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

User:   lacmarco@node035.cluster
Date:   Wed Mar 22 22:55:16 2023
Arch:   x86_64
Pid:    68942
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10760468.648328

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 223.92 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Au        
                   Au             Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Au             Au          
                APd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Au             
              Au      Pd     Au                   
        Pd             Pd             Pd          
                PPd    Pd       Pd                
          Au                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     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 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 Au     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 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    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 Au    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 Au    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 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 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 22:58:45  -177.046351
iter:   2 22:59:59  -166.934808  -1.29  -1.21
iter:   3 23:01:07  -174.045973  -1.51  -1.26
iter:   4 23:02:15  -164.082747  -1.34  -1.24
iter:   5 23:03:23  -151.435877  -0.68  -1.31
iter:   6 23:04:31  -145.217036  -1.51  -1.65
iter:   7 23:05:39  -140.028274  -1.95  -1.78
iter:   8 23:06:51  -138.255681  -2.06  -1.84
iter:   9 23:08:00  -138.668220  -2.37  -1.95
iter:  10 23:09:09  -137.580297  -2.46  -1.99
iter:  11 23:10:18  -137.362142  -2.99  -2.14
iter:  12 23:11:27  -137.120289  -2.81  -2.18
iter:  13 23:12:36  -137.020581c -3.23  -2.30
iter:  14 23:13:45  -136.967470c -3.10  -2.37
iter:  15 23:15:17  -136.975368c -3.47  -2.50
iter:  16 23:16:29  -136.889721c -3.56  -2.51
iter:  17 23:17:39  -136.867163c -3.93  -2.72
iter:  18 23:18:50  -136.870514c -4.17  -2.84
iter:  19 23:20:11  -136.858433c -4.13  -2.88
iter:  20 23:21:21  -136.859223c -4.75  -3.02
iter:  21 23:22:32  -136.859500c -4.81  -3.07
iter:  22 23:23:44  -136.858949c -4.73  -3.13
iter:  23 23:25:04  -136.856193c -4.97  -3.20
iter:  24 23:26:15  -136.854999c -5.50  -3.38
iter:  25 23:27:25  -136.855118c -5.30  -3.48
iter:  26 23:28:36  -136.853768c -5.85  -3.65
iter:  27 23:29:47  -136.853806c -6.21  -3.87
iter:  28 23:30:58  -136.854049c -6.14  -4.02c
iter:  29 23:32:09  -136.853505c -6.36  -4.05c
iter:  30 23:33:24  -136.853772c -7.08  -4.25c
iter:  31 23:34:34  -136.853781c -7.22  -4.36c
iter:  32 23:35:44  -136.853715c -7.28  -4.39c
iter:  33 23:36:54  -136.853850c -7.74c -4.55c

Converged after 33 iterations.

Dipole moment: (-157.120165, -0.185243, -0.034588) |e|*Ang

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

Kinetic:       -224.597889
Potential:      +27.386813
External:        +0.000000
XC:             +64.849172
Entropy (-ST):   -2.530619
Local:           -3.226637
--------------------------
Free energy:   -138.119160
Extrapolated:  -136.853850

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38133    1.58727
  0   355     -0.34896    1.47124
  0   356     -0.32901    1.39010
  0   357     -0.29631    1.24341

  1   354     -0.29621    1.24298
  1   355     -0.28635    1.19606
  1   356     -0.27494    1.14063
  1   357     -0.26491    1.09116


Fermi level: -0.24663

No gap

Forces in eV/Ang:
  0 Pd    0.08031   -0.03992    0.47739
  1 Pd   -0.12397   -0.12418    0.27111
  2 Pd    0.18701    0.05327   -0.00075
  3 Au    0.21846   -0.22102   -0.53717
  4 Pd   -0.21610    0.03240   -0.27477
  5 Pd    0.17999    0.05550   -0.34281
  6 Au   -0.39686    0.01012    0.03543
  7 Pd   -0.15824   -0.08197   -0.08157
  8 Pd    0.22425   -0.07316    0.09818
  9 Pd   -0.14168   -0.26691    0.21236
 10 Pd    0.20105    0.05026   -0.04760
 11 Au   -0.06411    0.21247   -0.02395
 12 Pd    0.00920    0.00310   -0.11793
 13 Pd    0.28408    0.13039   -0.38835
 14 Pd   -0.21807   -0.05925    0.07381
 15 Au    0.10153   -0.45006   -0.28872
 16 Pd   -0.07076   -0.00287    0.17157
 17 Pd    0.24848   -0.11245   -0.22093
 18 Au    0.18440    0.08791    0.58734
 19 Pd    0.13054   -0.12361    0.18434
 20 Pd    0.17101   -0.05114   -0.14126
 21 Pd   -0.05490   -0.33165    0.06887
 22 Pd   -0.19030    0.17071   -0.36448
 23 Pd   -0.14493   -0.01027   -0.24039
 24 Pd    0.02209    0.05348    0.14429
 25 Pd    0.14280    0.01247    0.33176
 26 Pd   -0.11738   -0.10792    0.11991
 27 Pd    0.00807    0.04217    0.15882
 28 Pd   -0.09127    0.00367   -0.41744
 29 Pd   -0.27538    0.23723   -0.35955
 30 Pd    0.22004    0.13743   -0.35909
 31 Au    0.01194    0.15370   -0.35026
 32 Pd    0.06734   -0.02571    0.01124
 33 Pd    0.37472   -0.07790   -0.19110
 34 Pd   -0.41478   -0.00552    0.11446
 35 Pd   -0.10269    0.08562    0.16872
 36 Au    0.04659    0.11422   -0.34145
 37 Pd   -0.34794   -0.18736    0.00924
 38 Pd    0.46066    0.14597   -0.30949
 39 Pd    0.06695   -0.04518   -0.14566
 40 Pd   -0.00167    0.05314   -0.16549
 41 Pd   -0.30739    0.16836    0.22241
 42 Au   -0.50008   -0.12656    0.90239
 43 Au    0.03443    0.26906    0.81390
 44 Au    0.01460   -0.02725    0.69500
 45 Pd    0.22838    0.09543   -0.01746
 46 Au    0.12447    0.02082    0.09806
 47 Pd   -0.10664    0.15590   -0.31258

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288917   -0.003992   10.047739    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063675    2.186227   10.027111    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.606807    4.036176   10.819312    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.814766    1.810102   10.765669    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259276    3.667649   11.611297    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.503699    1.471314   11.604492    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.933979    3.298979   12.461702    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162655    1.091125   12.450003    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712939    2.924211   13.287365    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881159    0.706190   13.298782    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403398    2.570112   14.092173    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.581695    0.387688   14.094538    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076992    2.198955   14.904527    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.309293    0.013039   14.877485    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771114    1.826279   15.743087    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.598260    3.985843   15.706835    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.478624    1.465476   16.572250    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305733    3.653163   16.533000    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.196919    1.108114   17.433213    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986719    3.285607   17.392914    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912429    0.727767   18.179740    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685024    2.898361   18.200754    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569076    0.383511   18.976805    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368800    2.564059   18.989214    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873467    4.402638   10.014429    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680724    6.597182   10.033176    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166741    8.417347   10.831377    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384100    6.233711   10.835269    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862131    8.062065   11.597029    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.048534    5.886776   11.602818    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.586042    7.709000   12.422250    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.770046    5.511982   12.423134    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287620    7.326246   13.278671    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.523171    5.122382   13.258437    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.932187    6.961824   14.108379    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168210    4.772293   14.113805    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.671103    6.607357   14.882175    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.836464    4.378554   14.917243    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.429359    6.244092   15.704757    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.185174    8.423621   15.721140    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.075905    5.868367   16.538544    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.840519    8.078535   16.577334    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.718843    5.483956   17.464718    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.567480    7.722164   17.455870    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.487160    5.127447   18.263366    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.303724    7.338360   18.192120    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.190926    4.765813   19.023059    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.963001    6.977966   18.981995    ( 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 23:38:31  -148.555378  -1.21
iter:   2 23:39:37  -187.139414  -1.10  -1.74
iter:   3 23:40:43  -142.880885  -1.66  -1.42
iter:   4 23:41:49  -138.454745  -2.08  -1.94
iter:   5 23:42:59  -137.863356  -2.82  -2.24
iter:   6 23:44:07  -137.930373  -2.73  -2.34
iter:   7 23:45:13  -137.432426  -3.31  -2.28
iter:   8 23:46:20  -137.316796  -3.28  -2.53
iter:   9 23:47:26  -137.293051c -3.84  -2.75
iter:  10 23:48:42  -137.297381c -4.04  -2.85
iter:  11 23:49:50  -137.283572c -4.60  -2.91
iter:  12 23:51:01  -137.288601c -4.57  -2.99
iter:  13 23:52:10  -137.286049c -4.61  -3.06
iter:  14 23:53:19  -137.277934c -4.56  -3.03
iter:  15 23:54:34  -137.278403c -5.04  -3.33
iter:  16 23:55:54  -137.280457c -5.34  -3.40
iter:  17 23:57:06  -137.277765c -5.36  -3.45
iter:  18 23:58:18  -137.279524c -5.29  -3.47
iter:  19 23:59:39  -137.277493c -5.66  -3.59
iter:  20 00:00:50  -137.277755c -5.85  -3.68
iter:  21 00:02:11  -137.277380c -6.14  -3.82
iter:  22 00:03:22  -137.277728c -6.13  -3.95
iter:  23 00:04:33  -137.276854c -6.42  -3.96
iter:  24 00:05:43  -137.277296c -6.80  -4.13c
iter:  25 00:06:55  -137.276896c -6.65  -4.14c
iter:  26 00:08:14  -137.277148c -7.07  -4.14c
iter:  27 00:09:56  -137.277041c -7.15  -4.27c
iter:  28 00:11:07  -137.277143c -7.38  -4.41c
iter:  29 00:12:18  -137.276918c -7.40c -4.47c

Converged after 29 iterations.

Dipole moment: (-162.947360, -0.652934, -0.043945) |e|*Ang

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

Kinetic:       -235.759538
Potential:      +36.855967
External:        +0.000000
XC:             +66.107724
Entropy (-ST):   -2.540006
Local:           -3.211068
--------------------------
Free energy:   -138.546920
Extrapolated:  -137.276918

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38561    1.57395
  0   355     -0.35206    1.45076
  0   356     -0.33818    1.39376
  0   357     -0.30184    1.23032

  1   354     -0.30459    1.24333
  1   355     -0.29399    1.19284
  1   356     -0.28601    1.15415
  1   357     -0.26849    1.06768


Fermi level: -0.25493

No gap

Forces in eV/Ang:
  0 Pd    0.06968   -0.01740    0.13997
  1 Pd   -0.03679   -0.08900    0.18885
  2 Pd    0.04122   -0.04182   -0.02678
  3 Au    0.05299   -0.02834   -0.15803
  4 Pd   -0.06628    0.01989   -0.21971
  5 Pd    0.00248    0.05335   -0.20961
  6 Au    0.00045    0.00695   -0.07053
  7 Pd   -0.01403    0.04507    0.00101
  8 Pd   -0.10537   -0.01383   -0.21836
  9 Pd   -0.01963    0.02525   -0.09064
 10 Pd    0.16778   -0.05168   -0.11078
 11 Au    0.02038   -0.03769   -0.06861
 12 Pd   -0.02521   -0.09408    0.04541
 13 Pd    0.04805    0.04044    0.06548
 14 Pd   -0.13504   -0.01290   -0.00986
 15 Au   -0.05899    0.24394    0.18783
 16 Pd    0.12197   -0.11824   -0.06537
 17 Pd    0.08190    0.00306    0.02608
 18 Au    0.12390    0.00619    0.24275
 19 Pd    0.01337   -0.07872    0.15942
 20 Pd   -0.01435    0.00946   -0.00947
 21 Pd   -0.03106   -0.01681    0.00227
 22 Pd   -0.16029    0.11150   -0.05257
 23 Pd   -0.07152    0.03299   -0.13206
 24 Pd    0.00441   -0.05365    0.12550
 25 Pd    0.13765    0.02637    0.05667
 26 Pd   -0.02454    0.01176    0.07040
 27 Pd    0.03136   -0.00888    0.00846
 28 Pd   -0.05511    0.05455   -0.17490
 29 Pd   -0.10981    0.05170   -0.18758
 30 Pd   -0.01967    0.06428    0.00054
 31 Au   -0.11360   -0.02321    0.09148
 32 Pd   -0.00231   -0.00584   -0.07258
 33 Pd    0.07652    0.00521   -0.04411
 34 Pd    0.02348   -0.06056   -0.06484
 35 Pd   -0.00447   -0.00083   -0.08108
 36 Au    0.01711   -0.04799    0.21206
 37 Pd    0.02881    0.04791    0.02974
 38 Pd   -0.12134    0.04246    0.10773
 39 Pd   -0.09556    0.08757    0.04698
 40 Pd    0.01735   -0.06071    0.00727
 41 Pd    0.08671   -0.07468   -0.10880
 42 Au    0.16518   -0.09369    0.25604
 43 Au    0.04680   -0.14052    0.21854
 44 Au   -0.10431    0.04326    0.09729
 45 Pd    0.07836   -0.00574   -0.05420
 46 Au    0.09256   -0.01131   -0.03042
 47 Pd   -0.14974    0.14829   -0.03351

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298266   -0.006690   10.072300    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.057246    2.173890   10.053428    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.614889    4.032420   10.816270    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.824755    1.802854   10.737972    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247828    3.670491   11.581422    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.507270    1.478363   11.574516    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.926772    3.299950   12.454373    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158174    1.094723   12.448626    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705123    2.921308   13.264464    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876348    0.704164   13.292415    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.426051    2.565186   14.078773    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.582827    0.387311   14.086340    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074310    2.188372   14.907506    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.319923    0.019998   14.877788    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.751852    1.823736   15.743321    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.593445    4.005201   15.722798    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491125    1.452051   16.567995    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319541    3.651453   16.531909    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.214305    1.110422   17.471410    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990619    3.274442   17.414315    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913933    0.727901   18.176085    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680507    2.890395   18.202270    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.547467    0.399243   18.964194    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358061    2.567602   18.969882    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874370    4.397548   10.031261    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698903    6.600392   10.045653    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.161818    8.416704   10.841532    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387794    6.233478   10.839131    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.854229    8.068302   11.569613    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.031079    5.896962   11.575027    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.587842    7.718783   12.415744    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.757416    5.512168   12.427074    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.288591    7.325114   13.270668    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.538679    5.121546   13.249952    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.927257    6.954874   14.103139    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165826    4.773765   14.107720    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.673890    6.604018   14.899913    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.833358    4.380546   14.920775    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.424061    6.251563   15.711280    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175590    8.432699   15.723789    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.077836    5.862473   16.536339    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.844705    8.073167   16.569096    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.728378    5.471045   17.510180    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.573403    7.711192   17.495473    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.475629    5.131841   18.287081    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.316764    7.339456   18.185671    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.203671    4.764914   19.021411    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.944115    6.997589   18.972488    ( 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 00:14:00  -142.006526  -1.86
iter:   2 00:15:11  -168.906616  -1.38  -1.92
iter:   3 00:16:22  -140.521531  -1.95  -1.54
iter:   4 00:17:33  -137.723833  -2.44  -2.10
iter:   5 00:18:44  -137.484837  -3.23  -2.59
iter:   6 00:19:57  -137.431707c -3.53  -2.73
iter:   7 00:21:27  -137.420578c -3.93  -2.82
iter:   8 00:22:37  -137.393727c -4.55  -2.85
iter:   9 00:24:04  -137.386486c -4.18  -3.04
iter:  10 00:25:14  -137.382934c -4.67  -3.21
iter:  11 00:26:23  -137.383913c -5.27  -3.32
iter:  12 00:27:36  -137.381832c -5.28  -3.35
iter:  13 00:28:55  -137.387725c -5.30  -3.42
iter:  14 00:30:05  -137.381595c -5.13  -3.35
iter:  15 00:31:14  -137.381551c -5.83  -3.55
iter:  16 00:32:24  -137.381166c -6.11  -3.71
iter:  17 00:33:39  -137.381496c -6.15  -3.68
iter:  18 00:34:51  -137.380998c -6.01  -3.85
iter:  19 00:36:03  -137.382122c -5.91  -3.97
iter:  20 00:37:15  -137.381086c -6.62  -3.94
iter:  21 00:38:30  -137.381272c -6.99  -4.20c
iter:  22 00:39:42  -137.381162c -7.03  -4.35c
iter:  23 00:40:52  -137.381414c -7.12  -4.44c
iter:  24 00:42:05  -137.381295c -7.43c -4.43c

Converged after 24 iterations.

Dipole moment: (-162.334349, -0.932148, -0.043611) |e|*Ang

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

Kinetic:       -238.254036
Potential:      +38.816488
External:        +0.000000
XC:             +66.554084
Entropy (-ST):   -2.534385
Local:           -3.230639
--------------------------
Free energy:   -138.648487
Extrapolated:  -137.381295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39292    1.57163
  0   355     -0.35774    1.44145
  0   356     -0.34682    1.39642
  0   357     -0.30904    1.22650

  1   354     -0.31347    1.24742
  1   355     -0.30186    1.19219
  1   356     -0.29188    1.14370
  1   357     -0.27427    1.05659


Fermi level: -0.26294

No gap

Forces in eV/Ang:
  0 Pd    0.05267   -0.01094   -0.04126
  1 Pd   -0.00423   -0.06080    0.03592
  2 Pd   -0.03865    0.00777   -0.05229
  3 Au   -0.00663    0.00659   -0.11805
  4 Pd    0.01785    0.01185   -0.16072
  5 Pd   -0.03376    0.01877   -0.11704
  6 Au    0.00340    0.02322    0.03539
  7 Pd    0.00882    0.04490    0.08158
  8 Pd   -0.01326    0.00629   -0.04454
  9 Pd    0.03267    0.04294   -0.08985
 10 Pd   -0.06770    0.03083   -0.04337
 11 Au    0.01731   -0.01933   -0.09502
 12 Pd    0.01072    0.00447    0.04122
 13 Pd   -0.04966   -0.04013    0.12244
 14 Pd    0.05155    0.03866   -0.07349
 15 Au    0.01417   -0.00394    0.01660
 16 Pd    0.09001   -0.03780   -0.14802
 17 Pd   -0.01606    0.01215    0.01217
 18 Au   -0.02253   -0.03199    0.14070
 19 Pd    0.02226    0.00771    0.08974
 20 Pd   -0.01144    0.01267    0.02549
 21 Pd   -0.00730    0.01951   -0.02394
 22 Pd   -0.09040    0.04460    0.00005
 23 Pd   -0.04629    0.04757   -0.06850
 24 Pd    0.01683   -0.04118    0.04730
 25 Pd    0.08448   -0.01726    0.01468
 26 Pd    0.01852    0.04279   -0.01011
 27 Pd   -0.00101   -0.02038   -0.06974
 28 Pd    0.00091    0.00001   -0.07840
 29 Pd   -0.00293   -0.02776   -0.11455
 30 Pd   -0.11018   -0.02105    0.17260
 31 Au   -0.02339    0.05257    0.12304
 32 Pd   -0.02223    0.00795    0.02059
 33 Pd   -0.07873   -0.00969    0.04637
 34 Pd    0.05015    0.00297   -0.08433
 35 Pd    0.02313   -0.01454   -0.09139
 36 Au    0.01191    0.01502    0.10980
 37 Pd    0.04643    0.01087    0.05215
 38 Pd   -0.09052    0.00138    0.09376
 39 Pd   -0.02656   -0.00632    0.00574
 40 Pd    0.06397   -0.04680   -0.00284
 41 Pd    0.09799   -0.09991   -0.12192
 42 Au    0.01574   -0.00885    0.15403
 43 Au    0.01827   -0.02308    0.11849
 44 Au    0.04843    0.00429    0.08761
 45 Pd   -0.00829   -0.05350   -0.01462
 46 Au    0.01164   -0.01100   -0.02744
 47 Pd   -0.06191    0.08956    0.00257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.311200   -0.009948   10.081979    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.052472    2.157947   10.073447    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.614611    4.032395   10.807044    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.830450    1.798376   10.702412    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243172    3.673877   11.541051    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.505602    1.484928   11.539976    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.920111    3.303970   12.456686    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155905    1.102285   12.459420    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701774    2.920211   13.248326    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.877664    0.707059   13.278136    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.428193    2.568055   14.065709    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.585309    0.386326   14.068139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074784    2.184253   14.913882    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.320107    0.018431   14.892464    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.748668    1.827789   15.733142    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.594371    4.009016   15.729724    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509608    1.440248   16.545564    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325855    3.651392   16.531071    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.220652    1.107543   17.515634    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997008    3.269303   17.439309    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914579    0.729359   18.176855    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676819    2.886442   18.200048    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.522220    0.414760   18.954888    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.344817    2.576240   18.948463    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877520    4.389585   10.047425    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.721236    6.599391   10.056784    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.161202    8.421764   10.845815    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389404    6.230731   10.831997    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849873    8.071179   11.541296    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.019994    5.899765   11.541690    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.574310    7.721430   12.435121    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.748279    5.521634   12.443870    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286362    7.325538   13.270219    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.537616    5.118951   13.251164    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.928461    6.952102   14.089242    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167199    4.773095   14.092912    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.677400    6.605866   14.921094    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.835490    4.381245   14.930286    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.412602    6.256602   15.725264    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167904    8.435442   15.724428    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088283    5.853299   16.533288    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.858278    8.057405   16.549259    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.730178    5.462601   17.562795    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.579174    7.705375   17.539229    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.477777    5.134218   18.317813    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.323696    7.332875   18.180372    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.212437    4.763061   19.017512    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.925197    7.021468   18.965483    ( 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 00:43:58  -138.939405  -1.98
iter:   2 00:45:06  -143.038462  -2.02  -2.14
iter:   3 00:46:15  -138.860891  -2.38  -1.95
iter:   4 00:47:26  -137.521357  -3.18  -2.23
iter:   5 00:48:38  -137.471509  -3.64  -2.83
iter:   6 00:49:47  -137.455601c -4.10  -2.90
iter:   7 00:50:55  -137.448194c -4.48  -3.07
iter:   8 00:52:03  -137.447716c -4.45  -3.17
iter:   9 00:53:26  -137.444725c -4.87  -3.27
iter:  10 00:54:57  -137.444801c -5.20  -3.34
iter:  11 00:56:09  -137.443672c -5.16  -3.48
iter:  12 00:57:20  -137.443728c -5.42  -3.67
iter:  13 00:58:30  -137.443798c -5.89  -3.70
iter:  14 00:59:39  -137.443425c -5.96  -3.84
iter:  15 01:00:49  -137.443541c -5.99  -3.93
iter:  16 01:02:00  -137.443242c -6.34  -4.05c
iter:  17 01:03:10  -137.443681c -6.54  -4.09c
iter:  18 01:04:19  -137.443325c -6.75  -4.13c
iter:  19 01:05:37  -137.443406c -7.07  -4.26c
iter:  20 01:06:51  -137.443274c -6.90  -4.31c
iter:  21 01:08:05  -137.443417c -7.21  -4.40c
iter:  22 01:09:21  -137.443256c -7.32  -4.55c
iter:  23 01:10:33  -137.443447c -7.55c -4.62c

Converged after 23 iterations.

Dipole moment: (-161.751021, -0.860827, -0.044010) |e|*Ang

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

Kinetic:       -241.562619
Potential:      +41.441301
External:        +0.000000
XC:             +67.164532
Entropy (-ST):   -2.522783
Local:           -3.225269
--------------------------
Free energy:   -138.704838
Extrapolated:  -137.443447

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40373    1.57288
  0   355     -0.36535    1.42998
  0   356     -0.35600    1.39112
  0   357     -0.31900    1.22426

  1   354     -0.32280    1.24222
  1   355     -0.31261    1.19372
  1   356     -0.29993    1.13203
  1   357     -0.28285    1.04737


Fermi level: -0.27337

No gap

Forces in eV/Ang:
  0 Pd   -0.00055   -0.03779   -0.02879
  1 Pd    0.04486   -0.00681   -0.06188
  2 Pd   -0.08233    0.03327   -0.01668
  3 Au   -0.03030    0.02985   -0.04103
  4 Pd    0.02857    0.00354   -0.02815
  5 Pd   -0.01782   -0.02052   -0.02368
  6 Au    0.04777    0.02061    0.05126
  7 Pd   -0.03765   -0.02075    0.09365
  8 Pd   -0.00280    0.02303   -0.00031
  9 Pd    0.03948    0.04355   -0.03325
 10 Pd   -0.09614    0.04280   -0.02619
 11 Au   -0.02568    0.01919   -0.07364
 12 Pd   -0.00401    0.03948    0.06907
 13 Pd   -0.04741   -0.01844    0.10015
 14 Pd    0.11776   -0.02131   -0.04857
 15 Au    0.02824   -0.05974   -0.00148
 16 Pd    0.00376   -0.00979   -0.06658
 17 Pd   -0.02708    0.00666   -0.03020
 18 Au   -0.06087   -0.01265    0.00728
 19 Pd   -0.01179    0.01713   -0.01398
 20 Pd   -0.01066    0.00776   -0.04456
 21 Pd    0.03636    0.04798   -0.06131
 22 Pd    0.02032   -0.01859   -0.03128
 23 Pd   -0.03054    0.00472   -0.00951
 24 Pd    0.02890   -0.00723    0.01493
 25 Pd    0.00861   -0.03015    0.02570
 26 Pd    0.03090    0.01507   -0.03319
 27 Pd   -0.03594    0.01595   -0.01225
 28 Pd    0.03193   -0.02451   -0.01914
 29 Pd    0.06498   -0.04359   -0.01432
 30 Pd   -0.00696   -0.02237    0.07270
 31 Au    0.01658    0.01093    0.02758
 32 Pd   -0.04041   -0.00387    0.04325
 33 Pd   -0.08640    0.00518    0.02795
 34 Pd    0.00169    0.04011   -0.04636
 35 Pd   -0.01766    0.01944   -0.01837
 36 Au   -0.00816   -0.01937    0.09548
 37 Pd    0.04977    0.00216    0.05245
 38 Pd    0.01621   -0.06942    0.02988
 39 Pd    0.06280   -0.03998   -0.01301
 40 Pd    0.02682   -0.00660   -0.03672
 41 Pd    0.02755   -0.00503   -0.03349
 42 Au   -0.00610    0.04798    0.04669
 43 Au   -0.05126    0.04016    0.04973
 44 Au    0.04509    0.00302    0.02702
 45 Pd   -0.05121   -0.05445    0.01185
 46 Au   -0.00988   -0.00314   -0.00508
 47 Pd    0.02652    0.01230    0.01488

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314747   -0.015554   10.084162    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.056146    2.152520   10.073529    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605847    4.035775   10.803052    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.829311    1.800141   10.687206    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243991    3.675325   11.526198    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.503735    1.484654   11.526561    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.923828    3.307280   12.461986    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150191    1.101563   12.472333    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699418    2.922377   13.241662    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881896    0.712586   13.270658    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.420734    2.572830   14.058112    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.582760    0.388379   14.054873    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073873    2.186560   14.923913    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.316124    0.017139   14.907190    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.759246    1.825347   15.725654    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.597064    4.005947   15.733597    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515154    1.434832   16.533162    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325884    3.651937   16.527128    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.217211    1.105937   17.529886    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997178    3.268657   17.445169    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913570    0.730577   18.170894    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679931    2.890428   18.192431    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.517067    0.417601   18.947504    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.337181    2.578770   18.940656    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881699    4.386551   10.054690    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.728900    6.596114   10.063746    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.164059    8.424306   10.844178    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385899    6.232216   10.830052    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851741    8.069732   11.529873    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.023250    5.896585   11.530010    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.571650    7.720800   12.445939    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.746642    5.524376   12.450648    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281213    7.324932   13.274007    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.529503    5.119075   13.253318    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.928125    6.955352   14.080455    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.164848    4.775613   14.087250    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.677413    6.603115   14.939369    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.841503    4.382053   14.938798    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.411715    6.250132   15.732352    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172692    8.432610   15.723466    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093505    5.850014   16.527986    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.864593    8.053368   16.540569    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.731631    5.464931   17.584342    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.574810    7.707332   17.558787    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.481542    5.135755   18.329785    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.320724    7.325355   18.179866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.214806    4.762223   19.015961    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.922218    7.030075   18.964656    ( 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 01:12:17  -137.765560  -2.60
iter:   2 01:13:28  -139.535068  -2.67  -2.50
iter:   3 01:14:39  -137.703733  -2.99  -2.14
iter:   4 01:15:51  -137.479841  -3.76  -2.58
iter:   5 01:17:02  -137.470906c -4.24  -3.15
iter:   6 01:18:13  -137.471135c -4.86  -3.20
iter:   7 01:19:25  -137.466077c -4.91  -3.31
iter:   8 01:20:36  -137.465473c -5.12  -3.51
iter:   9 01:21:48  -137.466298c -5.55  -3.63
iter:  10 01:23:03  -137.465191c -5.72  -3.70
iter:  11 01:24:15  -137.465104c -5.90  -3.60
iter:  12 01:25:27  -137.465684c -5.77  -3.89
iter:  13 01:26:40  -137.464978c -6.43  -3.94
iter:  14 01:27:52  -137.465110c -6.68  -4.09c
iter:  15 01:29:05  -137.465116c -6.66  -4.18c
iter:  16 01:30:17  -137.464715c -6.75  -4.25c
iter:  17 01:31:30  -137.464904c -7.07  -4.31c
iter:  18 01:32:42  -137.464946c -7.47c -4.47c

Converged after 18 iterations.

Dipole moment: (-161.567906, -0.524669, -0.041445) |e|*Ang

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

Kinetic:       -243.139032
Potential:      +42.739731
External:        +0.000000
XC:             +67.408632
Entropy (-ST):   -2.517695
Local:           -3.215430
--------------------------
Free energy:   -138.723794
Extrapolated:  -137.464946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40949    1.57328
  0   355     -0.37046    1.42781
  0   356     -0.36079    1.38752
  0   357     -0.32496    1.22575

  1   354     -0.32792    1.23978
  1   355     -0.31901    1.19737
  1   356     -0.30435    1.12603
  1   357     -0.28757    1.04276


Fermi level: -0.27901

No gap

Forces in eV/Ang:
  0 Pd   -0.00303   -0.01691   -0.01476
  1 Pd    0.01927    0.00071   -0.02959
  2 Pd   -0.02560    0.01201   -0.00486
  3 Au   -0.01024   -0.00325   -0.00807
  4 Pd    0.01977   -0.00837    0.00703
  5 Pd    0.00373   -0.01235   -0.02266
  6 Au   -0.01812   -0.02484    0.04297
  7 Pd   -0.00748   -0.00072    0.04031
  8 Pd    0.00913    0.02284   -0.00691
  9 Pd   -0.01810    0.02331   -0.02863
 10 Pd   -0.04579    0.03053   -0.04065
 11 Au    0.00760   -0.01938   -0.04287
 12 Pd    0.00692    0.01391    0.04012
 13 Pd   -0.01383   -0.02113    0.07214
 14 Pd    0.05733   -0.02210   -0.02623
 15 Au    0.01529   -0.03552   -0.00120
 16 Pd   -0.01567    0.00029   -0.02947
 17 Pd   -0.01572   -0.00526   -0.01609
 18 Au   -0.02563   -0.01416   -0.02723
 19 Pd    0.00350    0.00479   -0.03697
 20 Pd   -0.00764    0.00406   -0.05511
 21 Pd    0.01721    0.01730   -0.04037
 22 Pd    0.00774    0.00348   -0.00053
 23 Pd   -0.02214   -0.01445    0.01758
 24 Pd    0.00961    0.01540   -0.02627
 25 Pd   -0.01935   -0.01247   -0.00614
 26 Pd    0.01131   -0.01081   -0.00317
 27 Pd    0.01030    0.00858    0.01564
 28 Pd    0.02566   -0.01566   -0.02664
 29 Pd    0.02463   -0.01585    0.00269
 30 Pd    0.00753   -0.01810    0.06109
 31 Au    0.02542    0.03294    0.03818
 32 Pd   -0.01369    0.00475    0.01968
 33 Pd   -0.04923    0.01112    0.00785
 34 Pd   -0.01023    0.02600   -0.03540
 35 Pd   -0.00768    0.01047   -0.02880
 36 Au   -0.00583   -0.00196    0.03070
 37 Pd    0.02489   -0.00272    0.04626
 38 Pd    0.02150   -0.03525    0.02165
 39 Pd    0.02896   -0.01443   -0.01315
 40 Pd    0.02663    0.01263   -0.01798
 41 Pd   -0.01457    0.01546   -0.00627
 42 Au   -0.02206    0.03247    0.01466
 43 Au   -0.02049    0.02088    0.02398
 44 Au    0.02273    0.00879    0.00466
 45 Pd   -0.02140   -0.01829    0.00200
 46 Au   -0.00248   -0.00259   -0.00291
 47 Pd    0.01621    0.01283    0.01237

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317413   -0.021105   10.085418    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.059965    2.148238   10.072506    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598786    4.038646   10.799739    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.828396    1.799367   10.675067    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246322    3.674946   11.515953    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.503780    1.483597   11.512169    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.921291    3.304613   12.470694    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146214    1.102155   12.484865    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698713    2.926826   13.234090    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880064    0.718975   13.260952    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.412533    2.579486   14.045822    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.583458    0.385474   14.040285    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074425    2.188341   14.935581    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.313152    0.013563   14.926705    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770990    1.820613   15.717549    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.600121    4.001645   15.737511    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517289    1.430483   16.521198    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324926    3.651156   16.522898    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.213702    1.102864   17.537283    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998565    3.267737   17.444920    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911892    0.731910   18.158857    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683395    2.894127   18.182492    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.512500    0.421934   18.942913    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.328485    2.578217   18.937340    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885244    4.386888   10.055776    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.731887    6.593001   10.067158    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166623    8.423776   10.844334    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386864    6.234021   10.831836    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855790    8.067380   11.516334    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.026307    5.893738   11.521016    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.571042    7.718595   12.461511    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.748334    5.531573   12.461764    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.276769    7.325443   13.277881    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.519221    5.120869   13.254793    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.926184    6.960106   14.069343    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.162539    4.778424   14.078261    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.676908    6.601319   14.955489    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.848267    4.382378   14.951067    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.413233    6.242592   15.740808    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177848    8.430319   15.721336    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.101001    5.849604   16.522577    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.866188    8.052677   16.533681    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.730164    5.469526   17.602815    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.570618    7.709735   17.576956    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485680    5.138561   18.339145    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.317604    7.318916   18.178943    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.217200    4.761208   19.014315    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.920578    7.039240   18.965263    ( 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 01:34:27  -137.695414  -2.59
iter:   2 01:35:38  -140.340496  -2.67  -2.56
iter:   3 01:36:50  -137.583684  -3.04  -2.06
iter:   4 01:38:01  -137.483983  -3.80  -2.76
iter:   5 01:39:13  -137.477040c -4.38  -3.19
iter:   6 01:40:24  -137.475933c -4.86  -3.27
iter:   7 01:41:36  -137.473829c -4.80  -3.39
iter:   8 01:42:47  -137.474000c -5.30  -3.51
iter:   9 01:44:00  -137.473351c -5.55  -3.68
iter:  10 01:45:12  -137.474413c -5.55  -3.71
iter:  11 01:46:35  -137.473616c -5.99  -3.85
iter:  12 01:47:49  -137.473576c -6.25  -4.02c
iter:  13 01:49:03  -137.473458c -6.36  -4.12c
iter:  14 01:50:16  -137.473329c -6.53  -4.28c
iter:  15 01:51:28  -137.473403c -6.88  -4.40c
iter:  16 01:52:39  -137.473190c -7.14  -4.41c
iter:  17 01:53:51  -137.473359c -7.41c -4.41c

Converged after 17 iterations.

Dipole moment: (-161.301007, 0.014036, -0.038935) |e|*Ang

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

Kinetic:       -243.697844
Potential:      +43.147722
External:        +0.000000
XC:             +67.541297
Entropy (-ST):   -2.512979
Local:           -3.208044
--------------------------
Free energy:   -138.729848
Extrapolated:  -137.473359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41318    1.57323
  0   355     -0.37346    1.42494
  0   356     -0.36379    1.38456
  0   357     -0.32892    1.22698

  1   354     -0.33162    1.23977
  1   355     -0.32354    1.20135
  1   356     -0.30672    1.11944
  1   357     -0.29044    1.03861


Fermi level: -0.28271

No gap

Forces in eV/Ang:
  0 Pd   -0.00747   -0.00229    0.02880
  1 Pd    0.00578    0.00978    0.00717
  2 Pd    0.02668   -0.00346    0.01399
  3 Au    0.00579   -0.00440    0.01055
  4 Pd   -0.01597   -0.00014    0.02986
  5 Pd    0.00233   -0.00995    0.00709
  6 Au    0.01417    0.01933   -0.01319
  7 Pd   -0.00725   -0.02168   -0.03052
  8 Pd   -0.00070   -0.00675    0.01815
  9 Pd    0.00088   -0.01164    0.01761
 10 Pd    0.00376   -0.01741    0.01903
 11 Au   -0.00149    0.00526   -0.01214
 12 Pd   -0.00190   -0.00513   -0.01144
 13 Pd    0.01450   -0.00402   -0.01343
 14 Pd    0.00065   -0.00458   -0.02454
 15 Au    0.01161   -0.00578   -0.02575
 16 Pd   -0.02972    0.02111    0.03376
 17 Pd   -0.00652   -0.00981    0.01279
 18 Au   -0.01693    0.00360   -0.02695
 19 Pd    0.00407    0.00421   -0.03326
 20 Pd    0.00302   -0.00021   -0.03070
 21 Pd   -0.01244   -0.00150   -0.01162
 22 Pd    0.00580    0.00678   -0.00197
 23 Pd    0.01645   -0.01949    0.00540
 24 Pd   -0.00779    0.01472    0.01544
 25 Pd   -0.02503    0.00480    0.00834
 26 Pd   -0.00576   -0.01829    0.00336
 27 Pd    0.00323   -0.00733    0.03393
 28 Pd    0.01153    0.00539   -0.00547
 29 Pd    0.01936   -0.00388    0.02582
 30 Pd    0.03500    0.00209   -0.04366
 31 Au   -0.01856   -0.02534   -0.02158
 32 Pd   -0.00112    0.00816    0.01054
 33 Pd    0.01163    0.01180    0.00050
 34 Pd   -0.00009    0.00613    0.00727
 35 Pd    0.00461   -0.00026    0.02100
 36 Au    0.00064    0.00125    0.01172
 37 Pd   -0.00466   -0.00868   -0.03170
 38 Pd    0.01602   -0.00129   -0.02539
 39 Pd   -0.00530   -0.00521   -0.02092
 40 Pd   -0.01751    0.01668    0.01152
 41 Pd   -0.01719    0.02561    0.02689
 42 Au   -0.00374    0.01666   -0.00193
 43 Au   -0.01029   -0.00133    0.00569
 44 Au   -0.01464    0.00274   -0.00350
 45 Pd    0.01074    0.02271    0.00763
 46 Au    0.00651   -0.00484   -0.01584
 47 Pd    0.00322   -0.00883    0.00185

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.315821   -0.020484   10.086014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.060420    2.150402   10.071554    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601330    4.038106   10.801531    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.828333    1.799404   10.679571    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245627    3.674623   11.521830    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.503899    1.482464   11.516196    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.922802    3.305726   12.469197    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146560    1.100328   12.481015    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699026    2.926206   13.237235    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880040    0.717684   13.263510    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.412707    2.577655   14.048957    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.583509    0.385625   14.041514    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074415    2.188142   14.933445    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.314097    0.013153   14.923955    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770737    1.820611   15.716664    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.600761    4.001213   15.734689    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513731    1.433356   16.525614    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323663    3.650523   16.524534    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.211936    1.103265   17.531137    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998458    3.268707   17.440478    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912046    0.731764   18.157498    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682375    2.894198   18.182423    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.514904    0.421121   18.944405    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.331347    2.576220   18.939797    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884094    4.388569   10.055280    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.728046    6.593628   10.066202    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166146    8.422162   10.844211    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387232    6.233332   10.834468    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856847    8.067699   11.519048    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.028467    5.893199   11.526125    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.574032    7.718374   12.456964    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.747626    5.528905   12.459063    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.277190    7.326154   13.278532    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.520260    5.121869   13.255008    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.926707    6.960482   14.071288    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.163270    4.778027   14.080942    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.676760    6.601664   14.953680    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.847574    4.381709   14.947314    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.414565    6.242744   15.737795    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177348    8.429899   15.719885    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.098755    5.851526   16.524302    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.864095    8.055393   16.537170    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.729836    5.471203   17.597038    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.569951    7.709683   17.572399    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.484457    5.138404   18.335630    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.317991    7.321476   18.179929    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.216734    4.760988   19.013339    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.922237    7.036330   18.966175    ( 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 01:55:45  -137.492914  -3.60
iter:   2 01:56:57  -137.709492  -3.74  -3.04
iter:   3 01:58:15  -137.490187c -4.02  -2.57
iter:   4 01:59:28  -137.474299c -4.93  -3.07
iter:   5 02:00:41  -137.473996c -5.54  -3.62
iter:   6 02:01:54  -137.474098c -5.73  -3.80
iter:   7 02:03:06  -137.474242c -5.97  -3.94
iter:   8 02:04:18  -137.474363c -6.25  -4.05c
iter:   9 02:05:29  -137.473809c -6.34  -4.15c
iter:  10 02:06:42  -137.474494c -6.69  -4.05c
iter:  11 02:07:54  -137.474147c -6.81  -4.22c
iter:  12 02:09:09  -137.474105c -7.09  -4.45c
iter:  13 02:10:21  -137.474128c -7.44c -4.57c

Converged after 13 iterations.

Dipole moment: (-161.390176, 0.035009, -0.039977) |e|*Ang

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

Kinetic:       -242.647958
Potential:      +42.265196
External:        +0.000000
XC:             +67.404813
Entropy (-ST):   -2.515031
Local:           -3.238663
--------------------------
Free energy:   -138.731644
Extrapolated:  -137.474128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41104    1.57365
  0   355     -0.37153    1.42631
  0   356     -0.36146    1.38425
  0   357     -0.32667    1.22704

  1   354     -0.32970    1.24139
  1   355     -0.32121    1.20100
  1   356     -0.30485    1.12137
  1   357     -0.28825    1.03895


Fermi level: -0.28045

No gap

Forces in eV/Ang:
  0 Pd    0.00594   -0.00471    0.01190
  1 Pd    0.00433   -0.00037    0.01371
  2 Pd    0.00576   -0.00001   -0.00027
  3 Au   -0.00053    0.00075   -0.00203
  4 Pd   -0.00119   -0.00490    0.00830
  5 Pd   -0.00113    0.00311   -0.01083
  6 Au   -0.00769   -0.01045   -0.00531
  7 Pd    0.00372    0.00818    0.00068
  8 Pd    0.00106    0.00405   -0.00656
  9 Pd   -0.00518    0.00246   -0.01088
 10 Pd    0.00776   -0.01000   -0.00007
 11 Au    0.01457   -0.01349   -0.00803
 12 Pd   -0.00530    0.00182   -0.00893
 13 Pd   -0.01359   -0.00044    0.00991
 14 Pd    0.00559   -0.00038   -0.01669
 15 Au    0.00252    0.00601   -0.00630
 16 Pd   -0.01057   -0.00350   -0.00369
 17 Pd   -0.00256    0.00048    0.00284
 18 Au   -0.00034   -0.00328   -0.01081
 19 Pd    0.00875    0.00082   -0.01676
 20 Pd   -0.00898    0.00447   -0.02472
 21 Pd   -0.00773    0.01353   -0.01454
 22 Pd   -0.00796    0.01061   -0.00419
 23 Pd    0.00124   -0.00088    0.00093
 24 Pd    0.00003    0.00142    0.00108
 25 Pd   -0.00431   -0.00490    0.01011
 26 Pd    0.00337   -0.00611   -0.00219
 27 Pd    0.00294   -0.00650    0.01262
 28 Pd    0.00493   -0.00057   -0.01296
 29 Pd    0.00012    0.00259    0.00284
 30 Pd   -0.00245   -0.01260    0.00886
 31 Au    0.00795    0.00420    0.00569
 32 Pd    0.00059    0.00363    0.00559
 33 Pd   -0.01119    0.00592    0.00513
 34 Pd    0.01349    0.00197   -0.00125
 35 Pd    0.00185   -0.00667    0.00749
 36 Au   -0.00826    0.00649    0.00560
 37 Pd    0.00272    0.00687    0.00191
 38 Pd    0.00233   -0.00633    0.00649
 39 Pd    0.00005   -0.00383   -0.00447
 40 Pd    0.00218    0.00351   -0.00073
 41 Pd    0.00057    0.00602   -0.00522
 42 Au    0.00014   -0.00075    0.00541
 43 Au    0.00119   -0.00238    0.01190
 44 Au   -0.00663   -0.00130    0.00442
 45 Pd   -0.00439    0.00908    0.00673
 46 Au    0.00464   -0.00367   -0.01291
 47 Pd   -0.00524    0.00486    0.00228

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    38.336    38.336   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    156.909   156.909   1.3% ||
Hamiltonian:                                23.242     0.116   0.0% |
 Atomic:                                     4.944     3.449   0.0% |
  XC Correction:                             1.495     1.495   0.0% |
 Calculate atomic Hamiltonians:             12.533    12.533   0.1% |
 Communicate:                                0.018     0.018   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 5.571     5.571   0.0% |
LCAO initialization:                       134.899     0.375   0.0% |
 LCAO eigensolver:                           6.921     0.002   0.0% |
  Calculate projections:                     0.047     0.047   0.0% |
  DenseAtomicCorrection:                     0.053     0.053   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           0.650     0.650   0.0% |
  Potential matrix:                          6.084     6.084   0.1% |
  Sum over cells:                            0.071     0.071   0.0% |
 LCAO to grid:                             126.154   126.154   1.1% |
 Set positions (LCAO WFS):                   1.449     0.323   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.783     0.783   0.0% |
  ST tci:                                    0.270     0.270   0.0% |
  mktci:                                     0.071     0.071   0.0% |
PWDescriptor:                                0.564     0.564   0.0% |
Redistribute:                                0.050     0.050   0.0% |
SCF-cycle:                               11319.357   636.331   5.4% |-|
 Davidson:                                9206.133  1748.242  14.9% |-----|
  Apply H:                                 970.717   952.652   8.1% |--|
   HMM T:                                   18.066    18.066   0.2% |
  Subspace diag:                          1590.126     0.045   0.0% |
   calc_h_matrix:                         1184.638   239.997   2.0% ||
    Apply H:                               944.642   925.990   7.9% |--|
     HMM T:                                 18.651    18.651   0.2% |
   diagonalize:                             35.958    35.958   0.3% |
   rotate_psi:                             369.484   369.484   3.2% ||
  calc. matrices:                         3394.547  1499.991  12.8% |----|
   Apply H:                               1894.556  1858.432  15.8% |-----|
    HMM T:                                  36.124    36.124   0.3% |
  diagonalize:                             799.508   799.508   6.8% |--|
  rotate_psi:                              702.993   702.993   6.0% |-|
 Density:                                  944.676     0.009   0.0% |
  Atomic density matrices:                   7.306     7.306   0.1% |
  Mix:                                     352.051   352.051   3.0% ||
  Multipole moments:                         0.146     0.146   0.0% |
  Pseudo density:                          585.163   585.154   5.0% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              499.920     2.634   0.0% |
  Atomic:                                   93.745    61.347   0.5% |
   XC Correction:                           32.398    32.398   0.3% |
  Calculate atomic Hamiltonians:           275.912   275.912   2.4% ||
  Communicate:                               1.403     1.403   0.0% |
  Poisson:                                   1.382     1.382   0.0% |
  XC 3D grid:                              124.843   124.843   1.1% |
 Orthonormalize:                            32.298     0.004   0.0% |
  calc_s_matrix:                             5.176     5.176   0.0% |
  inverse-cholesky:                          0.565     0.565   0.0% |
  projections:                              18.131    18.131   0.2% |
  rotate_psi_s:                              8.422     8.422   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      54.198    54.198   0.5% |
-------------------------------------------------------------------
Total:                                             11727.555 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 02:10:43 2023
