01413   -0.00892   -0.02450
  3 Pd   -0.02622    0.02474   -0.01101
  4 Pd   -0.00695   -0.01596   -0.00974
  5 Pd    0.01293   -0.01741   -0.04663
  6 Pd    0.00012   -0.00408    0.09629
  7 Pd    0.00040    0.02874    0.06043
  8 Pd   -0.03475    0.00447    0.02909
  9 Pd   -0.04493    0.07826    0.01040
 10 Pd   -0.00444    0.01326   -0.03692
 11 Au   -0.02692    0.04099   -0.07729
 12 Au   -0.00180   -0.00273    0.10189
 13 Pd    0.01167    0.02382    0.05297
 14 Au    0.00756   -0.02201    0.02497
 15 Au    0.02080   -0.01122    0.03964
 16 Au   -0.00009   -0.02501   -0.05883
 17 Pd    0.01211   -0.05495   -0.05679
 18 Pd   -0.05860   -0.00970   -0.00235
 19 Au   -0.00990    0.03121    0.09498
 20 Pd    0.02698    0.03767   -0.05468
 21 Pd    0.03239   -0.04621   -0.03569
 22 Pd    0.01079    0.02509   -0.10582
 23 Pd   -0.02006   -0.03345    0.00779
 24 Au    0.01896   -0.03725    0.01064
 25 Pd    0.04575   -0.02782   -0.07920
 26 Pd   -0.01899    0.01595   -0.03909
 27 Pd   -0.00432    0.02012   -0.05484
 28 Pd   -0.01150    0.02218   -0.01808
 29 Pd    0.03712   -0.01482   -0.03478
 30 Pd   -0.01868    0.01257    0.04336
 31 Pd   -0.02817   -0.01232    0.08159
 32 Pd    0.00646    0.02046   -0.01155
 33 Pd   -0.07326    0.00557    0.01301
 34 Pd   -0.01723   -0.00805   -0.04582
 35 Pd    0.01881   -0.01744   -0.01438
 36 Pd   -0.00778   -0.01982    0.05734
 37 Pd   -0.01547    0.00075    0.13685
 38 Pd    0.03523   -0.02867    0.00425
 39 Au    0.01993   -0.00626    0.04039
 40 Pd    0.06700    0.01572   -0.03806
 41 Pd    0.02952    0.00298   -0.06706
 42 Au   -0.00679    0.06142    0.06454
 43 Pd   -0.05317    0.03764   -0.01959
 44 Pd    0.01068   -0.03124    0.01217
 45 Pd    0.03505   -0.01110   -0.02396
 46 Pd   -0.02448   -0.00334    0.00903

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.295539   -0.026295    9.988706    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100109    2.177148   10.102233    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.612815    4.039153   10.836638    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795949    1.815195   10.825174    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273951    3.681070   11.558053    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466386    1.491518   11.515051    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944275    3.332234   12.464347    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142633    1.103053   12.453524    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680143    2.949725   13.232693    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882718    0.720101   13.226959    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378980    2.592305   14.031422    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587356    0.356696   14.022014    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.028745    2.226235   14.923287    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289238   -0.035256   14.892896    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.778193    1.850576   15.743040    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.597340    4.054890   15.729892    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.565822    1.427766   16.532446    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.334940    3.696027   16.630625    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206290    1.081529   17.506743    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.945791    3.308376   17.614247    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889235    0.733660   18.221618    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705090    2.920297   18.247004    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550058    0.371557   18.921164    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.321721    2.579722   18.937326    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.893195    4.391175   10.006636    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692101    6.571741   10.088504    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.189499    8.413480   10.823398    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.398434    6.210012   10.826494    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.854058    8.059258   11.522360    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.051700    5.881328   11.561419    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558853    7.693077   12.449622    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749409    5.521478   12.473475    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284319    7.317181   13.248202    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498520    5.138836   13.251893    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.962387    6.943761   14.056594    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.158259    4.793059   14.091317    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.667401    6.593380   14.912943    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.843925    4.447317   14.907295    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384389    6.224625   15.715158    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.176621    8.396089   15.738705    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.073307    5.808603   16.598569    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904852    8.002433   16.532382    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.781233    5.498647   17.584303    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.618848    7.661220   17.463707    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.548198    5.134478   18.181452    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274496    7.291844   18.172514    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.912163    7.066605   18.923766    ( 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 17:24:13  -134.768332  -2.41
iter:   2 17:25:06  -140.140675  -2.28  -2.36
iter:   3 17:25:58  -134.508739  -2.69  -1.93
iter:   4 17:26:51  -134.257080  -3.43  -2.58
iter:   5 17:27:44  -134.228651c -4.04  -2.96
iter:   6 17:28:37  -134.226027c -4.59  -3.15
iter:   7 17:29:30  -134.221955c -4.90  -3.25
iter:   8 17:30:22  -134.220220c -4.80  -3.38
iter:   9 17:31:15  -134.220227c -5.27  -3.53
iter:  10 17:32:06  -134.219650c -5.63  -3.63
iter:  11 17:32:59  -134.219643c -5.64  -3.66
iter:  12 17:33:52  -134.219463c -5.66  -3.86
iter:  13 17:34:45  -134.219365c -6.25  -4.00
iter:  14 17:35:38  -134.219381c -6.50  -4.10c
iter:  15 17:36:30  -134.219274c -6.42  -4.12c
iter:  16 17:37:22  -134.219269c -6.70  -4.31c
iter:  17 17:38:13  -134.219286c -7.02  -4.38c
iter:  18 17:39:06  -134.219246c -7.19  -4.47c
iter:  19 17:39:58  -134.219281c -7.42c -4.58c

Converged after 19 iterations.

Dipole moment: (-159.027158, 1.421206, 0.127578) |e|*Ang

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

Kinetic:       -235.749201
Potential:      +36.816016
External:        +0.000000
XC:             +69.348400
Entropy (-ST):   -2.521539
Local:           -3.373726
--------------------------
Free energy:   -135.480051
Extrapolated:  -134.219281

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49133    1.46737
  0   350     -0.47844    1.41547
  0   351     -0.44192    1.25393
  0   352     -0.42990    1.19692

  1   349     -0.42976    1.19624
  1   350     -0.40801    1.08985
  1   351     -0.40139    1.05692
  1   352     -0.38409    0.97048


Fermi level: -0.38999

No gap

Forces in eV/Ang:
  0 Au    0.01758    0.00164   -0.00528
  1 Pd    0.00941   -0.00887   -0.02450
  2 Pd   -0.01014   -0.01306    0.00457
  3 Pd   -0.00774    0.01042    0.01433
  4 Pd   -0.00503   -0.00141    0.02036
  5 Pd    0.01473   -0.01326   -0.00177
  6 Pd   -0.00144   -0.01414    0.05754
  7 Pd    0.01726    0.02167    0.02143
  8 Pd   -0.01763    0.02304    0.01859
  9 Pd   -0.03782    0.04005   -0.00286
 10 Pd    0.01310    0.01894   -0.02611
 11 Au   -0.01083   -0.01078   -0.05347
 12 Au   -0.00217   -0.00545    0.04099
 13 Pd    0.00799   -0.01709    0.01478
 14 Au    0.02009   -0.01791   -0.00141
 15 Au    0.02743    0.00724    0.01904
 16 Au   -0.01756    0.02419    0.00010
 17 Pd   -0.01989   -0.01940   -0.04133
 18 Pd   -0.05639   -0.00139   -0.01653
 19 Au   -0.02763    0.04717    0.03944
 20 Pd    0.01377    0.00615   -0.02952
 21 Pd    0.00964    0.00157   -0.03292
 22 Pd    0.02050   -0.00335   -0.04887
 23 Pd    0.01923   -0.05631    0.00099
 24 Au    0.00376   -0.02328    0.02945
 25 Pd    0.00895   -0.01306   -0.04839
 26 Pd    0.00642    0.01359   -0.00232
 27 Pd   -0.00109   -0.00537   -0.00753
 28 Pd   -0.00382    0.00614    0.02021
 29 Pd    0.01586   -0.01192   -0.00529
 30 Pd   -0.01167   -0.01459    0.00870
 31 Pd    0.00088   -0.00765    0.02221
 32 Pd   -0.00549    0.00450   -0.00830
 33 Pd   -0.03797    0.00982   -0.00041
 34 Pd   -0.00795    0.01411   -0.02601
 35 Pd    0.00797   -0.01924   -0.02311
 36 Pd    0.00883    0.01131    0.00938
 37 Pd    0.01195   -0.01234    0.08097
 38 Pd    0.03404   -0.01440    0.01861
 39 Au    0.00117   -0.04084    0.00880
 40 Pd    0.01414    0.03908   -0.03712
 41 Pd   -0.02098    0.00412   -0.01272
 42 Au    0.00030    0.05403    0.02127
 43 Pd   -0.01774    0.00988   -0.04089
 44 Pd   -0.00612   -0.00852    0.00483
 45 Pd    0.00241    0.00044   -0.02621
 46 Pd    0.02780   -0.02166    0.01776

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.299566   -0.028273    9.986699    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103439    2.174096   10.102848    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.611692    4.037703   10.836462    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794767    1.816937   10.825933    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273384    3.681285   11.556436    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468010    1.489766   11.507524    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942632    3.332638   12.474731    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142340    1.105948   12.457647    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.676352    2.953058   13.235594    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876119    0.726744   13.227370    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379060    2.595760   14.025286    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.584415    0.357449   14.011134    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.028659    2.225847   14.934979    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291084   -0.037784   14.895527    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.779689    1.849632   15.744052    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.599639    4.054348   15.734377    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.565415    1.429473   16.524860    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.335071    3.692573   16.626613    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.200714    1.080393   17.509791    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.942616    3.314770   17.631326    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890506    0.736789   18.216724    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706702    2.919873   18.242481    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551283    0.371683   18.909305    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.321382    2.572979   18.935961    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.895556    4.386918   10.011355    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695628    6.568023   10.084054    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.189560    8.414483   10.821149    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.399045    6.209489   10.823584    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.853071    8.060296   11.518778    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053981    5.879689   11.555759    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.556924    7.692377   12.450936    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747539    5.521159   12.478142    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283781    7.318384   13.245903    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492375    5.140812   13.251405    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960094    6.946198   14.050587    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.158451    4.791226   14.087321    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668118    6.593930   14.917379    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.844573    4.446106   14.924373    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389230    6.221840   15.715958    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178285    8.392300   15.739773    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.077994    5.810881   16.594704    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904626    8.001532   16.524746    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.782934    5.504351   17.596931    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.617738    7.661340   17.461765    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.550177    5.132565   18.182289    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.275339    7.289811   18.168675    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.911222    7.068312   18.923915    ( 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 17:41:15  -134.520790  -3.03
iter:   2 17:42:07  -139.741319  -2.45  -2.48
iter:   3 17:43:00  -134.418856  -2.91  -1.93
iter:   4 17:43:53  -134.247605  -3.75  -2.66
iter:   5 17:44:45  -134.229145c -4.36  -3.12
iter:   6 17:45:37  -134.228841c -5.18  -3.52
iter:   7 17:46:29  -134.227936c -5.23  -3.58
iter:   8 17:47:22  -134.227727c -5.54  -3.79
iter:   9 17:48:14  -134.227980c -5.93  -3.86
iter:  10 17:49:07  -134.227486c -6.21  -3.93
iter:  11 17:49:59  -134.227481c -6.37  -4.06c
iter:  12 17:50:51  -134.227488c -6.35  -4.23c
iter:  13 17:51:43  -134.227437c -6.94  -4.27c
iter:  14 17:52:49  -134.227434c -7.04  -4.43c
iter:  15 17:53:42  -134.227455c -7.19  -4.57c
iter:  16 17:54:35  -134.227424c -7.38  -4.66c
iter:  17 17:55:28  -134.227443c -7.82c -4.76c

Converged after 17 iterations.

Dipole moment: (-158.508377, 1.833155, 0.126598) |e|*Ang

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

Kinetic:       -236.205764
Potential:      +37.200491
External:        +0.000000
XC:             +69.408636
Entropy (-ST):   -2.520178
Local:           -3.370717
--------------------------
Free energy:   -135.487532
Extrapolated:  -134.227443

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49323    1.46684
  0   350     -0.48174    1.42073
  0   351     -0.44352    1.25193
  0   352     -0.43173    1.19595

  1   349     -0.43186    1.19658
  1   350     -0.40916    1.08545
  1   351     -0.40369    1.05826
  1   352     -0.38737    0.97673


Fermi level: -0.39203

No gap

Forces in eV/Ang:
  0 Au    0.00756    0.00283    0.00809
  1 Pd   -0.00287    0.00545   -0.00595
  2 Pd    0.00291   -0.01210    0.01000
  3 Pd    0.00535   -0.00401    0.02295
  4 Pd    0.00039    0.00004    0.00857
  5 Pd    0.00870   -0.00260    0.00326
  6 Pd   -0.00242   -0.00540    0.02479
  7 Pd    0.00667    0.00820    0.00248
  8 Pd   -0.00176    0.01321    0.01109
  9 Pd   -0.01816    0.01278    0.00011
 10 Pd    0.00559    0.00037   -0.01132
 11 Au    0.00578   -0.00052   -0.01189
 12 Au   -0.00269   -0.00995    0.01776
 13 Pd   -0.00726   -0.00601   -0.00357
 14 Au    0.00526   -0.01678   -0.01025
 15 Au    0.01676    0.02913   -0.00676
 16 Au   -0.01130    0.00341   -0.00947
 17 Pd   -0.00758    0.01155   -0.00651
 18 Pd   -0.01677   -0.00066   -0.00991
 19 Au   -0.03162    0.03280    0.02136
 20 Pd   -0.00533   -0.00276   -0.01014
 21 Pd    0.00212    0.01114   -0.00478
 22 Pd    0.01362   -0.00993   -0.01991
 23 Pd    0.01838   -0.03785   -0.00023
 24 Au   -0.00585   -0.01276    0.02493
 25 Pd   -0.00144   -0.00250   -0.01667
 26 Pd    0.01263    0.00174    0.00704
 27 Pd    0.00094   -0.00927    0.00209
 28 Pd   -0.00199   -0.00646    0.00668
 29 Pd    0.00099   -0.00263    0.00108
 30 Pd    0.00369   -0.01488   -0.01933
 31 Pd   -0.00420   -0.00009    0.01365
 32 Pd   -0.00698   -0.00924   -0.00896
 33 Pd   -0.00704    0.00918    0.00717
 34 Pd    0.00010   -0.01276   -0.01634
 35 Pd    0.00981    0.00063   -0.00713
 36 Pd    0.00242    0.00424   -0.00376
 37 Pd    0.00681    0.01112    0.03390
 38 Pd    0.01376   -0.01712    0.00069
 39 Au   -0.01041   -0.01049   -0.01014
 40 Pd   -0.00689    0.00924   -0.01297
 41 Pd   -0.01261    0.00620    0.00102
 42 Au    0.00089    0.03009    0.00654
 43 Pd   -0.00161    0.00760   -0.03351
 44 Pd    0.00640   -0.00710    0.01595
 45 Pd    0.00123    0.00192   -0.00157
 46 Pd    0.01822   -0.00565    0.01342

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.302540   -0.029275    9.986751    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104735    2.173355   10.103250    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.611794    4.035505   10.837508    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795215    1.817011   10.829194    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273394    3.681414   11.555806    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469696    1.488715   11.503298    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941235    3.332727   12.482935    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142339    1.108116   12.460045    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674348    2.956119   13.238457    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.870839    0.731256   13.227984    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379507    2.597135   14.020886    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.583839    0.358373   14.004570    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.028290    2.224444   14.943389    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290816   -0.039379   14.896030    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.780440    1.847405   15.743380    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.602318    4.057978   15.735452    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.564222    1.430015   16.518450    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.334771    3.692744   16.624789    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197126    1.079653   17.510865    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.937258    3.321573   17.643673    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889829    0.738295   18.213171    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707608    2.921145   18.240146    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553301    0.370498   18.900798    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.323061    2.565432   18.935025    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.896052    4.383283   10.016777    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.697321    6.565819   10.080608    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.191134    8.414723   10.820708    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.399658    6.208105   10.822121    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.852387    8.059772   11.516664    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054961    5.878721   11.552487    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.556700    7.690527   12.448597    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745563    5.521230   12.482402    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.282603    7.317698   13.243483    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488945    5.143000   13.252392    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959040    6.945249   14.045423    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159819    4.790742   14.084711    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668460    6.594339   14.919386    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.845463    4.447437   14.937089    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392884    6.218101   15.715623    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.177830    8.390194   15.738586    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.079522    5.812175   16.591922    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903556    8.001737   16.520305    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.784141    5.510079   17.604903    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.617399    7.662301   17.457158    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.552713    5.130491   18.185158    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276141    7.288781   18.167227    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.911976    7.069440   18.925386    ( 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 17:56:45  -134.240468  -3.33
iter:   2 17:57:38  -134.329585  -3.97  -3.20
iter:   3 17:58:51  -134.237368c -4.32  -2.75
iter:   4 18:00:07  -134.231056c -4.98  -3.27
iter:   5 18:00:59  -134.230714c -5.44  -3.62
iter:   6 18:01:50  -134.230465c -5.59  -3.73
iter:   7 18:02:42  -134.230428c -5.68  -3.87
iter:   8 18:03:35  -134.230526c -6.08  -4.07c
iter:   9 18:04:27  -134.230480c -6.33  -4.11c
iter:  10 18:05:19  -134.230355c -6.40  -3.94
iter:  11 18:06:11  -134.230353c -6.70  -4.28c
iter:  12 18:07:03  -134.230287c -6.74  -4.36c
iter:  13 18:08:08  -134.230277c -7.17  -4.53c
iter:  14 18:09:01  -134.230293c -7.41c -4.64c

Converged after 14 iterations.

Dipole moment: (-158.247784, 2.057890, 0.126221) |e|*Ang

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

Kinetic:       -236.319285
Potential:      +37.300335
External:        +0.000000
XC:             +69.425516
Entropy (-ST):   -2.519737
Local:           -3.376991
--------------------------
Free energy:   -135.490162
Extrapolated:  -134.230293

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49408    1.46734
  0   350     -0.48327    1.42405
  0   351     -0.44426    1.25202
  0   352     -0.43206    1.19405

  1   349     -0.43292    1.19821
  1   350     -0.40920    1.08209
  1   351     -0.40487    1.06051
  1   352     -0.38878    0.98015


Fermi level: -0.39275

No gap

Forces in eV/Ang:
  0 Au    0.00301    0.00373    0.01102
  1 Pd   -0.00500    0.00636    0.00478
  2 Pd    0.00212    0.00015    0.01495
  3 Pd    0.00585   -0.00902    0.01927
  4 Pd    0.00293    0.00076    0.00669
  5 Pd    0.00655   -0.00157    0.00719
  6 Pd   -0.00224   -0.00221    0.00879
  7 Pd    0.00300   -0.00508   -0.00487
  8 Pd    0.00731    0.00930    0.01137
  9 Pd   -0.00052   -0.01362    0.00524
 10 Pd    0.00305    0.00059    0.00227
 11 Au    0.00422   -0.00799   -0.00054
 12 Au   -0.00158    0.00282    0.00045
 13 Pd   -0.00479   -0.00691   -0.02351
 14 Au   -0.00245    0.01457    0.00132
 15 Au   -0.00957    0.00296    0.00153
 16 Au   -0.00807    0.01743   -0.00652
 17 Pd   -0.01337    0.00676    0.00211
 18 Pd    0.00762   -0.00241   -0.01392
 19 Au    0.00002    0.00551    0.00167
 20 Pd   -0.00683    0.00220   -0.00781
 21 Pd   -0.00615    0.01075   -0.01351
 22 Pd    0.00276   -0.00453    0.00072
 23 Pd    0.00182   -0.02555   -0.00914
 24 Au   -0.00357   -0.00199    0.01685
 25 Pd   -0.00876   -0.00410    0.00645
 26 Pd    0.00681    0.00067    0.01075
 27 Pd   -0.00334   -0.00784    0.00662
 28 Pd    0.00523   -0.01271    0.00415
 29 Pd   -0.00500    0.00032    0.00409
 30 Pd    0.00429   -0.00858   -0.01799
 31 Pd    0.00582    0.00040   -0.00615
 32 Pd   -0.00426   -0.00471   -0.00606
 33 Pd    0.00953    0.00058   -0.00601
 34 Pd   -0.00023    0.00146   -0.00161
 35 Pd    0.00549   -0.00313   -0.00090
 36 Pd   -0.00398    0.01104   -0.01392
 37 Pd    0.00881   -0.00208    0.01047
 38 Pd    0.00109    0.00852   -0.00089
 39 Au   -0.01193   -0.00327   -0.01479
 40 Pd   -0.00919    0.01425    0.00256
 41 Pd   -0.01708   -0.00009   -0.00264
 42 Au    0.00937   -0.00230   -0.00946
 43 Pd    0.01468   -0.00665   -0.02773
 44 Pd    0.00032   -0.00118    0.00647
 45 Pd   -0.00001    0.00604   -0.00123
 46 Pd    0.00785    0.01096    0.00522

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.001    28.001   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    106.843   106.843   1.2% |
Hamiltonian:                                17.992     0.108   0.0% |
 Atomic:                                     3.384     2.519   0.0% |
  XC Correction:                             0.865     0.865   0.0% |
 Calculate atomic Hamiltonians:              9.289     9.289   0.1% |
 Communicate:                                0.184     0.184   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 4.979     4.979   0.1% |
LCAO initialization:                        87.067     0.293   0.0% |
 LCAO eigensolver:                           5.688     0.001   0.0% |
  Calculate projections:                     0.030     0.030   0.0% |
  DenseAtomicCorrection:                     0.030     0.030   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.327     0.327   0.0% |
  Potential matrix:                          5.260     5.260   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              80.022    80.022   0.9% |
 Set positions (LCAO WFS):                   1.064     0.235   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.581     0.581   0.0% |
  ST tci:                                    0.197     0.197   0.0% |
  mktci:                                     0.050     0.050   0.0% |
PWDescriptor:                                0.443     0.443   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                                8309.762   256.581   3.0% ||
 Davidson:                                7025.757  1325.659  15.4% |-----|
  Apply H:                                 695.563   682.993   7.9% |--|
   HMM T:                                   12.570    12.570   0.1% |
  Subspace diag:                          1234.927     0.035   0.0% |
   calc_h_matrix:                          914.685   219.770   2.6% ||
    Apply H:                               694.915   681.311   7.9% |--|
     HMM T:                                 13.604    13.604   0.2% |
   diagonalize:                             21.454    21.454   0.2% |
   rotate_psi:                             298.752   298.752   3.5% ||
  calc. matrices:                         2670.015  1291.239  15.0% |-----|
   Apply H:                               1378.776  1353.617  15.8% |-----|
    HMM T:                                  25.159    25.159   0.3% |
  diagonalize:                             566.647   566.647   6.6% |--|
  rotate_psi:                              532.946   532.946   6.2% |-|
 Density:                                  638.758     0.006   0.0% |
  Atomic density matrices:                   2.242     2.242   0.0% |
  Mix:                                     260.281   260.281   3.0% ||
  Multipole moments:                         0.102     0.102   0.0% |
  Pseudo density:                          376.127   376.121   4.4% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              362.416     2.063   0.0% |
  Atomic:                                   48.457    29.392   0.3% |
   XC Correction:                           19.066    19.066   0.2% |
  Calculate atomic Hamiltonians:           202.863   202.863   2.4% ||
  Communicate:                               1.806     1.806   0.0% |
  Poisson:                                   1.002     1.002   0.0% |
  XC 3D grid:                              106.225   106.225   1.2% |
 Orthonormalize:                            26.249     0.003   0.0% |
  calc_s_matrix:                             4.687     4.687   0.1% |
  inverse-cholesky:                          0.348     0.348   0.0% |
  projections:                              14.362    14.362   0.2% |
  rotate_psi_s:                              6.850     6.850   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      41.513    41.513   0.5% |
-------------------------------------------------------------------
Total:                                              8591.657 100.0%

Memory usage: 1.33 GiB
Date: Wed Mar 22 18:09:17 2023
