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

User:   lacmarco@node030.cluster
Date:   Fri Mar 24 15:45:33 2023
Arch:   x86_64
Pid:    75751
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -10381091.531122

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: 223.51 MiB
  Calculator: 693.77 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: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 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: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Au             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Au     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                AAu    Pd       Pd                
          Au                                      
                          Pd                      
                    Au                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Au     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 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 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 Au     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 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     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 15:48:52  -179.064246
iter:   2 15:50:00  -170.518341  -1.26  -1.20
iter:   3 15:51:07  -173.235181  -1.59  -1.25
iter:   4 15:52:16  -166.839325  -1.39  -1.25
iter:   5 15:53:24  -153.898251  -0.68  -1.29
iter:   6 15:54:31  -149.550946  -1.27  -1.60
iter:   7 15:55:40  -142.009668  -1.88  -1.78
iter:   8 15:56:48  -139.381695  -1.95  -1.83
iter:   9 15:57:54  -138.833025  -2.47  -1.92
iter:  10 15:58:54  -139.681563  -2.15  -2.02
iter:  11 15:59:53  -138.648298  -2.78  -2.06
iter:  12 16:00:52  -138.348504  -3.28  -2.15
iter:  13 16:01:52  -138.166867  -3.29  -2.19
iter:  14 16:02:52  -138.049735c -3.06  -2.26
iter:  15 16:03:51  -137.973753c -3.15  -2.36
iter:  16 16:04:51  -137.991532c -3.61  -2.49
iter:  17 16:05:50  -137.958661c -3.46  -2.55
iter:  18 16:06:50  -137.898041c -3.54  -2.59
iter:  19 16:07:49  -137.871026c -4.11  -2.76
iter:  20 16:08:49  -137.868897c -4.54  -2.97
iter:  21 16:09:49  -137.863720c -4.60  -3.02
iter:  22 16:10:48  -137.873409c -4.63  -3.19
iter:  23 16:11:48  -137.862098c -5.07  -3.13
iter:  24 16:12:47  -137.865459c -5.52  -3.42
iter:  25 16:13:47  -137.861542c -5.42  -3.38
iter:  26 16:14:47  -137.861603c -5.44  -3.56
iter:  27 16:15:46  -137.860809c -5.71  -3.73
iter:  28 16:16:45  -137.861093c -6.55  -3.87
iter:  29 16:17:45  -137.860449c -6.30  -3.87
iter:  30 16:18:45  -137.861114c -6.55  -3.89
iter:  31 16:19:44  -137.860445c -6.48  -3.99
iter:  32 16:20:43  -137.860731c -6.82  -4.06c
iter:  33 16:21:42  -137.860631c -6.98  -4.18c
iter:  34 16:22:41  -137.860807c -6.86  -4.27c
iter:  35 16:23:40  -137.860591c -7.24  -4.37c
iter:  36 16:24:39  -137.860868c -7.59c -4.38c

Converged after 36 iterations.

Dipole moment: (-158.523629, -1.549770, 0.055827) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -230.511110
Potential:      +27.640432
External:        +0.000000
XC:             +69.774454
Entropy (-ST):   -2.630968
Local:           -3.449159
--------------------------
Free energy:   -139.176352
Extrapolated:  -137.860868

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37038    1.49356
  0   358     -0.35276    1.42408
  0   359     -0.34059    1.37289
  0   360     -0.31427    1.25449

  1   357     -0.30379    1.20487
  1   358     -0.28926    1.13433
  1   359     -0.27595    1.06847
  1   360     -0.25533    0.96549


Fermi level: -0.26223

No gap

Forces in eV/Ang:
  0 Au    0.11392   -0.09245   -0.19792
  1 Pd   -0.01647   -0.08996    0.23372
  2 Au    0.16547    0.26507   -0.46134
  3 Au   -0.07374   -0.31068   -0.58402
  4 Pd   -0.07111    0.04060   -0.22151
  5 Au    0.06339   -0.05590   -0.40641
  6 Au   -0.20892   -0.01405    0.11125
  7 Pd   -0.03168    0.14923    0.11379
  8 Pd    0.10202    0.00775    0.52239
  9 Pd    0.11794   -0.10654    0.27656
 10 Pd    0.00192   -0.00218    0.12939
 11 Pd   -0.03010   -0.10293    0.31283
 12 Pd    0.10983   -0.04472   -0.19168
 13 Pd   -0.16837   -0.01099   -0.12572
 14 Pd    0.06437    0.12004   -0.17827
 15 Pd   -0.20501    0.08090   -0.07461
 16 Pd   -0.17905   -0.13913   -0.01094
 17 Au   -0.01561    0.16743    0.06172
 18 Au   -0.08065   -0.20807    0.65615
 19 Pd    0.24925    0.22282    0.24152
 20 Au    0.11060    0.04180    0.43988
 21 Pd    0.09275    0.06923   -0.11647
 22 Pd    0.00816    0.04360   -0.42947
 23 Pd   -0.23503    0.04998   -0.23521
 24 Pd    0.06309    0.07629    0.18174
 25 Pd    0.01755   -0.05094    0.35651
 26 Pd    0.06620    0.05017   -0.06974
 27 Pd   -0.08414   -0.07462   -0.05314
 28 Pd   -0.00728   -0.09668   -0.16667
 29 Au    0.03409    0.13331   -0.80504
 30 Pd   -0.26074   -0.13366    0.09251
 31 Pd    0.07853    0.29228    0.10987
 32 Au   -0.09620    0.08145    0.17385
 33 Pd   -0.04181   -0.05988    0.20627
 34 Pd    0.24922    0.05915    0.33266
 35 Pd   -0.06373   -0.08490    0.25265
 36 Pd   -0.00931   -0.00902   -0.06185
 37 Pd    0.07501    0.07437    0.08775
 38 Pd   -0.16809    0.09516    0.08526
 39 Pd    0.04162   -0.07284   -0.13848
 40 Pd    0.17526    0.03316    0.06599
 41 Pd    0.18047   -0.14540   -0.01282
 42 Pd    0.03922   -0.03465    0.21181
 43 Pd   -0.06233   -0.16171    0.22109
 44 Pd   -0.08065    0.04699   -0.06030
 45 Pd   -0.00338   -0.21248   -0.05235
 46 Pd   -0.00596    0.17018   -0.33012
 47 Pd   -0.02119   -0.05664   -0.44541

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.292278   -0.009245    9.980208    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074425    2.189649   10.023372    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.604653    4.057356   10.773253    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.785547    1.801136   10.760985    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273775    3.668468   11.616622    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.492039    1.460173   11.598132    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.952773    3.296562   12.469285    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175311    1.114245   12.469539    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700716    2.932302   13.329785    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907122    0.722228   13.305203    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383485    2.564868   14.109872    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585096    0.356148   14.128216    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087056    2.194173   14.897152    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264049   -0.001099   14.903748    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799358    1.844209   15.717880    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567606    4.038939   15.728245    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.467795    1.451850   16.553999    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.279325    3.681151   16.561265    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.170414    1.078515   17.440094    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998591    3.320249   17.398632    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.906387    0.737062   18.237854    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699789    2.938450   18.182219    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588923    0.370800   18.970306    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359790    2.570084   18.989732    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877567    4.404919   10.018174    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668199    6.590841   10.035651    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185099    8.433156   10.812413    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374879    6.222032   10.814073    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.870530    8.052031   11.622106    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.079481    5.876385   11.558269    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537963    7.681892   12.467411    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.776705    5.525841   12.469147    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.271266    7.336962   13.294932    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481519    5.124184   13.298173    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.998587    6.968291   14.130200    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172106    4.755241   14.122198    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665513    6.595033   14.910135    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.878759    4.404727   14.925094    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366484    6.239010   15.744233    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182641    8.420855   15.721859    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093598    5.866370   16.561692    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.889305    8.047159   16.553811    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772774    5.493147   17.395660    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.557804    7.679086   17.396589    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477635    5.134871   18.187836    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280548    7.307569   18.188632    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.177883    4.780749   18.980241    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.971547    6.956712   18.968712    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:26:36  -148.295972  -1.52
iter:   2 16:27:38  -190.912716  -1.09  -1.75
iter:   3 16:28:40  -143.733867  -1.74  -1.42
iter:   4 16:29:41  -138.615655  -2.20  -1.97
iter:   5 16:30:42  -138.318395  -2.94  -2.44
iter:   6 16:31:43  -138.266655c -3.30  -2.57
iter:   7 16:32:45  -138.238964c -3.86  -2.64
iter:   8 16:33:46  -138.269649c -3.70  -2.73
iter:   9 16:34:47  -138.189975c -3.96  -2.69
iter:  10 16:35:48  -138.198859c -4.39  -2.99
iter:  11 16:36:49  -138.184874c -4.76  -3.00
iter:  12 16:37:50  -138.183763c -5.12  -3.15
iter:  13 16:38:51  -138.182277c -4.72  -3.21
iter:  14 16:39:52  -138.188493c -4.95  -3.26
iter:  15 16:40:54  -138.181532c -5.06  -3.29
iter:  16 16:41:55  -138.182308c -5.54  -3.34
iter:  17 16:42:54  -138.180472c -5.62  -3.51
iter:  18 16:43:47  -138.180196c -5.62  -3.48
iter:  19 16:44:40  -138.180037c -5.81  -3.70
iter:  20 16:45:33  -138.181045c -5.68  -3.78
iter:  21 16:46:26  -138.180019c -6.35  -3.85
iter:  22 16:47:19  -138.181085c -6.16  -3.96
iter:  23 16:48:12  -138.180083c -6.74  -4.06c
iter:  24 16:49:05  -138.180355c -6.91  -4.19c
iter:  25 16:49:58  -138.180331c -7.27  -4.34c
iter:  26 16:50:51  -138.180418c -7.31  -4.39c
iter:  27 16:51:44  -138.180229c -7.30  -4.39c
iter:  28 16:52:37  -138.180377c -7.30  -4.44c
iter:  29 16:53:30  -138.180117c -7.37  -4.63c
iter:  30 16:54:23  -138.180302c -7.98c -4.57c

Converged after 30 iterations.

Dipole moment: (-158.696590, -1.974783, 0.065000) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -240.770113
Potential:      +36.551556
External:        +0.000000
XC:             +70.799654
Entropy (-ST):   -2.623635
Local:           -3.449582
--------------------------
Free energy:   -139.492120
Extrapolated:  -138.180302

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37369    1.47066
  0   358     -0.36050    1.41777
  0   359     -0.34613    1.35672
  0   360     -0.32072    1.24123

  1   357     -0.31362    1.20756
  1   358     -0.29630    1.12335
  1   359     -0.28138    1.04933
  1   360     -0.26520    0.96848


Fermi level: -0.27150

No gap

Forces in eV/Ang:
  0 Au    0.11142   -0.11209   -0.06003
  1 Pd   -0.02807   -0.04599    0.13659
  2 Au   -0.02116   -0.10792   -0.10929
  3 Au    0.09005   -0.00748   -0.15237
  4 Pd   -0.06733    0.08260   -0.07997
  5 Au   -0.12011    0.05694   -0.16263
  6 Au    0.12340    0.10901   -0.00140
  7 Pd   -0.10391   -0.03361    0.00580
  8 Pd    0.03332   -0.03956   -0.16683
  9 Pd    0.13594   -0.01999   -0.05251
 10 Pd   -0.02198   -0.03917    0.02441
 11 Pd    0.02769   -0.00153   -0.01732
 12 Pd   -0.01577   -0.07122    0.22929
 13 Pd   -0.06092    0.07194    0.10498
 14 Pd   -0.08469   -0.03120    0.13183
 15 Pd   -0.01949    0.07583    0.07238
 16 Pd    0.05020   -0.01563   -0.05952
 17 Au    0.04590   -0.12648   -0.00851
 18 Au    0.03650   -0.05110    0.25100
 19 Pd    0.09028   -0.00990    0.10792
 20 Au   -0.01619    0.06034    0.10174
 21 Pd    0.02556    0.05519   -0.08400
 22 Pd    0.03028    0.01238   -0.23097
 23 Pd   -0.18021    0.07686   -0.13946
 24 Pd    0.09579   -0.04233    0.15731
 25 Pd   -0.00653    0.04046    0.15634
 26 Pd   -0.03366    0.00164    0.03518
 27 Pd    0.01095    0.05277    0.05287
 28 Pd   -0.05629    0.04305   -0.04572
 29 Au   -0.07624    0.08693   -0.28670
 30 Pd   -0.03896    0.07281    0.01679
 31 Pd   -0.06574   -0.06220    0.09431
 32 Au    0.06856   -0.10262   -0.09653
 33 Pd    0.01533   -0.06323    0.01710
 34 Pd   -0.00965   -0.08724   -0.02488
 35 Pd    0.02733    0.11693   -0.02988
 36 Pd    0.03921   -0.01877    0.08842
 37 Pd   -0.02994    0.05801    0.03487
 38 Pd   -0.08997    0.07159    0.05736
 39 Pd    0.00025    0.07375    0.17278
 40 Pd    0.07567    0.00752   -0.08032
 41 Pd    0.02443   -0.02800    0.01342
 42 Pd    0.07909   -0.02039    0.15268
 43 Pd   -0.01111   -0.09962    0.12801
 44 Pd   -0.09085    0.02438   -0.01249
 45 Pd    0.01118   -0.06577   -0.06132
 46 Pd   -0.01297    0.08968   -0.15076
 47 Pd    0.01274   -0.03624   -0.24223

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.309147   -0.025627    9.967495    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070499    2.181546   10.046549    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.606417    4.050984   10.747425    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.794779    1.791958   10.726547    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263521    3.679809   11.600806    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.478798    1.465764   11.567135    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.962559    3.309734   12.472065    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161559    1.114031   12.473281    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707565    2.927593   13.322924    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.927144    0.716916   13.306021    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380804    2.559944   14.116340    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587738    0.353225   14.134369    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088013    2.184136   14.920553    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.252010    0.007547   14.913454    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790544    1.843518   15.729528    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559741    4.050509   15.735259    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.469278    1.446215   16.546313    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.284613    3.669881   16.561846    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.172808    1.066641   17.488702    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.016425    3.324934   17.418453    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.907312    0.745669   18.262175    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705427    2.947146   18.168689    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592902    0.373496   18.930205    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.331159    2.580961   18.966159    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891144    4.401685   10.042546    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667854    6.594515   10.064542    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182674    8.434692   10.814932    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374006    6.226608   10.819231    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863343    8.054813   11.612000    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.070912    5.890726   11.501273    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.526200    7.687390   12.471953    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.770621    5.525871   12.483782    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.277230    7.326373   13.287553    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.482314    5.114738   13.305773    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.004004    6.959022   14.135940    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173811    4.767516   14.125193    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670138    6.592462   14.919479    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.877030    4.413910   14.931757    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.350842    6.250432   15.753623    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.183777    8.428085   15.739651    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.107654    5.868185   16.553463    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.897132    8.039819   16.555138    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783642    5.489694   17.420254    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.554769    7.662415   17.418364    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.464206    5.139148   18.184683    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281847    7.293756   18.179622    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.176112    4.796410   18.952745    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.972568    6.950705   18.926789    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:55:42  -143.518046  -1.86
iter:   2 16:56:37  -172.944523  -1.33  -1.90
iter:   3 16:57:49  -142.013484  -1.93  -1.52
iter:   4 16:59:00  -138.590348  -2.45  -2.07
iter:   5 17:00:12  -138.357646  -3.10  -2.58
iter:   6 17:01:24  -138.338893c -3.71  -2.76
iter:   7 17:02:36  -138.319946c -4.15  -2.87
iter:   8 17:03:48  -138.302529c -4.34  -2.92
iter:   9 17:05:00  -138.301397c -4.37  -3.05
iter:  10 17:06:12  -138.295652c -4.63  -3.17
iter:  11 17:07:23  -138.295137c -5.25  -3.34
iter:  12 17:08:34  -138.293870c -5.19  -3.41
iter:  13 17:09:47  -138.298296c -5.09  -3.52
iter:  14 17:10:58  -138.294155c -5.48  -3.51
iter:  15 17:12:10  -138.294147c -5.79  -3.54
iter:  16 17:13:22  -138.294112c -5.72  -3.81
iter:  17 17:14:33  -138.294353c -6.17  -3.95
iter:  18 17:15:45  -138.293775c -6.24  -4.01c
iter:  19 17:16:56  -138.293796c -6.30  -4.10c
iter:  20 17:18:08  -138.293541c -6.80  -4.25c
iter:  21 17:19:18  -138.293812c -7.22  -4.30c
iter:  22 17:20:30  -138.293589c -7.08  -4.32c
iter:  23 17:21:39  -138.293744c -7.01  -4.43c
iter:  24 17:22:39  -138.293641c -7.36  -4.74c
iter:  25 17:23:39  -138.293750c -7.73c -4.77c

Converged after 25 iterations.

Dipole moment: (-158.491614, -1.957773, 0.069218) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.769951
Potential:      +37.266724
External:        +0.000000
XC:             +70.937016
Entropy (-ST):   -2.611161
Local:           -3.421958
--------------------------
Free energy:   -139.599330
Extrapolated:  -138.293750

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37897    1.45965
  0   358     -0.36704    1.41133
  0   359     -0.35074    1.34146
  0   360     -0.32728    1.23400

  1   357     -0.31847    1.19196
  1   358     -0.30340    1.11849
  1   359     -0.28767    1.04033
  1   360     -0.27442    0.97414


Fermi level: -0.27960

No gap

Forces in eV/Ang:
  0 Au    0.02922   -0.04646   -0.00302
  1 Pd   -0.00679   -0.01154    0.09490
  2 Au   -0.00260   -0.03979   -0.02264
  3 Au   -0.00104    0.01368   -0.07052
  4 Pd    0.01395    0.02567    0.02318
  5 Au    0.02120   -0.01454   -0.07975
  6 Au   -0.01174   -0.01705    0.08521
  7 Pd   -0.03867    0.00239    0.05384
  8 Pd   -0.00551   -0.03260   -0.12016
  9 Pd   -0.01119    0.03259   -0.04797
 10 Pd    0.00235    0.00779   -0.05538
 11 Pd   -0.00414    0.01186   -0.07694
 12 Pd   -0.00473   -0.01163    0.08375
 13 Pd    0.07181   -0.00319    0.09552
 14 Pd   -0.01885   -0.02267    0.05118
 15 Pd    0.02724   -0.02264   -0.00581
 16 Pd    0.07320    0.01922   -0.08723
 17 Au    0.04846   -0.04862   -0.07244
 18 Au   -0.00409   -0.00838    0.14007
 19 Pd   -0.00710   -0.02068    0.06287
 20 Au   -0.02555    0.02742    0.05970
 21 Pd   -0.02818    0.00279   -0.01334
 22 Pd    0.01342    0.01176   -0.05787
 23 Pd   -0.09334    0.07048   -0.03618
 24 Pd    0.06547   -0.05030    0.04816
 25 Pd   -0.00760    0.02246    0.07138
 26 Pd   -0.02007    0.06426    0.02342
 27 Pd   -0.05583    0.00783    0.03103
 28 Pd   -0.03446    0.02443    0.00534
 29 Au   -0.00857   -0.02354   -0.10785
 30 Pd    0.03235    0.08877    0.04626
 31 Pd   -0.02244   -0.04889    0.06167
 32 Au    0.02913    0.02902    0.04117
 33 Pd   -0.01220   -0.01951   -0.03708
 34 Pd   -0.05572   -0.00567   -0.10074
 35 Pd    0.02294    0.00846   -0.06660
 36 Pd    0.01601    0.00977    0.05902
 37 Pd   -0.00266   -0.05674    0.03792
 38 Pd    0.03873    0.01131   -0.02753
 39 Pd   -0.01817    0.01961    0.05391
 40 Pd   -0.02800   -0.05202   -0.14077
 41 Pd   -0.01756    0.02377   -0.08597
 42 Pd    0.01940   -0.00971    0.07846
 43 Pd    0.01952    0.00202    0.07639
 44 Pd    0.00611   -0.00146    0.03545
 45 Pd    0.00807    0.01404   -0.00789
 46 Pd   -0.02559    0.01109   -0.05334
 47 Pd    0.01281    0.00727   -0.05216

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.319121   -0.037660    9.961456    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068287    2.176731   10.068763    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.608297    4.046450   10.732210    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.796401    1.788045   10.700925    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261892    3.686979   11.597339    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.478791    1.464673   11.543053    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.961394    3.310830   12.485983    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151993    1.115893   12.483086    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709767    2.921795   13.309700    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.932357    0.718895   13.302446    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380414    2.559654   14.111723    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587568    0.352990   14.128585    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088780    2.179255   14.936746    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.256982    0.009371   14.928216    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786146    1.841418   15.738041    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559217    4.051384   15.735588    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.478068    1.445881   16.531822    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.292715    3.661717   16.552487    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.172038    1.059975   17.528773    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.023002    3.325691   17.435324    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.905153    0.752342   18.281950    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704012    2.950675   18.161841    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595973    0.376356   18.906437    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.307642    2.594397   18.952067    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.904761    4.394536   10.057973    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666877    6.598144   10.086336    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179889    8.444674   10.818177    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.365030    6.228180   10.824450    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856440    8.057987   11.608189    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.067703    5.892798   11.461829    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.524725    7.699959   12.480687    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766623    5.522117   12.497655    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.281948    7.328389   13.293144    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480376    5.108752   13.304856    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.000321    6.956292   14.126909    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176827    4.771193   14.119349    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673566    6.593028   14.929694    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876975    4.409266   14.939856    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.350175    6.256186   15.753256    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.181981    8.432064   15.750668    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.109465    5.861733   16.532119    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898745    8.039586   16.543294    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789786    5.487008   17.440318    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.556011    7.656375   17.437457    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.460497    5.140625   18.188150    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.283303    7.289655   18.175469    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.171966    4.804102   18.934151    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.974424    6.949466   18.903151    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:25:10  -138.770891  -2.31
iter:   2 17:26:12  -143.298843  -2.38  -2.43
iter:   3 17:27:14  -138.566038  -2.78  -1.95
iter:   4 17:28:15  -138.351427  -3.50  -2.60
iter:   5 17:29:17  -138.348251c -4.05  -3.08
iter:   6 17:30:18  -138.341259c -4.53  -3.11
iter:   7 17:31:20  -138.338617c -4.61  -3.26
iter:   8 17:32:22  -138.340611c -5.04  -3.42
iter:   9 17:33:23  -138.338087c -5.11  -3.45
iter:  10 17:34:25  -138.338128c -5.42  -3.43
iter:  11 17:35:26  -138.337211c -5.47  -3.64
iter:  12 17:36:29  -138.336986c -5.79  -3.80
iter:  13 17:37:30  -138.336966c -6.14  -3.81
iter:  14 17:38:31  -138.337361c -6.24  -3.90
iter:  15 17:39:34  -138.336609c -6.37  -4.05c
iter:  16 17:40:36  -138.337239c -6.41  -3.89
iter:  17 17:41:39  -138.336927c -6.65  -4.19c
iter:  18 17:42:40  -138.336902c -7.02  -4.34c
iter:  19 17:43:42  -138.336941c -7.15  -4.39c
iter:  20 17:44:44  -138.337067c -7.09  -4.49c
iter:  21 17:45:45  -138.336802c -7.52c -4.54c

Converged after 21 iterations.

Dipole moment: (-157.414806, -1.363953, 0.070700) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.627696
Potential:      +37.019298
External:        +0.000000
XC:             +70.985367
Entropy (-ST):   -2.602385
Local:           -3.412580
--------------------------
Free energy:   -139.637995
Extrapolated:  -138.336802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38556    1.45532
  0   358     -0.37394    1.40809
  0   359     -0.35583    1.32994
  0   360     -0.33393    1.22911

  1   357     -0.32393    1.18124
  1   358     -0.30861    1.10625
  1   359     -0.29626    1.04488
  1   360     -0.28163    0.97176


Fermi level: -0.28728

No gap

Forces in eV/Ang:
  0 Au   -0.00480   -0.00345    0.00764
  1 Pd   -0.01656    0.02724    0.04474
  2 Au    0.02440   -0.01992    0.01571
  3 Au    0.00350    0.01443   -0.01390
  4 Pd    0.02760    0.00224    0.03062
  5 Au    0.03950   -0.01848   -0.04773
  6 Au   -0.01940   -0.03301    0.03969
  7 Pd   -0.00876   -0.00441    0.05203
  8 Pd   -0.01213   -0.03243   -0.07985
  9 Pd   -0.05256    0.04742   -0.02099
 10 Pd    0.00009    0.00893   -0.07882
 11 Pd    0.00263    0.01902   -0.07120
 12 Pd    0.00056   -0.01093    0.04621
 13 Pd    0.06207   -0.01091    0.08140
 14 Pd    0.02318   -0.02296   -0.00006
 15 Pd    0.03768   -0.03252   -0.02796
 16 Pd    0.04201    0.01955   -0.05783
 17 Au    0.00429   -0.00860   -0.04177
 18 Au   -0.03165    0.03978    0.07519
 19 Pd   -0.04721   -0.00970    0.04114
 20 Au   -0.00487   -0.01001    0.02755
 21 Pd   -0.04136   -0.02088    0.00298
 22 Pd   -0.00381    0.01498    0.00107
 23 Pd   -0.02590    0.04680    0.00274
 24 Pd    0.01735   -0.03787    0.00715
 25 Pd   -0.02882    0.00943    0.03245
 26 Pd   -0.01726    0.00707    0.03514
 27 Pd   -0.02279    0.00381    0.05064
 28 Pd   -0.01277   -0.00280    0.00911
 29 Au   -0.00886   -0.02188   -0.01952
 30 Pd    0.04064    0.03495    0.05564
 31 Pd    0.00215   -0.01230    0.02943
 32 Au    0.01056    0.02228   -0.01289
 33 Pd   -0.01898    0.03448   -0.03677
 34 Pd   -0.02978    0.01089   -0.10138
 35 Pd   -0.00560   -0.01267   -0.09424
 36 Pd   -0.00391    0.00574    0.03627
 37 Pd    0.03769   -0.05678    0.04076
 38 Pd    0.03929   -0.05359   -0.01676
 39 Pd    0.00921    0.01631    0.03502
 40 Pd   -0.02231   -0.02372   -0.07495
 41 Pd   -0.03066    0.02256   -0.08033
 42 Pd   -0.01675    0.00984    0.00920
 43 Pd    0.01286    0.02182    0.03146
 44 Pd    0.04733   -0.00088    0.00104
 45 Pd    0.02247    0.02156    0.01100
 46 Pd   -0.01620   -0.01735   -0.01922
 47 Pd   -0.00188    0.01886   -0.01030

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.325236   -0.045773    9.957639    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063978    2.177829   10.089296    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.614036    4.041420   10.723139    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.798789    1.786291   10.681091    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263983    3.692041   11.597757    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.483542    1.461837   11.519378    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.958445    3.307762   12.498781    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144581    1.116410   12.496566    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710065    2.913440   13.292271    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.929182    0.726326   13.298798    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379859    2.560245   14.098301    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588250    0.355219   14.116676    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089750    2.173792   14.953610    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266678    0.009573   14.948509    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787216    1.837136   15.742408    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.563272    4.048433   15.731852    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487966    1.447582   16.515373    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.297280    3.656046   16.542281    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.166502    1.061407   17.566903    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.021407    3.325979   17.452729    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.904105    0.754726   18.299674    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697808    2.950171   18.157126    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.597163    0.380554   18.889517    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.288898    2.609263   18.942498    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.915239    4.385265   10.069624    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661686    6.601484   10.106050    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175813    8.450073   10.825427    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.357345    6.229852   10.835536    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850510    8.058780   11.606000    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.063765    5.892735   11.431343    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.528071    7.710921   12.494415    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764809    5.519795   12.510612    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.286079    7.331512   13.292595    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.476422    5.110527   13.300372    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.995787    6.955835   14.108724    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177048    4.772089   14.102808    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674910    6.593756   14.940891    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.883298    4.399752   14.951168    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.353344    6.251572   15.752148    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.183195    8.437175   15.763011    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.109351    5.855739   16.510425    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.896177    8.041532   16.525505    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.791192    5.486955   17.454216    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.557906    7.654445   17.454309    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.464567    5.141906   18.188890    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.287819    7.288671   18.174095    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.167375    4.807278   18.918193    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.974889    6.950976   18.884017    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:47:17  -138.561381  -2.32
iter:   2 17:48:19  -140.580286  -2.71  -2.61
iter:   3 17:49:21  -138.424022  -3.07  -2.09
iter:   4 17:50:24  -138.367506  -3.83  -2.86
iter:   5 17:51:26  -138.361190c -4.38  -3.12
iter:   6 17:52:28  -138.359860c -4.54  -3.20
iter:   7 17:53:30  -138.358048c -4.75  -3.31
iter:   8 17:54:33  -138.358547c -5.02  -3.46
iter:   9 17:55:35  -138.357839c -5.23  -3.61
iter:  10 17:56:38  -138.357988c -5.40  -3.49
iter:  11 17:57:40  -138.357485c -5.64  -3.80
iter:  12 17:58:42  -138.357225c -5.96  -3.92
iter:  13 17:59:45  -138.357248c -6.13  -4.04c
iter:  14 18:00:45  -138.357011c -6.21  -4.19c
iter:  15 18:01:46  -138.357302c -6.64  -4.31c
iter:  16 18:02:48  -138.356969c -6.94  -4.29c
iter:  17 18:03:49  -138.357116c -7.18  -4.31c
iter:  18 18:04:51  -138.357159c -7.13  -4.40c
iter:  19 18:05:53  -138.357224c -7.21  -4.51c
iter:  20 18:06:54  -138.357200c -7.60c -4.65c

Converged after 20 iterations.

Dipole moment: (-157.047811, -0.752875, 0.068375) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.855476
Potential:      +37.173648
External:        +0.000000
XC:             +71.020623
Entropy (-ST):   -2.594346
Local:           -3.398822
--------------------------
Free energy:   -139.654373
Extrapolated:  -138.357200

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39313    1.45736
  0   358     -0.38043    1.40570
  0   359     -0.36123    1.32253
  0   360     -0.33988    1.22386

  1   357     -0.32977    1.17533
  1   358     -0.31245    1.09031
  1   359     -0.30448    1.05067
  1   360     -0.28730    0.96479


Fermi level: -0.29434

No gap

Forces in eV/Ang:
  0 Au   -0.01720    0.01613    0.01427
  1 Pd   -0.01124    0.02588   -0.01676
  2 Au    0.02405    0.01124    0.02763
  3 Au    0.00489   -0.01377    0.02772
  4 Pd    0.00666   -0.01597    0.01392
  5 Au    0.02864   -0.02347   -0.01988
  6 Au    0.01183   -0.00339    0.00284
  7 Pd    0.01689   -0.01388    0.01714
  8 Pd   -0.00305    0.00629   -0.01046
  9 Pd   -0.04423    0.01724    0.02523
 10 Pd   -0.00534    0.00260   -0.03829
 11 Pd    0.01539    0.01448   -0.03381
 12 Pd   -0.00165    0.01393    0.00558
 13 Pd    0.02590   -0.02292    0.02705
 14 Pd    0.04036   -0.01256   -0.03295
 15 Pd    0.02295   -0.03180   -0.03564
 16 Pd   -0.01647    0.00500    0.01001
 17 Au   -0.01406    0.01038   -0.03805
 18 Au   -0.01283    0.04141    0.01691
 19 Pd   -0.04802   -0.01501   -0.00722
 20 Au   -0.01485   -0.01185   -0.01191
 21 Pd   -0.02463   -0.01419    0.00432
 22 Pd   -0.01858    0.01145    0.02580
 23 Pd    0.02505    0.01083    0.03821
 24 Pd   -0.01705   -0.00901   -0.00823
 25 Pd   -0.01327   -0.01655   -0.00153
 26 Pd   -0.00647   -0.00522    0.00466
 27 Pd   -0.00929    0.00097    0.00954
 28 Pd    0.00781    0.00371    0.01742
 29 Au    0.02432   -0.03189    0.03824
 30 Pd    0.01047   -0.01783    0.02808
 31 Pd    0.01504   -0.00485   -0.01282
 32 Au   -0.00829    0.01782    0.03904
 33 Pd   -0.02905    0.03804   -0.00153
 34 Pd    0.00210    0.00854   -0.02627
 35 Pd   -0.01045   -0.02475   -0.03316
 36 Pd   -0.01151    0.00374    0.00176
 37 Pd    0.02246   -0.01854   -0.00657
 38 Pd    0.03425   -0.04009   -0.02069
 39 Pd    0.01053   -0.01607   -0.01599
 40 Pd   -0.00686    0.01131   -0.00248
 41 Pd   -0.01178    0.01475   -0.01551
 42 Pd   -0.01570    0.01318   -0.05626
 43 Pd    0.00421    0.02313   -0.02954
 44 Pd    0.01780    0.00763   -0.02311
 45 Pd    0.01020    0.03568    0.01292
 46 Pd    0.00164   -0.02227    0.02967
 47 Pd   -0.01221    0.01981    0.02120

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.323451   -0.044223    9.959419    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.062787    2.180619   10.087756    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.616185    4.041750   10.726694    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.799481    1.785626   10.684588    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264901    3.690520   11.599718    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.486421    1.459530   11.517641    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.959970    3.307321   12.499281    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146095    1.114717   12.498440    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709517    2.913783   13.289415    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.924394    0.728532   13.300493    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379321    2.560546   14.093763    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589846    0.356968   14.112171    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089354    2.175130   14.955126    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270019    0.007312   14.952139    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791080    1.835473   15.739725    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566174    4.044964   15.728371    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487118    1.448480   16.515828    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.296112    3.656489   16.537987    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.165258    1.066023   17.568224    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.016001    3.323954   17.451987    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.902313    0.753549   18.298014    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694940    2.948584   18.157699    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595351    0.381713   18.892585    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.291322    2.610705   18.946549    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.913763    4.383882   10.068733    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660185    6.600078   10.105667    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174888    8.449688   10.826270    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.356323    6.230164   10.836931    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851102    8.059421   11.608073    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.065995    5.889208   11.436088    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.529862    7.709881   12.497412    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766048    5.518513   12.509506    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.285619    7.333244   13.296136    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.473517    5.114461   13.299560    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.995210    6.956544   14.104718    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176199    4.769843   14.098406    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673844    6.594187   14.941576    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.885515    4.397388   14.950664    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.357293    6.247264   15.749814    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.184143    8.435900   15.762116    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.108197    5.856537   16.509246    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.894491    8.043426   16.523388    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789596    5.488328   17.448612    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.558552    7.657087   17.451409    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.466656    5.142577   18.186824    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.288964    7.292708   18.175461    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.167392    4.804759   18.921426    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973760    6.953128   18.886621    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:08:25  -138.484014  -3.35
iter:   2 18:09:26  -140.129172  -2.92  -2.69
iter:   3 18:10:27  -138.364591  -3.31  -2.15
iter:   4 18:11:29  -138.362545  -4.57  -3.28
iter:   5 18:12:31  -138.361547c -5.19  -3.48
iter:   6 18:13:32  -138.361512c -5.62  -3.46
iter:   7 18:14:33  -138.361238c -5.64  -3.71
iter:   8 18:15:32  -138.361281c -5.90  -3.87
iter:   9 18:16:25  -138.361786c -6.29  -3.98
iter:  10 18:17:15  -138.361360c -6.36  -4.05c
iter:  11 18:18:04  -138.361292c -6.51  -4.22c
iter:  12 18:18:56  -138.361525c -6.74  -4.33c
iter:  13 18:19:49  -138.361233c -7.21  -4.33c
iter:  14 18:20:42  -138.361320c -7.39  -4.55c
iter:  15 18:21:35  -138.361322c -7.41c -4.62c

Converged after 15 iterations.

Dipole moment: (-157.077263, -0.591402, 0.065821) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.613306
Potential:      +36.948625
External:        +0.000000
XC:             +70.999233
Entropy (-ST):   -2.595843
Local:           -3.397953
--------------------------
Free energy:   -139.659244
Extrapolated:  -138.361322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39305    1.46100
  0   358     -0.37972    1.40691
  0   359     -0.36054    1.32391
  0   360     -0.33916    1.22521

  1   357     -0.32939    1.17836
  1   358     -0.31119    1.08904
  1   359     -0.30351    1.05082
  1   360     -0.28568    0.96175


Fermi level: -0.29334

No gap

Forces in eV/Ang:
  0 Au   -0.00679    0.00473    0.01885
  1 Pd   -0.00269    0.01112    0.00828
  2 Au    0.00502    0.00042    0.01562
  3 Au   -0.00130   -0.00775    0.02382
  4 Pd    0.00253   -0.01043    0.00804
  5 Au    0.01029   -0.00826   -0.01466
  6 Au    0.00432   -0.01425   -0.00477
  7 Pd    0.01221    0.00064    0.01031
  8 Pd    0.00772   -0.00426   -0.01058
  9 Pd   -0.01451    0.00553    0.01561
 10 Pd   -0.00190   -0.01167   -0.02301
 11 Pd    0.01309    0.00792   -0.01283
 12 Pd    0.00285    0.00013    0.00452
 13 Pd    0.00361    0.00210    0.02484
 14 Pd    0.01470   -0.00326   -0.01379
 15 Pd    0.00443   -0.01355   -0.01195
 16 Pd   -0.00406    0.00044    0.01190
 17 Au   -0.01437    0.00942    0.00172
 18 Au   -0.01040    0.02015    0.01337
 19 Pd   -0.01591   -0.00381   -0.00533
 20 Au   -0.00686    0.00137   -0.01109
 21 Pd   -0.01214    0.00427   -0.00913
 22 Pd   -0.01262    0.00948    0.00022
 23 Pd    0.00235    0.01771    0.00665
 24 Pd    0.00419   -0.01588    0.00235
 25 Pd   -0.00802   -0.00945    0.01459
 26 Pd   -0.00181   -0.00921    0.01857
 27 Pd    0.00784    0.00630    0.02121
 28 Pd    0.00025   -0.00033    0.01085
 29 Au   -0.00127    0.00180    0.03209
 30 Pd    0.00090   -0.00979    0.01324
 31 Pd    0.00801    0.00372   -0.00634
 32 Au    0.00044   -0.00303    0.00589
 33 Pd   -0.00690    0.01636    0.00257
 34 Pd    0.00865   -0.00016   -0.00561
 35 Pd   -0.00130   -0.00887   -0.01719
 36 Pd   -0.00470    0.00089    0.00417
 37 Pd    0.00568   -0.00492    0.00104
 38 Pd    0.01040   -0.01824    0.00440
 39 Pd    0.00453    0.00034    0.00509
 40 Pd    0.00177   -0.00072    0.00449
 41 Pd   -0.00234    0.00839   -0.00247
 42 Pd   -0.00620    0.00017   -0.03549
 43 Pd    0.00512    0.01254   -0.01474
 44 Pd    0.00169    0.00456   -0.02934
 45 Pd   -0.00133    0.01175    0.00032
 46 Pd   -0.00342   -0.00673   -0.00635
 47 Pd   -0.00459    0.00681   -0.00557

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    27.886    27.886   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    103.082   103.082   1.1% |
Hamiltonian:                                21.907     0.091   0.0% |
 Atomic:                                     8.158     6.975   0.1% |
  XC Correction:                             1.183     1.183   0.0% |
 Calculate atomic Hamiltonians:              9.027     9.027   0.1% |
 Communicate:                                0.011     0.011   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.041     0.041   0.0% |
 XC 3D grid:                                 4.577     4.577   0.0% |
LCAO initialization:                       111.554     0.297   0.0% |
 LCAO eigensolver:                           6.089     0.002   0.0% |
  Calculate projections:                     0.045     0.045   0.0% |
  DenseAtomicCorrection:                     0.045     0.045   0.0% |
  Distribute overlap matrix:                 0.633     0.633   0.0% |
  Orbital Layouts:                           0.384     0.384   0.0% |
  Potential matrix:                          4.903     4.903   0.1% |
  Sum over cells:                            0.077     0.077   0.0% |
 LCAO to grid:                             103.943   103.943   1.1% |
 Set positions (LCAO WFS):                   1.224     0.272   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.680     0.680   0.0% |
  ST tci:                                    0.216     0.216   0.0% |
  mktci:                                     0.054     0.054   0.0% |
PWDescriptor:                                0.784     0.784   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                9066.316   564.092   6.0% |-|
 Davidson:                                7354.084  1363.078  14.5% |-----|
  Apply H:                                 732.894   719.166   7.7% |--|
   HMM T:                                   13.728    13.728   0.1% |
  Subspace diag:                          1264.979     0.038   0.0% |
   calc_h_matrix:                          941.489   216.928   2.3% ||
    Apply H:                               724.562   710.482   7.6% |--|
     HMM T:                                 14.079    14.079   0.2% |
   diagonalize:                             25.179    25.179   0.3% |
   rotate_psi:                             298.272   298.272   3.2% ||
  calc. matrices:                         2773.698  1321.447  14.1% |-----|
   Apply H:                               1452.251  1424.853  15.2% |-----|
    HMM T:                                  27.398    27.398   0.3% |
  diagonalize:                             667.742   667.742   7.1% |--|
  rotate_psi:                              551.694   551.694   5.9% |-|
 Density:                                  724.429     0.007   0.0% |
  Atomic density matrices:                   1.519     1.519   0.0% |
  Mix:                                     282.278   282.278   3.0% ||
  Multipole moments:                         0.111     0.111   0.0% |
  Pseudo density:                          440.515   440.508   4.7% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              398.890     2.010   0.0% |
  Atomic:                                   59.546    31.249   0.3% |
   XC Correction:                           28.297    28.297   0.3% |
  Calculate atomic Hamiltonians:           228.972   228.972   2.4% ||
  Communicate:                               0.055     0.055   0.0% |
  Poisson:                                   1.016     1.016   0.0% |
  XC 3D grid:                              107.291   107.291   1.1% |
 Orthonormalize:                            24.822     0.003   0.0% |
  calc_s_matrix:                             4.436     4.436   0.0% |
  inverse-cholesky:                          0.311     0.311   0.0% |
  projections:                              13.683    13.683   0.1% |
  rotate_psi_s:                              6.389     6.389   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      46.406    46.406   0.5% |
-------------------------------------------------------------------
Total:                                              9377.967 100.0%

Memory usage: 1.33 GiB
Date: Fri Mar 24 18:21:51 2023
