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

User:   lacmarco@node054.cluster
Date:   Wed Mar 22 16:23:56 2023
Arch:   x86_64
Pid:    67135
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -9864478.573103

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: 222.86 MiB
  Calculator: 685.25 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: 594.95 MiB
      Arrays psit_nG: 272.75 MiB
      Eigensolver: 304.02 MiB
      Projections: 2.77 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: 537
Number of bands in calculation: 429
Number of valence electrons: 707
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                                        Au        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Au     Pd      Au              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PAu    Pd       Pd                
          Au                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     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 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 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 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Au     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 Au     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 Au    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 16:27:15  -175.390836
iter:   2 16:28:23  -164.385215  -1.28  -1.20
iter:   3 16:29:29  -171.766690  -1.48  -1.26
iter:   4 16:30:36  -160.687691  -1.28  -1.24
iter:   5 16:31:41  -148.728097  -0.68  -1.32
iter:   6 16:32:47  -142.279868  -1.61  -1.66
iter:   7 16:33:54  -136.938788  -1.90  -1.77
iter:   8 16:35:01  -136.104705  -2.20  -1.84
iter:   9 16:36:09  -138.009374  -2.16  -1.94
iter:  10 16:37:17  -135.248561  -2.57  -1.90
iter:  11 16:38:25  -135.070759  -3.01  -2.11
iter:  12 16:39:31  -134.912646c -3.09  -2.15
iter:  13 16:40:38  -134.766658c -3.11  -2.21
iter:  14 16:41:45  -134.718299c -3.08  -2.32
iter:  15 16:42:53  -134.993794c -3.38  -2.44
iter:  16 16:44:00  -134.694320c -3.45  -2.37
iter:  17 16:45:08  -134.670451c -3.48  -2.55
iter:  18 16:46:15  -134.616635c -3.97  -2.67
iter:  19 16:47:23  -134.597839c -4.19  -2.83
iter:  20 16:48:30  -134.595745c -4.57  -3.06
iter:  21 16:49:37  -134.599679c -4.33  -3.15
iter:  22 16:50:44  -134.597019c -4.85  -3.09
iter:  23 16:51:51  -134.590840c -4.91  -3.23
iter:  24 16:52:58  -134.591716c -5.23  -3.48
iter:  25 16:54:05  -134.590315c -5.89  -3.52
iter:  26 16:55:14  -134.590488c -5.96  -3.68
iter:  27 16:56:22  -134.590430c -6.39  -3.78
iter:  28 16:57:31  -134.590858c -5.85  -3.81
iter:  29 16:58:38  -134.590514c -6.32  -3.87
iter:  30 16:59:46  -134.590662c -6.77  -4.00
iter:  31 17:00:54  -134.590389c -6.32  -4.12c
iter:  32 17:02:01  -134.590435c -6.89  -4.30c
iter:  33 17:03:09  -134.590340c -7.23  -4.47c
iter:  34 17:04:17  -134.590393c -7.69c -4.51c

Converged after 34 iterations.

Dipole moment: (-156.847783, 0.527624, -0.079772) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -225.105370
Potential:      +22.766799
External:        +0.000000
XC:             +72.684150
Entropy (-ST):   -2.689296
Local:           -3.591325
--------------------------
Free energy:   -135.935041
Extrapolated:  -134.590393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.49137    1.48914
  0   352     -0.48319    1.45742
  0   353     -0.46452    1.38053
  0   354     -0.45012    1.31734

  1   351     -0.43345    1.24052
  1   352     -0.42484    1.19959
  1   353     -0.40424    1.09895
  1   354     -0.39205    1.03832


Fermi level: -0.38438

No gap

Forces in eV/Ang:
  0 Pd    0.19742   -0.12011    0.37685
  1 Pd   -0.00593   -0.04399    0.40180
  2 Pd   -0.01338    0.26156   -0.22582
  3 Au   -0.18174    0.14975   -0.95068
  4 Pd    0.19006    0.07898   -0.33070
  5 Au    0.48844    0.01203   -0.72867
  6 Pd   -0.41249    0.32886   -0.04586
  7 Pd   -0.10213    0.03043   -0.04398
  8 Au   -0.01400    0.27289    0.38620
  9 Au   -0.41746   -0.22779    0.38712
 10 Pd    0.27844   -0.14978    0.28409
 11 Pd    0.24224   -0.19544    0.55837
 12 Pd   -0.13600    0.12148    0.05367
 13 Pd    0.04077    0.09764   -0.23452
 14 Pd   -0.03675    0.02986    0.22931
 15 Pd   -0.03895    0.03703    0.29348
 16 Pd   -0.03059    0.04640   -0.13823
 17 Pd    0.17316    0.14155    0.14105
 18 Pd    0.24286    0.08131    0.15100
 19 Pd    0.08665   -0.07512   -0.04583
 20 Pd   -0.05991    0.11271   -0.18455
 21 Pd   -0.12807    0.02579   -0.17680
 22 Pd   -0.12031    0.09808   -0.23928
 23 Au   -0.09881   -0.02585   -0.16417
 24 Pd    0.02950    0.02440    0.40224
 25 Pd    0.13563   -0.15520    0.34164
 26 Pd   -0.31483   -0.10843   -0.08747
 27 Pd    0.03065    0.08538    0.03076
 28 Au    0.05320   -0.48297   -0.71750
 29 Pd   -0.13220   -0.10134   -0.23986
 30 Pd    0.10163    0.03486   -0.00378
 31 Pd   -0.21837    0.10643   -0.11233
 32 Pd    0.02521   -0.05408    0.03995
 33 Au    0.18963    0.18258    0.00174
 34 Pd    0.03681   -0.22146    0.23777
 35 Pd    0.15396   -0.02375    0.16438
 36 Pd   -0.17973    0.03293   -0.12938
 37 Pd   -0.16041    0.10447    0.06898
 38 Pd    0.17217   -0.03610    0.09449
 39 Pd   -0.08706   -0.02900    0.12803
 40 Pd   -0.11476   -0.17914    0.11748
 41 Pd   -0.05604    0.03033   -0.13820
 42 Pd   -0.02870   -0.25010    0.14689
 43 Au    0.10485   -0.08751    0.56330
 44 Pd    0.07228   -0.01015   -0.24346
 45 Pd    0.04179   -0.06119   -0.23359
 46 Au    0.00308    0.10939   -0.15996

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300628   -0.012011   10.037685    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075479    2.194246   10.040180    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586769    4.057005   10.796805    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.774747    1.847179   10.724319    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.299892    3.672306   11.605704    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.534543    1.466966   11.565907    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932416    3.330853   12.453574    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168266    1.102365   12.453762    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689114    2.958816   13.316167    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.853581    0.710103   13.316259    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.411136    2.550107   14.125343    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612331    0.346897   14.152770    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062472    2.210793   14.921686    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284963    0.009764   14.892868    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789246    1.835190   15.758637    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584211    4.034552   15.765054    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482641    1.470404   16.541270    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298202    3.678563   16.569198    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202765    1.107453   17.389579    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982330    3.290456   17.369897    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889337    0.744152   18.175411    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677707    2.934106   18.176186    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576076    0.376249   18.989325    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.373412    2.562501   18.996836    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874208    4.399730   10.040224    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680008    6.580415   10.034164    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.146996    8.417296   10.810639    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386358    6.238032   10.822462    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.876578    8.013401   11.567023    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062852    5.852920   11.614787    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.574200    7.698744   12.457782    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747015    5.507256   12.446927    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283407    7.323409   13.281542    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.504663    5.148429   13.277720    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977346    6.940230   14.120710    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.193875    4.761356   14.113371    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.648472    6.599228   14.903382    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.855217    4.407737   14.923217    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.400509    6.225884   15.745155    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169773    8.425239   15.748510    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.064596    5.845140   16.566841    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.865654    8.064731   16.541273    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.765981    5.471603   17.389169    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.574523    7.686507   17.430809    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.492927    5.129156   18.169520    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285065    7.322697   18.170507    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.973974    6.973315   18.997256    ( 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 17:06:03  -142.761887  -1.32
iter:   2 17:07:12  -175.543210  -1.28  -1.83
iter:   3 17:08:23  -139.117487  -1.89  -1.45
iter:   4 17:09:34  -135.725807  -2.26  -2.01
iter:   5 17:10:44  -135.259203  -2.84  -2.32
iter:   6 17:11:55  -135.124495  -2.67  -2.48
iter:   7 17:13:06  -135.226409c -3.39  -2.57
iter:   8 17:14:16  -134.996399c -3.58  -2.46
iter:   9 17:15:27  -134.972250c -4.11  -2.78
iter:  10 17:16:38  -134.962286c -4.30  -2.86
iter:  11 17:17:48  -134.958082c -4.70  -2.99
iter:  12 17:18:59  -134.953910c -4.56  -3.06
iter:  13 17:20:10  -134.958083c -4.44  -3.20
iter:  14 17:21:21  -134.962254c -4.86  -3.20
iter:  15 17:22:33  -134.953524c -4.88  -3.11
iter:  16 17:23:44  -134.953725c -5.33  -3.40
iter:  17 17:24:55  -134.952417c -5.16  -3.50
iter:  18 17:26:06  -134.952215c -5.61  -3.73
iter:  19 17:27:17  -134.952159c -5.94  -3.87
iter:  20 17:28:28  -134.953426c -5.83  -3.93
iter:  21 17:29:39  -134.951846c -6.20  -3.60
iter:  22 17:30:50  -134.951993c -6.38  -4.05c
iter:  23 17:32:00  -134.951791c -6.60  -4.09c
iter:  24 17:33:12  -134.951783c -6.88  -4.17c
iter:  25 17:34:24  -134.951768c -7.04  -4.21c
iter:  26 17:35:34  -134.951791c -6.94  -4.29c
iter:  27 17:36:45  -134.951889c -6.68  -4.25c
iter:  28 17:37:56  -134.951781c -6.89  -4.03c
iter:  29 17:39:07  -134.951731c -7.44c -4.64c

Converged after 29 iterations.

Dipole moment: (-154.503338, -0.268288, -0.061294) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -234.312378
Potential:      +30.864621
External:        +0.000000
XC:             +73.387863
Entropy (-ST):   -2.693435
Local:           -3.545120
--------------------------
Free energy:   -136.298448
Extrapolated:  -134.951731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.49739    1.48389
  0   352     -0.48896    1.45095
  0   353     -0.46610    1.35539
  0   354     -0.45750    1.31726

  1   351     -0.43930    1.23324
  1   352     -0.42578    1.16837
  1   353     -0.40843    1.08304
  1   354     -0.39650    1.02358


Fermi level: -0.39178

No gap

Forces in eV/Ang:
  0 Pd    0.17011   -0.16504    0.07969
  1 Pd   -0.06510   -0.04296    0.19511
  2 Pd    0.02696    0.00951    0.01954
  3 Au    0.12568   -0.12256   -0.09420
  4 Pd   -0.05964    0.12360   -0.16448
  5 Au   -0.26419    0.16934   -0.24032
  6 Pd   -0.00773   -0.01569    0.09824
  7 Pd    0.00450    0.06722    0.08340
  8 Au    0.01432   -0.19797   -0.15381
  9 Au    0.21703    0.04015   -0.16547
 10 Pd    0.00705    0.03848   -0.04266
 11 Pd   -0.04658    0.02311   -0.17157
 12 Pd   -0.01873    0.06528    0.06366
 13 Pd    0.07476   -0.08087    0.07698
 14 Pd   -0.05774    0.01668    0.00164
 15 Pd    0.03625    0.10205    0.05937
 16 Pd    0.12051   -0.02168    0.01178
 17 Pd    0.11047    0.04202    0.14004
 18 Pd    0.04920    0.03331    0.08162
 19 Pd    0.02289   -0.02064    0.02750
 20 Pd   -0.03581    0.03832   -0.04646
 21 Pd   -0.05831    0.00930   -0.01120
 22 Pd   -0.12496    0.10374   -0.18751
 23 Au   -0.09771   -0.03041   -0.14023
 24 Pd   -0.01247    0.07987    0.18962
 25 Pd    0.20114   -0.11914    0.08813
 26 Pd   -0.00475   -0.02622    0.03045
 27 Pd    0.04914   -0.01278   -0.01772
 28 Au   -0.19604    0.23894   -0.23920
 29 Pd   -0.17365    0.04293   -0.13852
 30 Pd   -0.06736    0.05996    0.08114
 31 Pd   -0.04857   -0.02397    0.09768
 32 Pd    0.05407   -0.08369    0.04584
 33 Au    0.07548   -0.07739    0.03966
 34 Pd   -0.02018   -0.01737   -0.02850
 35 Pd   -0.01334    0.01284    0.04152
 36 Pd    0.04113   -0.04715    0.06880
 37 Pd   -0.04994    0.02069    0.06525
 38 Pd   -0.02306    0.03318   -0.02423
 39 Pd   -0.08276   -0.04872    0.09976
 40 Pd   -0.00067   -0.10192    0.15348
 41 Pd    0.01199   -0.09867    0.01219
 42 Pd   -0.04217   -0.04721    0.10019
 43 Au    0.00493    0.00787    0.20577
 44 Pd    0.06158   -0.04101   -0.08540
 45 Pd    0.06990   -0.03015   -0.08497
 46 Au    0.01177    0.10374   -0.14117

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.323686   -0.032810   10.054741    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068186    2.188552   10.070484    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589440    4.063804   10.793988    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.784577    1.836990   10.693045    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.297511    3.687642   11.580334    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.516222    1.485861   11.523439    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.922492    3.336361   12.463373    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166514    1.110430   12.461970    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690382    2.943038   13.307740    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.868276    0.709509   13.306570    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.418036    2.551046   14.126898    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612535    0.345141   14.146177    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057420    2.220647   14.929871    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294085    0.003014   14.896180    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782085    1.837682   15.763861    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587342    4.046594   15.778041    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495226    1.469039   16.539526    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314165    3.686300   16.587707    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213520    1.112907   17.401881    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986755    3.286533   17.371914    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884079    0.750847   18.166240    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668474    2.935696   18.171066    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559682    0.389819   18.963432    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.360488    2.558587   18.977797    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873485    4.409054   10.069933    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705119    6.563893   10.051375    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.139548    8.412026   10.812065    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.392439    6.238504   10.821189    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.856180    8.029066   11.524925    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.040840    5.855414   11.594272    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.569024    7.706107   12.466626    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.736868    5.506960   12.455203    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289910    7.313012   13.287464    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.517138    5.143931   13.282122    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975935    6.933448   14.122805    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.195794    4.762245   14.121555    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.649044    6.594765   14.908105    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.846194    4.412312   14.931914    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.401760    6.228740   15.744568    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158753    8.419241   15.762301    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.061997    5.829987   16.586311    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.865741    8.054543   16.539575    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.760710    5.460907   17.403423    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.577371    7.685447   17.465839    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.501292    5.124421   18.154769    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.293674    7.318034   18.156021    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.975337    6.987135   18.978207    ( 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 17:40:52  -137.747019  -1.97
iter:   2 17:42:04  -157.075549  -1.61  -2.03
iter:   3 17:43:17  -136.685760  -2.15  -1.61
iter:   4 17:44:29  -135.171488  -2.70  -2.23
iter:   5 17:45:41  -135.095879  -3.42  -2.74
iter:   6 17:46:52  -135.091442c -3.80  -2.85
iter:   7 17:48:04  -135.074209c -4.44  -2.95
iter:   8 17:49:15  -135.065088c -4.39  -3.01
iter:   9 17:50:27  -135.063748c -4.55  -3.21
iter:  10 17:51:39  -135.063088c -5.21  -3.36
iter:  11 17:52:50  -135.062846c -4.96  -3.44
iter:  12 17:54:02  -135.063011c -5.46  -3.61
iter:  13 17:55:13  -135.063406c -5.74  -3.66
iter:  14 17:56:24  -135.062267c -5.74  -3.60
iter:  15 17:57:37  -135.061998c -5.85  -3.90
iter:  16 17:58:48  -135.061948c -6.19  -4.07c
iter:  17 17:59:59  -135.061946c -6.51  -4.13c
iter:  18 18:01:11  -135.061884c -6.80  -4.19c
iter:  19 18:02:22  -135.061904c -7.01  -4.32c
iter:  20 18:03:34  -135.061887c -6.84  -4.34c
iter:  21 18:04:46  -135.061856c -7.46c -4.47c

Converged after 21 iterations.

Dipole moment: (-154.322093, 1.494994, -0.051856) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -234.104109
Potential:      +30.550840
External:        +0.000000
XC:             +73.398090
Entropy (-ST):   -2.684911
Local:           -3.564221
--------------------------
Free energy:   -136.404311
Extrapolated:  -135.061856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.50321    1.48511
  0   352     -0.49322    1.44600
  0   353     -0.47096    1.35260
  0   354     -0.46265    1.31567

  1   351     -0.44242    1.22196
  1   352     -0.42892    1.15687
  1   353     -0.41148    1.07087
  1   354     -0.40203    1.02375


Fermi level: -0.39728

No gap

Forces in eV/Ang:
  0 Pd    0.04601   -0.07955    0.04603
  1 Pd   -0.01048   -0.02834    0.08791
  2 Pd    0.00121   -0.02040    0.05347
  3 Au    0.00559   -0.00532   -0.06589
  4 Pd   -0.08214    0.03289   -0.06766
  5 Au   -0.04628    0.03548   -0.12108
  6 Pd    0.06194   -0.05381    0.10892
  7 Pd   -0.06242    0.02667    0.12106
  8 Au    0.01665   -0.04474   -0.06818
  9 Au    0.07448    0.02184   -0.05889
 10 Pd   -0.05821    0.02465   -0.07902
 11 Pd   -0.01837    0.01438   -0.16142
 12 Pd    0.04425   -0.04833    0.01626
 13 Pd    0.00435   -0.04747    0.10629
 14 Pd    0.01903   -0.01711   -0.10779
 15 Pd    0.00635   -0.01780   -0.10164
 16 Pd    0.06664   -0.04208   -0.10055
 17 Pd    0.03795   -0.00583    0.04441
 18 Pd   -0.02256   -0.00651    0.05058
 19 Pd   -0.00069    0.00257    0.07283
 20 Pd   -0.02347    0.01784    0.01278
 21 Pd   -0.02460    0.01561    0.01760
 22 Pd   -0.10231    0.08383   -0.08444
 23 Au   -0.06730   -0.02001   -0.03101
 24 Pd   -0.01100    0.02060    0.10010
 25 Pd    0.10371   -0.02779    0.06667
 26 Pd    0.04183    0.01782    0.03645
 27 Pd    0.00843   -0.03816   -0.00014
 28 Au   -0.02643    0.03677   -0.12050
 29 Pd   -0.03121    0.05426   -0.04571
 30 Pd   -0.11063    0.06170    0.06386
 31 Pd   -0.00294    0.05498    0.12754
 32 Pd    0.04239    0.03429    0.02601
 33 Au   -0.06764   -0.08948    0.00741
 34 Pd   -0.01726    0.05243   -0.07249
 35 Pd   -0.03162    0.01046    0.00104
 36 Pd    0.05373   -0.01265    0.08905
 37 Pd    0.06765   -0.03275    0.01838
 38 Pd   -0.05267    0.01976   -0.02563
 39 Pd    0.03730    0.01492   -0.07970
 40 Pd    0.02522   -0.03768    0.05695
 41 Pd    0.04856   -0.04877   -0.09223
 42 Pd    0.00704    0.02204    0.06753
 43 Au   -0.01255    0.00850    0.08153
 44 Pd    0.03409   -0.00181    0.01195
 45 Pd    0.01342   -0.02176    0.02313
 46 Au    0.01128    0.07166   -0.01882

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.340944   -0.053381   10.071963    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063987    2.181814   10.098903    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590407    4.066180   10.798358    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.786770    1.834340   10.661226    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286623    3.698857   11.557494    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.508516    1.497943   11.482017    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.923467    3.334077   12.482533    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155411    1.117598   12.482401    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.693149    2.933967   13.299070    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.879729    0.709924   13.298852    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.415004    2.553321   14.118947    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612667    0.344409   14.126241    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060666    2.218315   14.935797    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298416   -0.005312   14.910483    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781977    1.836353   15.752279    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588942    4.048608   15.770851    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509239    1.462821   16.522324    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.327444    3.689790   16.602475    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216749    1.114796   17.415497    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989210    3.284667   17.382952    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878037    0.757166   18.162784    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.660077    2.938881   18.169844    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.537266    0.408229   18.938962    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.344764    2.553926   18.964574    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871932    4.415689   10.099963    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.730989    6.552139   10.071322    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.139524    8.411574   10.816990    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396191    6.233967   10.821075    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.845672    8.034482   11.483847    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.026909    5.863210   11.577464    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.551882    7.718302   12.479217    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.730334    5.516282   12.475835    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298810    7.313839   13.293889    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.513636    5.131116   13.284797    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973290    6.936318   14.115483    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.193535    4.763844   14.126491    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655180    6.591688   14.921551    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.851250    4.410247   14.938513    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.396337    6.232276   15.741631    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.159428    8.419019   15.756754    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.063516    5.816964   16.603013    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.872363    8.044036   16.523629    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.759573    5.457538   17.420207    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.577714    7.685330   17.496835    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.510155    5.122366   18.148544    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.299189    7.312440   18.151670    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.977534    7.003948   18.966846    ( 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 18:06:30  -135.361246  -2.14
iter:   2 18:07:40  -137.495107  -2.63  -2.54
iter:   3 18:08:50  -135.244918  -2.97  -2.08
iter:   4 18:10:00  -135.137206  -3.67  -2.71
iter:   5 18:11:09  -135.129300c -4.19  -3.00
iter:   6 18:12:19  -135.126776c -4.45  -3.11
iter:   7 18:13:30  -135.124828c -4.52  -3.21
iter:   8 18:14:41  -135.123574c -4.79  -3.42
iter:   9 18:15:50  -135.123294c -5.18  -3.56
iter:  10 18:17:01  -135.125506c -5.35  -3.66
iter:  11 18:18:12  -135.123056c -5.40  -3.43
iter:  12 18:19:23  -135.122835c -5.78  -3.82
iter:  13 18:20:32  -135.122919c -6.00  -3.93
iter:  14 18:21:42  -135.122632c -6.14  -4.02c
iter:  15 18:22:53  -135.122649c -6.32  -4.18c
iter:  16 18:24:03  -135.122765c -6.60  -4.27c
iter:  17 18:25:12  -135.122617c -6.79  -4.09c
iter:  18 18:26:23  -135.122602c -7.08  -4.35c
iter:  19 18:27:32  -135.122649c -7.27  -4.42c
iter:  20 18:28:42  -135.122633c -7.26  -4.49c
iter:  21 18:29:51  -135.122676c -7.47c -4.64c

Converged after 21 iterations.

Dipole moment: (-153.679636, 3.158124, -0.045918) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -234.268573
Potential:      +30.603757
External:        +0.000000
XC:             +73.412745
Entropy (-ST):   -2.669268
Local:           -3.535972
--------------------------
Free energy:   -136.457311
Extrapolated:  -135.122676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.51010    1.47851
  0   352     -0.50025    1.43964
  0   353     -0.48014    1.35508
  0   354     -0.46984    1.30927

  1   351     -0.44845    1.20963
  1   352     -0.43614    1.15013
  1   353     -0.41820    1.06149
  1   354     -0.40904    1.01574


Fermi level: -0.40589

No gap

Forces in eV/Ang:
  0 Pd   -0.01870   -0.00953    0.02815
  1 Pd   -0.00148   -0.01261    0.03804
  2 Pd   -0.03519   -0.04238    0.02577
  3 Au   -0.01571    0.02759   -0.02542
  4 Pd   -0.00232   -0.01852    0.01065
  5 Au    0.03326   -0.04393   -0.06644
  6 Pd    0.01242   -0.00806    0.05467
  7 Pd   -0.04994   -0.01697    0.07370
  8 Au   -0.01191   -0.00314   -0.08547
  9 Au    0.00133    0.02017   -0.08105
 10 Pd   -0.00988   -0.00219   -0.04351
 11 Pd    0.00636   -0.00274   -0.10772
 12 Pd    0.00668   -0.03214    0.04184
 13 Pd   -0.02903   -0.00769    0.06814
 14 Pd    0.05718   -0.02861   -0.02947
 15 Pd    0.01283   -0.06769   -0.02566
 16 Pd   -0.00310   -0.01001   -0.07893
 17 Pd   -0.01815   -0.03505   -0.03719
 18 Pd   -0.02624   -0.03277    0.02059
 19 Pd    0.00065    0.00182    0.04727
 20 Pd   -0.02340   -0.00065   -0.02778
 21 Pd    0.00143    0.02919   -0.04172
 22 Pd   -0.05716    0.04973   -0.04527
 23 Au   -0.03972   -0.01022    0.01510
 24 Pd   -0.00470    0.00343    0.05208
 25 Pd    0.01497    0.01714    0.02855
 26 Pd    0.03930    0.03683    0.03233
 27 Pd    0.00304   -0.02334    0.05921
 28 Au    0.04894   -0.02552   -0.06349
 29 Pd    0.04069   -0.00316    0.02990
 30 Pd   -0.01163   -0.00219    0.05079
 31 Pd    0.00419    0.05425    0.07818
 32 Pd   -0.07351    0.01460   -0.02152
 33 Au   -0.03785    0.06739   -0.03183
 34 Pd    0.00631    0.00918   -0.03882
 35 Pd   -0.01173   -0.00140   -0.01055
 36 Pd    0.02410    0.01573    0.06573
 37 Pd    0.03063   -0.00231    0.04204
 38 Pd   -0.00145   -0.01311    0.00662
 39 Pd    0.06779   -0.00109   -0.03078
 40 Pd    0.03055    0.02382   -0.03330
 41 Pd    0.01777    0.00279   -0.07312
 42 Pd    0.03992    0.02786    0.03004
 43 Au   -0.01292    0.00666    0.02928
 44 Pd    0.00012    0.00700    0.02523
 45 Pd   -0.01079    0.00121    0.02640
 46 Au    0.00714    0.04230    0.03112

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.348570   -0.065674   10.085495    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.060992    2.176613   10.120123    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586094    4.062444   10.802709    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.786831    1.835745   10.639793    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282496    3.702886   11.546234    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.507990    1.499146   11.449618    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.923153    3.333643   12.498613    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144008    1.119069   12.501371    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692551    2.927884   13.282691    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.885932    0.712574   13.283192    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.414253    2.553729   14.110671    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614003    0.343170   14.103487    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061566    2.214906   14.945470    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297411   -0.010329   14.925432    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788851    1.832266   15.745471    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591879    4.041762   15.767609    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515764    1.459115   16.504642    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.332455    3.687504   16.605647    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216370    1.111797   17.425530    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991074    3.283468   17.393796    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871557    0.760583   18.155608    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.655585    2.944518   18.162157    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.518269    0.424255   18.919052    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.331203    2.550121   18.958566    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870638    4.420184   10.123647    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.746664    6.547404   10.085795    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.143393    8.415635   10.823473    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.399068    6.229278   10.829453    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.845520    8.034881   11.452076    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.023868    5.865661   11.572042    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543685    7.723456   12.492440    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.726562    5.527342   12.495442    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292321    7.314187   13.294058    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.509601    5.136084   13.281887    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973117    6.937012   14.108136    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.191655    4.764304   14.128362    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660578    6.592158   14.936276    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.855444    4.410239   14.948555    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.394806    6.232028   15.741640    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167303    8.417606   15.753239    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.067814    5.813008   16.607542    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.877076    8.039078   16.507216    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.763966    5.458107   17.433026    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.576631    7.685941   17.518748    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.514786    5.121792   18.147027    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.301132    7.309801   18.151006    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.979562    7.018428   18.963786    ( 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 18:31:33  -135.225908  -2.36
iter:   2 18:32:43  -135.370452  -3.16  -2.78
iter:   3 18:33:54  -135.266236c -3.50  -2.57
iter:   4 18:35:04  -135.158866c -4.02  -2.69
iter:   5 18:36:14  -135.153249c -4.42  -3.11
iter:   6 18:37:25  -135.151478c -4.69  -3.23
iter:   7 18:38:36  -135.150525c -4.78  -3.34
iter:   8 18:39:48  -135.150297c -5.03  -3.49
iter:   9 18:40:58  -135.151556c -5.33  -3.62
iter:  10 18:42:08  -135.150068c -5.36  -3.51
iter:  11 18:43:19  -135.149422c -5.74  -3.71
iter:  12 18:44:29  -135.149395c -5.94  -3.88
iter:  13 18:45:40  -135.149161c -6.27  -3.96
iter:  14 18:46:50  -135.149159c -6.32  -4.07c
iter:  15 18:48:02  -135.149149c -6.43  -4.20c
iter:  16 18:49:12  -135.149074c -6.66  -4.15c
iter:  17 18:50:23  -135.149060c -7.04  -4.27c
iter:  18 18:51:33  -135.149084c -7.19  -4.45c
iter:  19 18:52:44  -135.149071c -7.14  -4.49c
iter:  20 18:53:55  -135.149124c -7.48c -4.60c

Converged after 20 iterations.

Dipole moment: (-153.147957, 4.124445, -0.044207) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -233.431697
Potential:      +29.844098
External:        +0.000000
XC:             +73.293754
Entropy (-ST):   -2.656783
Local:           -3.526888
--------------------------
Free energy:   -136.477516
Extrapolated:  -135.149124

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.51478    1.47224
  0   352     -0.50470    1.43219
  0   353     -0.48685    1.35687
  0   354     -0.47508    1.30448

  1   351     -0.45383    1.20526
  1   352     -0.44148    1.14543
  1   353     -0.42343    1.05618
  1   354     -0.41302    1.00416


Fermi level: -0.41219

No gap

Forces in eV/Ang:
  0 Pd   -0.02197    0.01320    0.00920
  1 Pd    0.00210   -0.00364    0.01093
  2 Pd   -0.03537   -0.01893    0.00315
  3 Au   -0.02339    0.02856   -0.01164
  4 Pd    0.02150   -0.04709    0.06103
  5 Au    0.05563   -0.06559   -0.01219
  6 Pd   -0.00952    0.00571    0.02722
  7 Pd   -0.01220   -0.03452    0.02407
  8 Au    0.00462    0.04602   -0.02443
  9 Au   -0.04707   -0.01321   -0.01621
 10 Pd   -0.02132    0.01519   -0.03872
 11 Pd   -0.00312    0.00332   -0.06135
 12 Pd    0.01737   -0.03295    0.03408
 13 Pd   -0.01679    0.00381    0.04216
 14 Pd    0.03885   -0.01995   -0.04649
 15 Pd    0.01379   -0.04806   -0.04547
 16 Pd   -0.03110   -0.00651   -0.02933
 17 Pd   -0.03787   -0.03518   -0.04836
 18 Pd   -0.03824   -0.02875    0.00589
 19 Pd   -0.01342    0.01323    0.01456
 20 Pd   -0.01543   -0.00883   -0.03054
 21 Pd    0.01021    0.02489   -0.03976
 22 Pd   -0.01766    0.01751   -0.01560
 23 Au   -0.01108   -0.00070    0.01816
 24 Pd    0.00251   -0.00383    0.01635
 25 Pd   -0.02198    0.01635    0.00103
 26 Pd    0.00588    0.01999    0.01383
 27 Pd    0.00779    0.00142    0.03682
 28 Au    0.06773   -0.03828   -0.01209
 29 Pd    0.05620   -0.00987    0.07183
 30 Pd    0.01832   -0.00957    0.00894
 31 Pd    0.01918    0.01874    0.02640
 32 Pd   -0.03540    0.04462    0.00305
 33 Au   -0.03988    0.01981    0.01312
 34 Pd   -0.01378    0.01877   -0.02837
 35 Pd   -0.00861   -0.00008   -0.01064
 36 Pd    0.01220    0.00991    0.04802
 37 Pd    0.02584   -0.01268    0.03505
 38 Pd    0.02323   -0.02366    0.02598
 39 Pd    0.04233   -0.00525   -0.05225
 40 Pd    0.02346    0.04600   -0.04442
 41 Pd    0.00821    0.02592   -0.02347
 42 Pd    0.02646    0.04304    0.01021
 43 Au   -0.01761    0.01357    0.00352
 44 Pd   -0.00392    0.00342    0.02707
 45 Pd   -0.00691    0.00243    0.02200
 46 Au    0.00105    0.01180    0.02713

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.350227   -0.070197   10.092292    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.059462    2.173755   10.131287    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580043    4.058521   10.805123    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.785174    1.838650   10.629955    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283004    3.699197   11.548944    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.512058    1.492530   11.434027    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.922018    3.333763   12.509437    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138379    1.115618   12.512548    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.693289    2.929698   13.271621    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.884435    0.712211   13.273422    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.410707    2.556662   14.101516    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613255    0.343652   14.084383    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064348    2.209675   14.954272    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295659   -0.012679   14.937773    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795946    1.828240   15.736093    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595271    4.033932   15.760260    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515308    1.456500   16.494471    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.330233    3.682247   16.601761    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211267    1.107125   17.430834    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990030    3.284733   17.400069    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.866735    0.760974   18.148504    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.654764    2.950045   18.154048    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.507606    0.433588   18.907724    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.323734    2.548324   18.957334    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870360    4.422182   10.136363    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.751600    6.546600   10.091956    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.145690    8.419558   10.828101    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401749    6.227601   10.837125    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.852475    8.032866   11.436713    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.028555    5.865892   11.578575    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542211    7.724818   12.499291    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.727500    5.533504   12.507381    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286125    7.319778   13.295252    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.503198    5.138994   13.283358    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970751    6.940007   14.100969    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189464    4.764662   14.127943    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.664874    6.593048   14.949162    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860220    4.408500   14.957641    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.397009    6.229119   15.744872    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175005    8.415884   15.745498    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.072667    5.816831   16.604888    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880168    8.039670   16.498332    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768639    5.463976   17.440157    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.573759    7.688225   17.529150    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.516649    5.121572   18.149428    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.301713    7.308821   18.153021    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.980565    7.026390   18.964820    ( 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 18:55:39  -135.295651  -2.64
iter:   2 18:56:49  -135.904850  -3.05  -2.66
iter:   3 18:58:01  -135.311610  -3.33  -2.31
iter:   4 18:59:12  -135.174651  -4.04  -2.63
iter:   5 19:00:24  -135.164595c -4.70  -3.10
iter:   6 19:01:35  -135.162284c -4.80  -3.27
iter:   7 19:02:46  -135.161961c -5.01  -3.44
iter:   8 19:03:58  -135.161946c -5.29  -3.58
iter:   9 19:05:10  -135.163840c -5.57  -3.68
iter:  10 19:06:22  -135.161506c -5.59  -3.52
iter:  11 19:07:33  -135.161276c -5.84  -3.88
iter:  12 19:08:44  -135.161112c -6.15  -4.03c
iter:  13 19:09:55  -135.161019c -6.43  -4.14c
iter:  14 19:11:06  -135.160959c -6.35  -4.27c
iter:  15 19:12:17  -135.161078c -6.86  -4.42c
iter:  16 19:13:28  -135.161011c -6.89  -4.19c
iter:  17 19:14:37  -135.161028c -7.38  -4.48c
iter:  18 19:15:47  -135.161065c -7.25  -4.60c
iter:  19 19:16:59  -135.161072c -7.69c -4.73c

Converged after 19 iterations.

Dipole moment: (-152.837663, 4.435483, -0.043695) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -232.832190
Potential:      +29.341759
External:        +0.000000
XC:             +73.168401
Entropy (-ST):   -2.649861
Local:           -3.514112
--------------------------
Free energy:   -136.486003
Extrapolated:  -135.161072

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.51804    1.47136
  0   352     -0.50672    1.42619
  0   353     -0.49119    1.36060
  0   354     -0.47831    1.30329

  1   351     -0.45714    1.20439
  1   352     -0.44487    1.14491
  1   353     -0.42662    1.05466
  1   354     -0.41436    0.99339


Fermi level: -0.41568

No gap

Forces in eV/Ang:
  0 Pd    0.00093    0.00873   -0.02365
  1 Pd    0.00067    0.00770   -0.01348
  2 Pd    0.01701   -0.00155   -0.01789
  3 Au   -0.00042   -0.00605    0.00140
  4 Pd    0.00588   -0.02433    0.06286
  5 Au    0.01855   -0.01751    0.00434
  6 Pd   -0.00774    0.00301    0.00331
  7 Pd    0.01332   -0.01519   -0.00729
  8 Au   -0.01931    0.01557    0.00363
  9 Au   -0.02068    0.00995    0.00926
 10 Pd    0.00328   -0.01317   -0.00517
 11 Pd   -0.00290    0.00088    0.00941
 12 Pd   -0.00225   -0.00956    0.00778
 13 Pd   -0.01414    0.01303   -0.00518
 14 Pd    0.00213   -0.00274   -0.02669
 15 Pd    0.00604    0.00267   -0.00456
 16 Pd   -0.03229    0.00394    0.00153
 17 Pd   -0.01970   -0.01032   -0.03429
 18 Pd   -0.01625   -0.01062   -0.00358
 19 Pd   -0.01583    0.01364   -0.01400
 20 Pd   -0.00821   -0.00058   -0.03665
 21 Pd    0.00008    0.01166   -0.03588
 22 Pd    0.00522   -0.00201    0.01185
 23 Au    0.00635    0.00641    0.00620
 24 Pd   -0.00493   -0.00241   -0.01532
 25 Pd   -0.01716   -0.00434   -0.02536
 26 Pd    0.00484   -0.01896   -0.01742
 27 Pd    0.01294   -0.00573    0.01469
 28 Au    0.01718   -0.01290    0.00450
 29 Pd    0.02241    0.00066    0.06213
 30 Pd    0.03468   -0.02763   -0.00580
 31 Pd    0.01257   -0.00674   -0.00905
 32 Pd   -0.01623    0.00354    0.01888
 33 Au    0.00338    0.02107    0.01506
 34 Pd    0.00838    0.00241    0.00326
 35 Pd    0.00333    0.00051    0.00902
 36 Pd   -0.00924    0.01288    0.00020
 37 Pd    0.00082    0.00197    0.00898
 38 Pd    0.02528   -0.01454    0.02825
 39 Pd   -0.00767   -0.00758   -0.00994
 40 Pd    0.00218    0.02316   -0.03258
 41 Pd   -0.00728    0.02779    0.00434
 42 Pd    0.00551    0.02087   -0.00683
 43 Au    0.00428   -0.00071    0.00512
 44 Pd   -0.00649    0.00505    0.00597
 45 Pd   -0.00571    0.00435    0.00178
 46 Au   -0.00576   -0.00504    0.00913

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.348996   -0.068232   10.088665    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.059717    2.174785   10.128383    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581281    4.057325   10.803709    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.785045    1.838278   10.632825    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283804    3.695412   11.557862    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.514152    1.489244   11.436906    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.921991    3.333485   12.509859    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139973    1.113214   12.511847    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.691179    2.931673   13.270864    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.882129    0.713654   13.273360    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.410244    2.555666   14.099955    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612436    0.344201   14.083658    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064557    2.207894   14.955369    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293581   -0.011209   14.938071    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796986    1.827555   15.732388    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596153    4.033174   15.758656    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511088    1.456885   16.494722    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.326804    3.680157   16.596581    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208330    1.105268   17.429864    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987915    3.286581   17.398721    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.865893    0.760367   18.144626    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.655437    2.951560   18.149988    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.508661    0.433013   18.909907    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.324815    2.549159   18.959067    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869830    4.421615   10.133343    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.748453    6.547123   10.088047    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.147117    8.418182   10.826572    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.403041    6.226859   10.839324    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.855604    8.031680   11.439588    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.032550    5.865812   11.587247    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546377    7.721301   12.498604    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.729765    5.532759   12.506671    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283340    7.320891   13.296931    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.502572    5.141759   13.284896    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971512    6.940933   14.100524    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189407    4.764710   14.128226    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.664326    6.594647   14.949897    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860976    4.408370   14.958826    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.399774    6.227191   15.748120    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175183    8.415103   15.743505    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.073511    5.820751   16.599944    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879493    8.043238   16.498942    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.769823    5.467490   17.438842    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.573715    7.688525   17.527686    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.515477    5.122282   18.151233    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.300695    7.309621   18.154251    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.979917    7.025411   18.966981    ( 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 19:18:42  -135.207026  -3.43
iter:   2 19:19:53  -135.330462  -3.65  -2.90
iter:   3 19:21:04  -135.260340c -3.84  -2.62
iter:   4 19:22:15  -135.164284c -4.50  -2.74
iter:   5 19:23:26  -135.163480c -5.38  -3.57
iter:   6 19:24:38  -135.163441c -5.65  -3.71
iter:   7 19:25:49  -135.163476c -5.79  -3.85
iter:   8 19:27:01  -135.163582c -6.07  -3.98
iter:   9 19:28:13  -135.164001c -6.26  -4.07c
iter:  10 19:29:24  -135.163530c -6.43  -3.84
iter:  11 19:30:35  -135.163452c -6.76  -4.31c
iter:  12 19:31:47  -135.163441c -6.93  -4.36c
iter:  13 19:32:59  -135.163405c -7.23  -4.49c
iter:  14 19:34:10  -135.163424c -7.32  -4.60c
iter:  15 19:35:22  -135.163432c -7.42c -4.75c

Converged after 15 iterations.

Dipole moment: (-152.924952, 4.257227, -0.045002) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -232.690419
Potential:      +29.226719
External:        +0.000000
XC:             +73.147665
Entropy (-ST):   -2.651609
Local:           -3.521592
--------------------------
Free energy:   -136.489236
Extrapolated:  -135.163432

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.51719    1.47340
  0   352     -0.50514    1.42534
  0   353     -0.49028    1.36262
  0   354     -0.47704    1.30381

  1   351     -0.45574    1.20428
  1   352     -0.44369    1.14590
  1   353     -0.42522    1.05454
  1   354     -0.41298    0.99340


Fermi level: -0.41430

No gap

Forces in eV/Ang:
  0 Pd    0.01394   -0.00976   -0.00137
  1 Pd   -0.00126    0.00231    0.01068
  2 Pd    0.01641    0.00362   -0.00345
  3 Au    0.00401   -0.00789    0.00205
  4 Pd    0.00252   -0.00534    0.04065
  5 Au    0.00093   -0.00482    0.00346
  6 Pd   -0.00595    0.00301   -0.00143
  7 Pd    0.00813   -0.00839   -0.01267
  8 Au    0.00242    0.00794   -0.00099
  9 Au   -0.00570   -0.00678   -0.00023
 10 Pd   -0.00345   -0.01208   -0.00181
 11 Pd    0.00454   -0.00481   -0.00442
 12 Pd   -0.00595   -0.00063    0.00022
 13 Pd   -0.00974   -0.00130   -0.00250
 14 Pd   -0.01170    0.00662   -0.01408
 15 Pd    0.00230    0.01699   -0.00514
 16 Pd   -0.00929    0.00050    0.00452
 17 Pd   -0.00598   -0.00311   -0.00837
 18 Pd   -0.00904   -0.00108   -0.00246
 19 Pd   -0.00833    0.00673   -0.01458
 20 Pd   -0.00084    0.00526   -0.02980
 21 Pd   -0.00582    0.00050   -0.02658
 22 Pd   -0.00345    0.00411   -0.00131
 23 Au    0.00069    0.00537   -0.01092
 24 Pd   -0.00257   -0.00098    0.00966
 25 Pd    0.00743   -0.01217   -0.00242
 26 Pd   -0.00114   -0.01597   -0.00438
 27 Pd    0.00748   -0.00358    0.00887
 28 Au    0.00396    0.00004    0.00523
 29 Pd    0.00145   -0.00034    0.03805
 30 Pd    0.00609   -0.00252   -0.01015
 31 Pd    0.00602   -0.00540   -0.01031
 32 Pd    0.00798    0.00141    0.01781
 33 Au    0.00518   -0.00752    0.01716
 34 Pd    0.01073    0.00663    0.00367
 35 Pd    0.00531   -0.00243    0.01245
 36 Pd   -0.00149    0.01033   -0.00080
 37 Pd   -0.00202    0.00497    0.00043
 38 Pd    0.00026    0.00194    0.01232
 39 Pd   -0.01670   -0.00372   -0.00333
 40 Pd    0.00101    0.00720   -0.00532
 41 Pd   -0.00270    0.00933    0.00647
 42 Pd   -0.00262    0.01144   -0.00449
 43 Au    0.00215    0.00106    0.00771
 44 Pd   -0.00227   -0.00013   -0.00191
 45 Pd    0.00184    0.00312   -0.00197
 46 Au   -0.00594    0.00100   -0.00939

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    40.355    40.355   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    143.423   143.423   1.2% |
Hamiltonian:                                22.362     0.129   0.0% |
 Atomic:                                     3.423     2.412   0.0% |
  XC Correction:                             1.011     1.011   0.0% |
 Calculate atomic Hamiltonians:             13.052    13.052   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.063     0.063   0.0% |
 XC 3D grid:                                 5.692     5.692   0.0% |
LCAO initialization:                       119.425     0.374   0.0% |
 LCAO eigensolver:                           6.311     0.001   0.0% |
  Calculate projections:                     0.052     0.052   0.0% |
  DenseAtomicCorrection:                     0.040     0.040   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.400     0.400   0.0% |
  Potential matrix:                          5.776     5.776   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                             111.423   111.423   1.0% |
 Set positions (LCAO WFS):                   1.317     0.293   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.712     0.712   0.0% |
  ST tci:                                    0.250     0.250   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.799     0.799   0.0% |
Redistribute:                                0.057     0.057   0.0% |
SCF-cycle:                               11126.193   407.752   3.5% ||
 Davidson:                                9302.215  1673.632  14.5% |-----|
  Apply H:                                1050.538  1034.124   9.0% |---|
   HMM T:                                   16.415    16.415   0.1% |
  Subspace diag:                          1678.348     0.046   0.0% |
   calc_h_matrix:                         1280.267   238.524   2.1% ||
    Apply H:                              1041.743  1025.402   8.9% |---|
     HMM T:                                 16.341    16.341   0.1% |
   diagonalize:                             28.655    28.655   0.2% |
   rotate_psi:                             369.380   369.380   3.2% ||
  calc. matrices:                         3586.948  1508.059  13.1% |----|
   Apply H:                               2078.890  2046.577  17.8% |------|
    HMM T:                                  32.312    32.312   0.3% |
  diagonalize:                             663.158   663.158   5.8% |-|
  rotate_psi:                              649.590   649.590   5.6% |-|
 Density:                                  921.862     0.009   0.0% |
  Atomic density matrices:                   2.083     2.083   0.0% |
  Mix:                                     350.877   350.877   3.0% ||
  Multipole moments:                         0.122     0.122   0.0% |
  Pseudo density:                          568.770   568.761   4.9% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              462.799     2.667   0.0% |
  Atomic:                                   57.362    35.271   0.3% |
   XC Correction:                           22.091    22.091   0.2% |
  Calculate atomic Hamiltonians:           280.184   280.184   2.4% ||
  Communicate:                               0.045     0.045   0.0% |
  Poisson:                                   1.324     1.324   0.0% |
  XC 3D grid:                              121.217   121.217   1.1% |
 Orthonormalize:                            31.564     0.004   0.0% |
  calc_s_matrix:                             5.157     5.157   0.0% |
  inverse-cholesky:                          0.406     0.406   0.0% |
  projections:                              17.680    17.680   0.2% |
  rotate_psi_s:                              8.317     8.317   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      54.591    54.591   0.5% |
-------------------------------------------------------------------
Total:                                             11507.207 100.0%

Memory usage: 1.33 GiB
Date: Wed Mar 22 19:35:43 2023
