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

User:   lacmarco@node060.cluster
Date:   Wed Mar 22 22:02:28 2023
Arch:   x86_64
Pid:    47700
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10760468.648328

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.70 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             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Au             
              Pd      Au     Pd                   
        Au             Au             Pd          
                PAu    Pd       Au                
          Au                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 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 Pd     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 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    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 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 Au    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 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 22:06:06  -179.083796
iter:   2 22:07:06  -174.756943  -1.23  -1.20
iter:   3 22:08:04  -170.035836  -1.64  -1.24
iter:   4 22:09:03  -165.280932  -1.42  -1.25
iter:   5 22:10:01  -152.653722  -0.88  -1.30
iter:   6 22:10:59  -148.544007  -1.08  -1.52
iter:   7 22:11:57  -142.800303  -1.95  -1.76
iter:   8 22:13:11  -139.700470  -2.06  -1.82
iter:   9 22:14:32  -138.289818  -2.04  -1.92
iter:  10 22:15:53  -139.342729  -2.53  -2.05
iter:  11 22:17:14  -138.189441  -2.75  -2.05
iter:  12 22:18:35  -138.058958  -3.45  -2.16
iter:  13 22:19:56  -137.849391c -2.92  -2.22
iter:  14 22:21:19  -137.775346c -3.41  -2.49
iter:  15 22:22:41  -137.761185c -3.72  -2.67
iter:  16 22:24:03  -137.755851c -3.95  -2.75
iter:  17 22:25:24  -137.719933c -4.00  -2.83
iter:  18 22:26:47  -137.718123c -4.27  -3.08
iter:  19 22:28:09  -137.716924c -4.49  -3.10
iter:  20 22:29:25  -137.715593c -5.10  -3.26
iter:  21 22:30:49  -137.713739c -5.34  -3.34
iter:  22 22:32:11  -137.720010c -5.20  -3.41
iter:  23 22:33:23  -137.713996c -5.30  -3.33
iter:  24 22:34:41  -137.714142c -5.82  -3.57
iter:  25 22:35:59  -137.714217c -5.96  -3.64
iter:  26 22:37:17  -137.713348c -5.96  -3.68
iter:  27 22:38:35  -137.712791c -6.15  -3.90
iter:  28 22:39:53  -137.713935c -6.61  -4.02c
iter:  29 22:41:10  -137.712833c -6.59  -3.92
iter:  30 22:42:28  -137.713095c -6.60  -4.15c
iter:  31 22:43:46  -137.713021c -6.92  -4.24c
iter:  32 22:45:03  -137.713000c -7.00  -4.33c
iter:  33 22:46:21  -137.712993c -7.42c -4.45c

Converged after 33 iterations.

Dipole moment: (-157.653653, -0.644217, 0.038210) |e|*Ang

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

Kinetic:       -233.240796
Potential:      +33.021277
External:        +0.000000
XC:             +66.992165
Entropy (-ST):   -2.566969
Local:           -3.202154
--------------------------
Free energy:   -138.996477
Extrapolated:  -137.712993

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39979    1.52677
  0   355     -0.38312    1.46393
  0   356     -0.37626    1.43658
  0   357     -0.32696    1.21794

  1   354     -0.32004    1.18472
  1   355     -0.31492    1.15991
  1   356     -0.29879    1.08047
  1   357     -0.27951    0.98422


Fermi level: -0.28266

No gap

Forces in eV/Ang:
  0 Pd    0.14545   -0.01352    0.11494
  1 Au   -0.11051   -0.18109   -0.27543
  2 Pd    0.06413    0.02068   -0.13059
  3 Au    0.28054   -0.23411   -0.55163
  4 Au   -0.02700    0.13095   -0.44390
  5 Au   -0.08767    0.04601   -0.61404
  6 Pd   -0.19867    0.17492    0.33296
  7 Pd   -0.04542   -0.03822    0.13164
  8 Pd    0.15667    0.11345    0.41725
  9 Au   -0.07263   -0.16890    0.28755
 10 Pd    0.02945   -0.00605    0.44981
 11 Pd    0.00521   -0.01493    0.42659
 12 Pd   -0.09663    0.07821    0.07660
 13 Pd    0.04292    0.06321    0.14357
 14 Pd   -0.00944    0.07752    0.12400
 15 Pd    0.07593   -0.06199   -0.09609
 16 Pd    0.04764   -0.03961    0.06971
 17 Pd   -0.02698   -0.13951   -0.09262
 18 Pd    0.04016   -0.06552    0.19308
 19 Pd    0.04108   -0.24474    0.17584
 20 Pd    0.01578   -0.04294   -0.17225
 21 Pd    0.11014   -0.14701   -0.09403
 22 Pd   -0.05394    0.08621   -0.50250
 23 Pd   -0.10938   -0.03834   -0.44789
 24 Au   -0.00756    0.18654   -0.32517
 25 Pd   -0.02552   -0.04418    0.07875
 26 Pd   -0.00706   -0.18475   -0.03641
 27 Au    0.20464    0.00641   -0.55051
 28 Pd   -0.19703   -0.06380   -0.34442
 29 Pd   -0.08012    0.23576   -0.18095
 30 Au   -0.01468    0.16829    0.10490
 31 Au   -0.14767    0.03432    0.14214
 32 Pd    0.16406   -0.09301    0.30428
 33 Pd    0.08395   -0.17148    0.44051
 34 Pd   -0.08443   -0.06768    0.23758
 35 Pd    0.05353    0.06230    0.31199
 36 Pd    0.05178    0.07165    0.08414
 37 Pd   -0.10647   -0.12694   -0.06793
 38 Pd   -0.01696    0.05095   -0.03913
 39 Pd   -0.11472   -0.00461    0.14575
 40 Pd   -0.02593    0.07112   -0.14139
 41 Pd    0.01530    0.11624    0.04999
 42 Au    0.07360   -0.01429    0.58610
 43 Pd    0.14161    0.11591    0.21168
 44 Pd   -0.00423   -0.01676   -0.11700
 45 Pd   -0.04414    0.13720   -0.17154
 46 Au   -0.04691   -0.00319    0.03819
 47 Pd   -0.07886    0.17664   -0.33146

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295431   -0.001352   10.011494    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.065021    2.180536    9.972457    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594520    4.032917   10.806328    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.820974    1.808793   10.764224    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278186    3.677504   11.594384    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.476933    1.470365   11.577369    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953798    3.315459   12.491455    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173937    1.095501   12.471324    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706181    2.942871   13.319272    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.888065    0.715992   13.306301    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386238    2.564481   14.141914    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588628    0.364948   14.139592    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066409    2.206466   14.923980    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285178    0.006321   14.930677    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791977    1.839956   15.748106    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595699    4.024650   15.726097    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490464    1.461802   16.562064    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.278188    3.650458   16.545831    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.182495    1.092771   17.393787    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977773    3.273493   17.392064    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896905    0.728588   18.176641    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701528    2.916826   18.184464    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582712    0.375062   18.963003    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372355    2.561252   18.968464    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.870502    4.415944    9.967483    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663892    6.591517   10.007875    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177773    8.409664   10.815745    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.403756    6.230135   10.764336    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851555    8.055319   11.604331    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068060    5.886629   11.620679    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.562569    7.712086   12.468650    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.754084    5.500045   12.472374    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297292    7.319516   13.307974    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494094    5.113024   13.321598    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.965223    6.955608   14.120691    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183832    4.769961   14.128132    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671623    6.603100   14.924734    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860611    4.384596   14.909527    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381597    6.234589   15.731793    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167007    8.427678   15.750281    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.073479    5.870165   16.540954    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.872789    8.073322   16.560092    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.776211    5.495184   17.433090    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578198    7.706848   17.395648    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485277    5.128496   18.182166    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276472    7.342537   18.176713    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.173788    4.763412   19.017072    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.965780    6.980040   18.980107    ( 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 22:48:27  -163.514277  -1.32
iter:   2 22:49:46  -242.243554  -0.65  -1.54
iter:   3 22:51:05  -149.839186  -1.40  -1.26
iter:   4 22:52:23  -139.558504  -1.93  -1.83
iter:   5 22:53:42  -138.350935  -2.49  -2.23
iter:   6 22:55:01  -138.195974  -3.17  -2.41
iter:   7 22:56:17  -138.176600c -3.30  -2.52
iter:   8 22:57:35  -138.132243c -3.68  -2.56
iter:   9 22:58:53  -138.071088c -3.92  -2.62
iter:  10 23:00:10  -138.036710c -3.81  -2.76
iter:  11 23:01:28  -138.029343c -4.29  -2.97
iter:  12 23:02:45  -138.025781c -4.73  -3.08
iter:  13 23:03:55  -138.033309c -4.88  -3.18
iter:  14 23:04:53  -138.029132c -4.66  -3.19
iter:  15 23:05:52  -138.026484c -4.99  -3.13
iter:  16 23:06:50  -138.023070c -5.41  -3.44
iter:  17 23:07:49  -138.022674c -5.63  -3.48
iter:  18 23:08:48  -138.022116c -5.59  -3.58
iter:  19 23:09:48  -138.022509c -5.65  -3.69
iter:  20 23:10:47  -138.021837c -6.05  -3.83
iter:  21 23:11:46  -138.024792c -5.84  -3.86
iter:  22 23:12:46  -138.022194c -6.30  -3.78
iter:  23 23:13:45  -138.022377c -6.67  -4.10c
iter:  24 23:14:45  -138.022503c -6.79  -4.23c
iter:  25 23:15:44  -138.022575c -7.22  -4.31c
iter:  26 23:16:43  -138.022486c -7.33  -4.32c
iter:  27 23:18:04  -138.022668c -7.10  -4.37c
iter:  28 23:19:25  -138.022166c -7.13  -4.42c
iter:  29 23:20:47  -138.022466c -7.52c -4.40c

Converged after 29 iterations.

Dipole moment: (-160.941093, -0.989037, 0.048340) |e|*Ang

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

Kinetic:       -242.923271
Potential:      +41.236970
External:        +0.000000
XC:             +68.187264
Entropy (-ST):   -2.563694
Local:           -3.241581
--------------------------
Free energy:   -139.304314
Extrapolated:  -138.022466

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40051    1.50283
  0   355     -0.39031    1.46376
  0   356     -0.37937    1.41977
  0   357     -0.33176    1.20634

  1   354     -0.32505    1.17400
  1   355     -0.32038    1.15126
  1   356     -0.30215    1.06124
  1   357     -0.28895    0.99528


Fermi level: -0.28989

No gap

Forces in eV/Ang:
  0 Pd    0.10541   -0.06560    0.07565
  1 Au    0.10959   -0.08047   -0.02412
  2 Pd   -0.06398    0.09416    0.02903
  3 Au   -0.09232    0.02115   -0.18152
  4 Au   -0.00248    0.03812   -0.13450
  5 Au   -0.01948    0.04440   -0.17816
  6 Pd   -0.03371   -0.03933   -0.11053
  7 Pd   -0.05249    0.09703    0.04203
  8 Pd    0.03133   -0.11288   -0.03527
  9 Au    0.08745    0.08291   -0.04906
 10 Pd    0.05425   -0.08699   -0.06382
 11 Pd    0.00584    0.02531    0.01885
 12 Pd   -0.02331   -0.01064    0.10416
 13 Pd    0.03367    0.02373    0.10787
 14 Pd   -0.04505    0.04388    0.06264
 15 Pd   -0.07303    0.06218    0.14280
 16 Pd    0.05639   -0.04673   -0.02306
 17 Pd    0.07005   -0.00085    0.06011
 18 Pd    0.03369   -0.00792    0.15591
 19 Pd    0.00748   -0.04941    0.13662
 20 Pd   -0.02747   -0.00384   -0.05921
 21 Pd    0.02955   -0.02303   -0.06152
 22 Pd   -0.03609    0.03907   -0.25003
 23 Pd   -0.04378   -0.00434   -0.25325
 24 Au   -0.04081   -0.02461   -0.03886
 25 Pd    0.03451   -0.01717    0.13147
 26 Pd   -0.00176    0.01815    0.04200
 27 Au   -0.01341    0.00718   -0.18217
 28 Pd   -0.07333   -0.00706   -0.10299
 29 Pd   -0.02344    0.05569   -0.07893
 30 Au    0.00914   -0.02514    0.03852
 31 Au   -0.00813    0.02040    0.00146
 32 Pd   -0.05059   -0.11869    0.03308
 33 Pd    0.09850    0.01426   -0.02690
 34 Pd    0.05530   -0.01688    0.09506
 35 Pd   -0.03530   -0.01443    0.02767
 36 Pd   -0.02744   -0.02561    0.18515
 37 Pd    0.02101    0.01123    0.22006
 38 Pd   -0.04048    0.02075    0.07143
 39 Pd   -0.05806    0.05210    0.10753
 40 Pd    0.05908   -0.06652    0.04870
 41 Pd    0.04510   -0.05619   -0.03119
 42 Au    0.01670   -0.04879    0.24548
 43 Pd    0.07079    0.01056    0.13563
 44 Pd    0.04322    0.00742   -0.09866
 45 Pd   -0.03285    0.00841   -0.05667
 46 Au   -0.03509    0.03103   -0.07555
 47 Pd   -0.12028    0.12150   -0.20511

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.311883   -0.009893   10.023533    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076355    2.166432    9.963353    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587894    4.045204   10.807097    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.815560    1.806289   10.729253    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.277279    3.685181   11.567696    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.472553    1.476958   11.541444    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945182    3.314375   12.484909    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166341    1.106850   12.479508    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713572    2.931190   13.324040    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897451    0.722685   13.306477    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393703    2.553417   14.143813    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589477    0.367798   14.151366    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061349    2.206854   14.938757    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290356    0.010696   14.947396    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786108    1.847179   15.758711    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588198    4.031096   15.741921    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498599    1.455057   16.560704    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286395    3.647275   16.551342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187614    1.090331   17.417635    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979618    3.261888   17.413107    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893801    0.727159   18.165403    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707669    2.910690   18.174661    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576988    0.381873   18.920506    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364442    2.559862   18.926768    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.865208    4.416964    9.955431    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667666    6.588385   10.026131    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177396    8.407871   10.820220    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.406583    6.231178   10.729308    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.837996    8.053024   11.583796    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.063347    5.898825   11.606772    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.563394    7.712638   12.475803    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.749806    5.503365   12.475692    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294553    7.302552   13.318840    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508321    5.111034   13.327931    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970309    6.951995   14.137873    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180577    4.769522   14.138488    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669317    6.601462   14.949853    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860904    4.383208   14.935680    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376137    6.238320   15.739905    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.157183    8.434123   15.767006    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080332    5.863375   16.543956    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878793    8.068825   16.557276    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.779932    5.488738   17.476858    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.590216    7.710731   17.417357    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490613    5.129058   18.167189    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271370    7.346619   18.165810    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.168345    4.767240   19.008422    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.948928    6.999201   18.947026    ( 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 23:22:48  -148.105317  -1.77
iter:   2 23:24:10  -187.243820  -1.09  -1.76
iter:   3 23:25:32  -144.026583  -1.77  -1.44
iter:   4 23:26:54  -138.833558  -2.29  -1.98
iter:   5 23:28:17  -138.275734  -2.89  -2.41
iter:   6 23:29:38  -138.174520  -3.35  -2.62
iter:   7 23:30:59  -138.164922c -3.85  -2.81
iter:   8 23:32:21  -138.131711c -4.15  -2.82
iter:   9 23:33:42  -138.130680c -4.38  -2.97
iter:  10 23:35:22  -138.121807c -4.50  -3.05
iter:  11 23:36:46  -138.120694c -4.94  -3.20
iter:  12 23:38:06  -138.118832c -4.96  -3.28
iter:  13 23:39:23  -138.120735c -5.29  -3.28
iter:  14 23:40:41  -138.117065c -5.10  -3.40
iter:  15 23:42:00  -138.117136c -5.57  -3.36
iter:  16 23:43:18  -138.116616c -5.84  -3.54
iter:  17 23:44:36  -138.116328c -5.89  -3.52
iter:  18 23:45:55  -138.116322c -5.66  -3.60
iter:  19 23:47:13  -138.119090c -5.39  -3.74
iter:  20 23:48:31  -138.116331c -6.15  -3.72
iter:  21 23:49:49  -138.116894c -6.58  -4.03c
iter:  22 23:51:08  -138.116504c -6.99  -4.23c
iter:  23 23:52:27  -138.116695c -6.86  -4.25c
iter:  24 23:53:45  -138.116762c -7.31  -4.38c
iter:  25 23:55:04  -138.116950c -7.23  -4.41c
iter:  26 23:56:15  -138.116540c -7.10  -4.39c
iter:  27 23:57:34  -138.116826c -7.34  -4.47c
iter:  28 23:58:54  -138.116656c -7.61c -4.78c

Converged after 28 iterations.

Dipole moment: (-160.330942, -0.772813, 0.052558) |e|*Ang

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

Kinetic:       -244.334287
Potential:      +42.374258
External:        +0.000000
XC:             +68.322343
Entropy (-ST):   -2.557015
Local:           -3.200462
--------------------------
Free energy:   -139.395163
Extrapolated:  -138.116656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40131    1.48243
  0   355     -0.39626    1.46282
  0   356     -0.38199    1.40494
  0   357     -0.33848    1.20886

  1   354     -0.33184    1.17690
  1   355     -0.32597    1.14833
  1   356     -0.30582    1.04866
  1   357     -0.29671    1.00314


Fermi level: -0.29608

No gap

Forces in eV/Ang:
  0 Pd    0.04997   -0.02535    0.03661
  1 Au    0.04594   -0.03657   -0.00994
  2 Pd   -0.06288    0.03429    0.04421
  3 Au   -0.02379    0.04226   -0.07528
  4 Au    0.01118    0.01329   -0.06839
  5 Au   -0.02770   -0.01370   -0.06752
  6 Pd    0.01842    0.01566   -0.03814
  7 Pd   -0.01232    0.03173    0.02695
  8 Pd    0.00134   -0.00669   -0.06076
  9 Au   -0.00550    0.00912   -0.02836
 10 Pd   -0.00948    0.00095   -0.09123
 11 Pd    0.02908   -0.01391   -0.08452
 12 Pd    0.04442   -0.00769    0.03551
 13 Pd    0.01103   -0.03334    0.02978
 14 Pd   -0.00670   -0.01640   -0.02297
 15 Pd   -0.00224    0.00135    0.00432
 16 Pd    0.03600   -0.00466   -0.16048
 17 Pd    0.04357    0.01733   -0.04687
 18 Pd    0.01133    0.01713    0.11627
 19 Pd   -0.00179    0.01102    0.12573
 20 Pd   -0.02650    0.03002    0.02000
 21 Pd   -0.02294    0.01861    0.00290
 22 Pd   -0.03208    0.00239   -0.05159
 23 Pd   -0.00860    0.01422   -0.05104
 24 Au   -0.03629   -0.00764    0.01391
 25 Pd    0.00126    0.01406    0.05485
 26 Pd   -0.01381    0.02912    0.06676
 27 Au   -0.00125   -0.02235   -0.05917
 28 Pd    0.01056    0.04022   -0.01278
 29 Pd   -0.00234   -0.02151   -0.00827
 30 Au   -0.01756    0.00505    0.08543
 31 Au   -0.01902   -0.04195    0.10110
 32 Pd   -0.00418    0.02414   -0.01672
 33 Pd   -0.01229   -0.00988   -0.04889
 34 Pd    0.00914    0.02231   -0.01101
 35 Pd    0.02235   -0.05192   -0.04152
 36 Pd    0.00633   -0.03349    0.08140
 37 Pd    0.03121   -0.00196    0.07111
 38 Pd    0.00029   -0.01374    0.02065
 39 Pd    0.02860    0.01346   -0.05572
 40 Pd    0.02477   -0.05480    0.01574
 41 Pd    0.02300   -0.05910   -0.09717
 42 Au   -0.01133   -0.00381    0.15920
 43 Pd    0.00714   -0.02712    0.08862
 44 Pd    0.03243    0.02376    0.00079
 45 Pd   -0.02321   -0.03154    0.04185
 46 Au   -0.01603    0.03689   -0.02219
 47 Pd   -0.10075    0.07341   -0.05375

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.325198   -0.016151   10.033362    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.085209    2.155380    9.956686    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577631    4.053911   10.812359    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.813170    1.809343   10.703076    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278336    3.690561   11.545965    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.466525    1.477423   11.515502    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943369    3.317872   12.480639    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161910    1.114372   12.486973    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717419    2.927795   13.320743    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.898815    0.724417   13.305180    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394872    2.550184   14.135660    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593882    0.366552   14.146901    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065210    2.206606   14.948896    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293857    0.007885   14.957926    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783318    1.847742   15.759789    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586337    4.032645   15.746380    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506552    1.452015   16.538299    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294750    3.647481   16.545525    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191115    1.091413   17.442958    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980297    3.257712   17.438767    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889278    0.730570   18.163273    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707286    2.910123   18.171268    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570252    0.385044   18.895872    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359850    2.561099   18.902955    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.858434    4.417913    9.950786    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668738    6.589024   10.040060    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175269    8.409738   10.830642    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.409140    6.228396   10.705399    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.833610    8.057423   11.572668    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060867    5.901615   11.599774    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.561028    7.715068   12.490964    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.744481    5.498756   12.492259    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294656    7.300022   13.322540    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.511621    5.107463   13.326992    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972343    6.953437   14.143654    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183250    4.762641   14.138607    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669998    6.596907   14.969632    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864413    4.381346   14.952915    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374386    6.237968   15.744886    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.157219    8.437909   15.765496    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.085638    5.854267   16.545771    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883976    8.060212   16.543186    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.780126    5.486139   17.517826    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.596127    7.709136   17.438311    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.496747    5.132424   18.161738    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.266161    7.344658   18.166869    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.164021    4.773562   19.003054    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.928943    7.016922   18.926483    ( 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 00:00:49  -139.917904  -2.26
iter:   2 00:02:07  -152.733125  -1.80  -2.13
iter:   3 00:03:25  -139.344385  -2.35  -1.73
iter:   4 00:04:44  -138.242766  -2.96  -2.29
iter:   5 00:06:03  -138.175099  -3.58  -2.82
iter:   6 00:07:21  -138.164794c -4.20  -3.04
iter:   7 00:08:39  -138.160180c -4.52  -3.15
iter:   8 00:09:58  -138.155242c -4.65  -3.27
iter:   9 00:11:09  -138.160134c -5.29  -3.44
iter:  10 00:12:09  -138.154880c -5.35  -3.38
iter:  11 00:13:08  -138.155506c -5.59  -3.56
iter:  12 00:14:08  -138.155126c -5.51  -3.70
iter:  13 00:15:07  -138.154891c -6.04  -3.75
iter:  14 00:16:07  -138.154639c -6.28  -3.83
iter:  15 00:17:07  -138.156183c -6.22  -3.83
iter:  16 00:18:06  -138.154503c -6.24  -3.92
iter:  17 00:19:27  -138.154699c -6.46  -3.97
iter:  18 00:20:49  -138.154632c -6.95  -4.21c
iter:  19 00:22:11  -138.154688c -7.21  -4.22c
iter:  20 00:23:33  -138.154753c -7.24  -4.30c
iter:  21 00:24:55  -138.155335c -6.74  -4.39c
iter:  22 00:26:16  -138.154659c -7.16  -4.43c
iter:  23 00:27:45  -138.155009c -7.36  -4.37c
iter:  24 00:29:34  -138.154986c -7.71c -4.78c

Converged after 24 iterations.

Dipole moment: (-159.282786, -0.246808, 0.051088) |e|*Ang

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

Kinetic:       -245.346240
Potential:      +43.147170
External:        +0.000000
XC:             +68.513923
Entropy (-ST):   -2.548918
Local:           -3.195380
--------------------------
Free energy:   -139.429445
Extrapolated:  -138.154986

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40459    1.47227
  0   355     -0.40119    1.45895
  0   356     -0.38405    1.38872
  0   357     -0.34514    1.21246

  1   354     -0.33781    1.17720
  1   355     -0.32970    1.13769
  1   356     -0.30945    1.03727
  1   357     -0.30145    0.99731


Fermi level: -0.30199

No gap

Forces in eV/Ang:
  0 Pd   -0.00254   -0.00739    0.03739
  1 Au   -0.00598   -0.00140    0.00571
  2 Pd   -0.03533    0.00426    0.03516
  3 Au    0.00603    0.02458   -0.00076
  4 Au   -0.00006   -0.03597   -0.02937
  5 Au    0.01022   -0.01150   -0.01589
  6 Pd    0.02277   -0.01241   -0.01094
  7 Pd   -0.00838    0.02199    0.00297
  8 Pd   -0.02302   -0.01358   -0.05041
  9 Au    0.00077    0.02974   -0.04148
 10 Pd    0.00110    0.02669   -0.10460
 11 Pd   -0.00280   -0.01057   -0.11174
 12 Pd    0.03748   -0.01255    0.01805
 13 Pd    0.02846   -0.02970    0.02612
 14 Pd    0.02610   -0.03214   -0.02945
 15 Pd    0.01228   -0.01656   -0.01509
 16 Pd    0.00294    0.00772   -0.08620
 17 Pd    0.01524    0.00543   -0.06014
 18 Pd   -0.00256   -0.00114    0.03826
 19 Pd   -0.00098    0.02880    0.07358
 20 Pd   -0.01374    0.02525    0.01315
 21 Pd   -0.00516    0.01002    0.00199
 22 Pd   -0.02132    0.00546   -0.01260
 23 Pd   -0.01834    0.01562    0.00863
 24 Au   -0.02126    0.02583    0.04238
 25 Pd   -0.02149    0.02252    0.06392
 26 Pd    0.00132    0.01091    0.05827
 27 Au   -0.00917   -0.01483    0.02926
 28 Pd    0.03503    0.01565    0.03125
 29 Pd    0.01688   -0.02145    0.02763
 30 Au    0.00025   -0.02762    0.02071
 31 Au   -0.01260    0.01411    0.05386
 32 Pd   -0.01319    0.01590   -0.03349
 33 Pd   -0.01146    0.01507   -0.04714
 34 Pd   -0.01484    0.00216   -0.05921
 35 Pd    0.02426   -0.01870   -0.06740
 36 Pd    0.02416   -0.04076    0.04380
 37 Pd    0.02245   -0.00905    0.04985
 38 Pd    0.04133   -0.02021   -0.02196
 39 Pd    0.02806   -0.02423   -0.01952
 40 Pd    0.00168   -0.02079   -0.02501
 41 Pd    0.00195   -0.01477   -0.05172
 42 Au   -0.01346    0.01674    0.07373
 43 Pd   -0.02534   -0.00743    0.03962
 44 Pd    0.00385   -0.00343    0.03221
 45 Pd   -0.01136    0.00024    0.03072
 46 Au   -0.01050    0.01412    0.01660
 47 Pd   -0.05727    0.05052    0.02637

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331856   -0.020485   10.044324    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.088231    2.149029    9.953154    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.568172    4.059072   10.819140    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.813712    1.812961   10.687770    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278475    3.688285   11.529179    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.465186    1.476780   11.497600    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944460    3.317697   12.478003    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158036    1.121514   12.491449    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716674    2.923597   13.314049    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.900240    0.729725   13.299492    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396442    2.551839   14.118775    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595072    0.364788   14.131264    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071305    2.204941   14.957172    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300201    0.003133   14.968064    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785641    1.844156   15.757374    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586986    4.031160   15.747100    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510862    1.451210   16.517548    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300807    3.647471   16.534614    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192677    1.091065   17.461031    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980756    3.258392   17.461976    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885321    0.735273   18.162567    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707519    2.910173   18.168889    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563798    0.388103   18.878563    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354109    2.563605   18.889490    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.852204    4.423039    9.953030    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666155    6.592157   10.057093    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174676    8.411127   10.843529    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.409723    6.225322   10.695472    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.835125    8.060803   11.569913    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061746    5.901628   11.599283    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.560303    7.712364   12.500555    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.739658    5.499883   12.507105    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292968    7.299223   13.321119    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.513003    5.107667   13.321878    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971038    6.953568   14.139489    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.187700    4.757615   14.130729    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673862    6.589177   14.986405    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868680    4.378670   14.969291    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379421    6.235386   15.744026    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.159929    8.436227   15.764539    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088420    5.847439   16.542363    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886814    8.054924   16.530308    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.778851    5.487003   17.550549    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.596222    7.708361   17.454922    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.500045    5.133044   18.162595    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.261867    7.345040   18.169987    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.160110    4.778324   19.002892    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.911038    7.033671   18.918328    ( 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 00:32:20  -138.309252  -2.48
iter:   2 00:34:06  -138.761621  -2.99  -2.65
iter:   3 00:35:29  -138.297823  -3.32  -2.42
iter:   4 00:36:52  -138.182350  -3.97  -2.69
iter:   5 00:38:16  -138.175805c -4.47  -3.21
iter:   6 00:39:36  -138.174685c -4.83  -3.28
iter:   7 00:40:52  -138.172704c -4.85  -3.40
iter:   8 00:42:10  -138.172319c -5.20  -3.57
iter:   9 00:43:29  -138.173729c -5.41  -3.69
iter:  10 00:44:47  -138.172359c -5.73  -3.79
iter:  11 00:46:06  -138.172916c -5.91  -3.76
iter:  12 00:47:25  -138.173442c -6.13  -3.96
iter:  13 00:48:44  -138.172938c -6.30  -4.00
iter:  14 00:50:03  -138.172984c -6.44  -4.14c
iter:  15 00:51:22  -138.173111c -6.66  -4.31c
iter:  16 00:52:42  -138.172672c -6.91  -4.40c
iter:  17 00:54:01  -138.172838c -7.15  -4.38c
iter:  18 00:55:21  -138.172909c -7.40c -4.55c

Converged after 18 iterations.

Dipole moment: (-158.583678, 0.397137, 0.047435) |e|*Ang

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

Kinetic:       -245.652840
Potential:      +43.341068
External:        +0.000000
XC:             +68.594114
Entropy (-ST):   -2.542818
Local:           -3.183843
--------------------------
Free energy:   -139.444319
Extrapolated:  -138.172909

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40922    1.46947
  0   355     -0.40634    1.45819
  0   356     -0.38606    1.37445
  0   357     -0.35113    1.21554

  1   354     -0.34315    1.17714
  1   355     -0.33289    1.12708
  1   356     -0.31346    1.03061
  1   357     -0.30492    0.98792


Fermi level: -0.30734

No gap

Forces in eV/Ang:
  0 Pd   -0.02407   -0.00136    0.00690
  1 Au   -0.01463    0.01075    0.00266
  2 Pd   -0.00691   -0.00937    0.01431
  3 Au    0.00819    0.00248    0.02058
  4 Au   -0.00372   -0.01889   -0.01662
  5 Au    0.01328   -0.01152    0.00328
  6 Pd    0.01950   -0.01227    0.00772
  7 Pd    0.00694   -0.01813   -0.00201
  8 Pd   -0.01855    0.01421   -0.02102
  9 Au   -0.01609    0.00691   -0.01083
 10 Pd   -0.00092    0.01688   -0.04950
 11 Pd    0.00638   -0.01814   -0.06122
 12 Pd    0.02097   -0.01603    0.00830
 13 Pd    0.00791   -0.00812   -0.00340
 14 Pd    0.02665   -0.02818   -0.01116
 15 Pd    0.02006   -0.01654   -0.02044
 16 Pd   -0.00783    0.00888   -0.02020
 17 Pd   -0.00857   -0.00799   -0.01953
 18 Pd   -0.01776    0.00519   -0.02035
 19 Pd   -0.00520    0.02787    0.01800
 20 Pd   -0.00312    0.02581   -0.00284
 21 Pd   -0.00304    0.00755   -0.00491
 22 Pd   -0.00909    0.00701    0.02068
 23 Pd   -0.00853    0.01088    0.02837
 24 Au   -0.01217    0.02868    0.04521
 25 Pd   -0.02327    0.02088    0.02131
 26 Pd    0.01239   -0.00467    0.02029
 27 Au    0.00438   -0.01614    0.05465
 28 Pd    0.01787    0.01120    0.03166
 29 Pd    0.00058   -0.01449    0.02762
 30 Au    0.02596   -0.00946    0.01539
 31 Au   -0.00083    0.00239    0.03339
 32 Pd   -0.00377    0.02073   -0.02714
 33 Pd   -0.00740    0.00755   -0.02513
 34 Pd   -0.02213    0.00571   -0.04359
 35 Pd    0.02041   -0.00118   -0.06394
 36 Pd    0.02133   -0.01322    0.00472
 37 Pd    0.01390   -0.01313    0.01286
 38 Pd    0.03936   -0.02501   -0.01542
 39 Pd    0.02724   -0.02610   -0.00306
 40 Pd   -0.00577    0.01101   -0.00637
 41 Pd   -0.01281    0.00879   -0.00879
 42 Au   -0.02153    0.02923    0.01977
 43 Pd   -0.02713    0.00022   -0.00480
 44 Pd   -0.00892   -0.00944    0.01926
 45 Pd   -0.01108    0.00369    0.00524
 46 Au   -0.00647    0.00161    0.01792
 47 Pd   -0.00800    0.00680    0.05173

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.330667   -0.021820   10.047579    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.087623    2.148756    9.952716    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564975    4.059338   10.822560    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.814348    1.814290   10.686570    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278108    3.685767   11.523188    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.466345    1.475225   11.493830    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947174    3.316120   12.477884    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158011    1.120938   12.492321    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714309    2.924324   13.309643    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.898633    0.731810   13.296798    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396678    2.553981   14.108698    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596380    0.362122   14.120223    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075298    2.202509   14.960268    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302455    0.001113   14.969912    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789226    1.839963   15.755575    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589411    4.029013   15.745105    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511078    1.452014   16.510075    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301313    3.646576   16.530125    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190862    1.091804   17.462938    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980173    3.261990   17.469666    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883948    0.739613   18.162041    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707068    2.911227   18.167674    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561164    0.389666   18.877048    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.351847    2.565519   18.889577    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.849159    4.427423    9.959166    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662871    6.595413   10.063532    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176046    8.411053   10.848960    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.410353    6.222567   10.699673    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.837482    8.063128   11.573027    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061842    5.899790   11.602387    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.563405    7.710700   12.505017    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.738558    5.500052   12.514744    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292021    7.301567   13.317396    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.512512    5.108605   13.317337    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968243    6.954466   14.133471    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.191133    4.756137   14.120980    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677197    6.585852   14.991101    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871502    4.376553   14.974980    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385156    6.231699   15.742341    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.163922    8.432901   15.763871    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088553    5.847041   16.541302    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.885987    8.054484   16.526118    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.775832    5.490703   17.560736    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.593074    7.708066   17.458277    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.499872    5.132171   18.164858    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.259416    7.345330   18.171324    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.158373    4.779742   19.004709    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.905786    7.038346   18.922435    ( 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 00:57:18  -138.744889  -2.99
iter:   2 00:58:38  -145.478246  -2.17  -2.33
iter:   3 00:59:58  -138.564976  -2.73  -1.85
iter:   4 01:01:18  -138.215736  -3.45  -2.58
iter:   5 01:02:38  -138.183316  -4.13  -3.11
iter:   6 01:03:58  -138.181113c -4.93  -3.41
iter:   7 01:05:17  -138.178855c -5.03  -3.51
iter:   8 01:06:37  -138.177842c -5.41  -3.72
iter:   9 01:07:57  -138.178473c -5.85  -3.78
iter:  10 01:09:17  -138.178018c -6.26  -3.99
iter:  11 01:10:38  -138.178512c -6.25  -4.03c
iter:  12 01:11:58  -138.178547c -6.32  -4.09c
iter:  13 01:13:18  -138.178228c -6.65  -4.20c
iter:  14 01:14:39  -138.178445c -6.87  -4.39c
iter:  15 01:16:00  -138.178111c -7.00  -4.39c
iter:  16 01:17:21  -138.178167c -7.40c -4.58c

Converged after 16 iterations.

Dipole moment: (-158.509401, 0.731921, 0.044595) |e|*Ang

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

Kinetic:       -245.737941
Potential:      +43.380749
External:        +0.000000
XC:             +68.620561
Entropy (-ST):   -2.541754
Local:           -3.170659
--------------------------
Free energy:   -139.449044
Extrapolated:  -138.178167

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41193    1.47469
  0   355     -0.40843    1.46102
  0   356     -0.38663    1.37104
  0   357     -0.35287    1.21729

  1   354     -0.34419    1.17556
  1   355     -0.33306    1.12118
  1   356     -0.31447    1.02879
  1   357     -0.30538    0.98335


Fermi level: -0.30871

No gap

Forces in eV/Ang:
  0 Pd   -0.00308   -0.01322   -0.00069
  1 Au   -0.00378    0.00126    0.00514
  2 Pd   -0.00148    0.00079   -0.00664
  3 Au   -0.00093   -0.00030    0.01385
  4 Au    0.00398   -0.01752   -0.00803
  5 Au    0.00649   -0.00363    0.00617
  6 Pd   -0.00216   -0.01266    0.00942
  7 Pd    0.01000   -0.00759   -0.00422
  8 Pd   -0.00038    0.00167    0.01230
  9 Au   -0.00553    0.00141    0.01766
 10 Pd    0.00831   -0.00054   -0.00408
 11 Pd    0.00073   -0.00011    0.00127
 12 Pd   -0.00517   -0.00117   -0.00431
 13 Pd    0.00222    0.00578   -0.00435
 14 Pd    0.01497   -0.00500   -0.00992
 15 Pd    0.00961   -0.00087   -0.00959
 16 Pd   -0.00393   -0.00418    0.01300
 17 Pd   -0.00220   -0.00786   -0.00590
 18 Pd   -0.01337   -0.00063   -0.02945
 19 Pd   -0.00142    0.01204   -0.01448
 20 Pd   -0.00401    0.00538   -0.00128
 21 Pd   -0.00027    0.01219   -0.01127
 22 Pd   -0.00500    0.01021    0.00414
 23 Pd   -0.00694    0.00005    0.00852
 24 Au   -0.00370    0.02022    0.02837
 25 Pd   -0.00661    0.00503    0.01322
 26 Pd   -0.00194   -0.00709   -0.01971
 27 Au   -0.00922    0.00826    0.03462
 28 Pd    0.00484   -0.00616    0.01470
 29 Pd    0.00168   -0.00074    0.00620
 30 Au    0.01658   -0.00821   -0.00699
 31 Au    0.00766    0.00878    0.00640
 32 Pd    0.00407    0.00622    0.00760
 33 Pd    0.00613   -0.00430    0.00785
 34 Pd   -0.00426   -0.00232    0.00585
 35 Pd    0.00573   -0.00382   -0.00961
 36 Pd    0.00295    0.00347    0.00250
 37 Pd   -0.00327   -0.00176    0.00605
 38 Pd    0.01181   -0.01279   -0.01420
 39 Pd    0.00173   -0.01225    0.00250
 40 Pd    0.00269    0.00677   -0.00513
 41 Pd   -0.00038    0.00408    0.01013
 42 Au   -0.00423    0.01722   -0.00729
 43 Pd   -0.00871    0.00065   -0.02150
 44 Pd   -0.01989   -0.00048   -0.00506
 45 Pd   -0.01010    0.01038   -0.00390
 46 Au   -0.01009    0.00123    0.00688
 47 Pd    0.00107    0.00684    0.02604

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    40.916    40.916   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    154.911   154.911   1.3% ||
Hamiltonian:                                25.683     0.127   0.0% |
 Atomic:                                     7.917     6.471   0.1% |
  XC Correction:                             1.446     1.446   0.0% |
 Calculate atomic Hamiltonians:             12.299    12.299   0.1% |
 Communicate:                                0.130     0.130   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.061     0.061   0.0% |
 XC 3D grid:                                 5.148     5.148   0.0% |
LCAO initialization:                       130.272     0.407   0.0% |
 LCAO eigensolver:                           7.416     0.003   0.0% |
  Calculate projections:                     0.085     0.085   0.0% |
  DenseAtomicCorrection:                     0.041     0.041   0.0% |
  Distribute overlap matrix:                 0.580     0.580   0.0% |
  Orbital Layouts:                           0.839     0.839   0.0% |
  Potential matrix:                          5.820     5.820   0.0% |
  Sum over cells:                            0.048     0.048   0.0% |
 LCAO to grid:                             120.875   120.875   1.0% |
 Set positions (LCAO WFS):                   1.574     0.346   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.872     0.872   0.0% |
  ST tci:                                    0.283     0.283   0.0% |
  mktci:                                     0.070     0.070   0.0% |
PWDescriptor:                                0.595     0.595   0.0% |
Redistribute:                                0.054     0.054   0.0% |
SCF-cycle:                               11315.953   254.097   2.2% ||
 Davidson:                                9698.095  1732.825  14.8% |-----|
  Apply H:                                 977.181   958.306   8.2% |--|
   HMM T:                                   18.875    18.875   0.2% |
  Subspace diag:                          1598.818     0.048   0.0% |
   calc_h_matrix:                         1194.619   246.209   2.1% ||
    Apply H:                               948.410   928.856   7.9% |--|
     HMM T:                                 19.554    19.554   0.2% |
   diagonalize:                             39.269    39.269   0.3% |
   rotate_psi:                             364.882   364.882   3.1% ||
  calc. matrices:                         3496.217  1568.267  13.4% |----|
   Apply H:                               1927.950  1890.241  16.1% |-----|
    HMM T:                                  37.709    37.709   0.3% |
  diagonalize:                            1202.617  1202.617  10.3% |---|
  rotate_psi:                              690.437   690.437   5.9% |-|
 Density:                                  855.893     0.011   0.0% |
  Atomic density matrices:                   2.358     2.358   0.0% |
  Mix:                                     343.323   343.323   2.9% ||
  Multipole moments:                         0.167     0.167   0.0% |
  Pseudo density:                          510.035   510.026   4.4% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              476.737     2.836   0.0% |
  Atomic:                                   84.116    50.375   0.4% |
   XC Correction:                           33.740    33.740   0.3% |
  Calculate atomic Hamiltonians:           271.158   271.158   2.3% ||
  Communicate:                               0.181     0.181   0.0% |
  Poisson:                                   1.409     1.409   0.0% |
  XC 3D grid:                              117.038   117.038   1.0% |
 Orthonormalize:                            31.130     0.004   0.0% |
  calc_s_matrix:                             4.602     4.602   0.0% |
  inverse-cholesky:                          0.958     0.958   0.0% |
  projections:                              18.080    18.080   0.2% |
  rotate_psi_s:                              7.486     7.486   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      48.855    48.855   0.4% |
-------------------------------------------------------------------
Total:                                             11717.240 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 01:17:45 2023
