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

User:   lacmarco@node492.cluster
Date:   Wed Mar 22 20:25:16 2023
Arch:   x86_64
Pid:    19617
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -9864478.573103

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.39 MiB
  Calculator: 685.25 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 594.95 MiB
      Arrays psit_nG: 272.75 MiB
      Eigensolver: 304.02 MiB
      Projections: 2.77 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 47
Number of atomic orbitals: 537
Number of bands in calculation: 429
Number of valence electrons: 707
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Pd        
                   Au             Pd              
             Au     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                APd            PPd                
          Au             Pd             Pd        
                   Au     Pd      Pd              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          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 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 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 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 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 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 20:29:09  -173.964343
iter:   2 20:30:35  -162.816393  -1.31  -1.20
iter:   3 20:32:02  -167.659688  -1.50  -1.26
iter:   4 20:33:30  -170.005400  -1.15  -1.26
iter:   5 20:34:58  -152.731469  -0.68  -1.29
iter:   6 20:36:25  -142.365272  -1.58  -1.66
iter:   7 20:37:51  -136.773982  -1.79  -1.78
iter:   8 20:39:18  -135.857182  -2.38  -1.82
iter:   9 20:40:44  -136.513976  -2.27  -1.90
iter:  10 20:42:10  -134.786210  -2.39  -1.95
iter:  11 20:43:37  -134.437379  -2.98  -2.09
iter:  12 20:45:04  -134.328258  -2.97  -2.16
iter:  13 20:46:32  -134.278001c -3.06  -2.22
iter:  14 20:47:59  -134.146183c -3.05  -2.25
iter:  15 20:49:27  -134.847556  -3.19  -2.33
iter:  16 20:50:54  -134.008243  -3.06  -2.22
iter:  17 20:52:22  -133.992567  -3.74  -2.53
iter:  18 20:53:50  -133.998741c -3.78  -2.62
iter:  19 20:55:17  -133.988989c -4.12  -2.70
iter:  20 20:56:45  -133.973818c -3.96  -2.72
iter:  21 20:58:13  -133.974154c -4.10  -2.87
iter:  22 20:59:42  -133.965276c -4.68  -2.95
iter:  23 21:01:10  -133.958429c -4.82  -3.02
iter:  24 21:02:41  -133.956805c -4.74  -3.24
iter:  25 21:04:08  -133.957662c -4.89  -3.46
iter:  26 21:05:35  -133.955854c -5.89  -3.53
iter:  27 21:07:02  -133.956330c -5.99  -3.66
iter:  28 21:08:29  -133.955651c -5.65  -3.69
iter:  29 21:09:56  -133.956102c -6.29  -3.82
iter:  30 21:11:23  -133.955815c -6.68  -3.87
iter:  31 21:12:50  -133.955825c -6.61  -3.98
iter:  32 21:14:18  -133.955741c -6.32  -4.10c
iter:  33 21:15:45  -133.955913c -7.25  -4.21c
iter:  34 21:17:13  -133.955646c -7.22  -4.21c
iter:  35 21:18:41  -133.955867c -6.95  -4.22c
iter:  36 21:20:08  -133.955795c -7.16  -4.41c
iter:  37 21:21:36  -133.955836c -7.73c -4.62c

Converged after 37 iterations.

Dipole moment: (-158.110908, -1.149794, 0.100549) |e|*Ang

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

Kinetic:       -218.677498
Potential:      +18.166348
External:        +0.000000
XC:             +71.489894
Entropy (-ST):   -2.665397
Local:           -3.601882
--------------------------
Free energy:   -135.288535
Extrapolated:  -133.955836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.46821    1.50839
  0   352     -0.44039    1.39814
  0   353     -0.43072    1.35670
  0   354     -0.40083    1.21996

  1   351     -0.40273    1.22902
  1   352     -0.39773    1.20520
  1   353     -0.37831    1.11060
  1   354     -0.36842    1.06153


Fermi level: -0.35610

No gap

Forces in eV/Ang:
  0 Pd   -0.00434   -0.14525    0.44084
  1 Au    0.00439    0.00268   -0.04875
  2 Pd   -0.05320    0.03197   -0.14346
  3 Pd    0.13675   -0.01653   -0.12124
  4 Pd   -0.01532    0.03779   -0.27745
  5 Pd    0.05960   -0.09329   -0.33119
  6 Pd   -0.20805    0.32029   -0.04916
  7 Pd   -0.30268   -0.04237    0.05593
  8 Au    0.04033   -0.04403   -0.44216
  9 Au   -0.16904   -0.33476   -0.19923
 10 Pd    0.33832   -0.29147    0.01317
 11 Pd    0.35204   -0.29096    0.08858
 12 Pd   -0.29426    0.12694    0.01085
 13 Pd   -0.02812    0.01754   -0.07415
 14 Au   -0.28610   -0.31170    0.17308
 15 Au    0.29552    0.09342   -0.21257
 16 Pd    0.44392   -0.33439    0.08481
 17 Pd    0.44225   -0.05414    0.15427
 18 Pd    0.02211    0.01794    0.17404
 19 Pd   -0.30691   -0.05998    0.09372
 20 Pd   -0.11857   -0.21472    0.01700
 21 Au   -0.11527   -0.24336    0.87519
 22 Pd   -0.04328   -0.00141   -0.41482
 23 Pd   -0.09398   -0.18137   -0.48523
 24 Pd    0.10416    0.05209    0.42033
 25 Pd    0.07069   -0.03940    0.47899
 26 Pd   -0.01793   -0.20913    0.01810
 27 Pd    0.02279    0.11608    0.00954
 28 Pd    0.07611   -0.07969   -0.33296
 29 Pd   -0.02196    0.05198   -0.22356
 30 Pd   -0.09474    0.19426   -0.12679
 31 Pd   -0.27626    0.22350   -0.18061
 32 Pd    0.05204   -0.03701    0.00408
 33 Au    0.27449    0.24484   -0.23621
 34 Pd    0.07541   -0.15903    0.03742
 35 Pd    0.19377   -0.02366    0.17216
 36 Pd   -0.13903    0.37992   -0.20970
 37 Pd   -0.45028    0.22559   -0.20521
 38 Pd    0.25298    0.27955    0.04645
 39 Pd   -0.23406   -0.17944    0.14134
 40 Pd   -0.19376   -0.08836    0.13625
 41 Pd    0.04599   -0.13247    0.09798
 42 Au   -0.49502    0.32677    0.64843
 43 Pd    0.11833    0.21870    0.19008
 44 Au    0.48479    0.26764    0.53493
 45 Pd    0.09537    0.03373   -0.26040
 46 Pd   -0.04053    0.34531   -0.52463

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.280452   -0.014525   10.044084    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076511    2.198913    9.995125    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582787    4.034046   10.805041    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806595    1.830551   10.807262    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279354    3.668187   11.611029    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491660    1.456434   11.605654    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952860    3.329996   12.453244    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148211    1.095085   12.463753    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.694547    2.927123   13.233331    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.878424    0.699406   13.257623    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.417124    2.535939   14.098250    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.623310    0.337345   14.105791    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.046646    2.211339   14.917405    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278074    0.001754   14.908904    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.764310    1.801034   15.753014    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.617658    4.040191   15.714450    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.530092    1.432324   16.563574    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325111    3.658995   16.570520    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180690    1.101117   17.391884    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.942974    3.291970   17.383851    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883470    0.711410   18.195567    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.678986    2.907191   18.281385    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583779    0.366300   18.971770    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373895    2.546949   18.964730    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881675    4.402499   10.042033    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673513    6.591995   10.047899    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176686    8.407226   10.821197    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385571    6.241102   10.820340    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.878870    8.053729   11.605477    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.073876    5.868251   11.616417    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.554564    7.714684   12.445481    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741225    5.518963   12.440099    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286090    7.325116   13.277954    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.513149    5.154655   13.253926    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.981206    6.946473   14.100675    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.197856    4.761365   14.114149    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.652542    6.633927   14.895350    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.826230    4.419849   14.895798    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.408591    6.257449   15.740351    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.155073    8.410196   15.749840    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.056696    5.854217   16.568718    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.875858    8.048451   16.564891    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.719349    5.529290   17.439322    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575870    7.717127   17.393487    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.534179    5.156936   18.247359    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.290423    7.332190   18.167827    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.969612    6.996907   18.960790    ( 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 21:23:47  -142.725877  -1.19
iter:   2 21:25:18  -157.441753  -1.43  -1.82
iter:   3 21:26:49  -137.923174  -1.86  -1.59
iter:   4 21:28:20  -135.356128  -2.38  -2.00
iter:   5 21:29:51  -134.985777  -2.59  -2.25
iter:   6 21:31:21  -135.042313  -2.64  -2.31
iter:   7 21:32:52  -134.441912  -3.37  -2.30
iter:   8 21:34:24  -134.416386  -3.62  -2.70
iter:   9 21:35:56  -134.408640c -4.08  -2.81
iter:  10 21:37:29  -134.405940c -4.35  -2.89
iter:  11 21:39:04  -134.402195c -4.45  -2.98
iter:  12 21:40:40  -134.398315c -4.45  -3.05
iter:  13 21:42:16  -134.400836c -4.87  -3.23
iter:  14 21:43:53  -134.397917c -5.09  -3.27
iter:  15 21:45:29  -134.397004c -5.01  -3.32
iter:  16 21:47:07  -134.396486c -5.28  -3.56
iter:  17 21:48:43  -134.396079c -5.49  -3.69
iter:  18 21:50:21  -134.396213c -5.86  -3.68
iter:  19 21:51:58  -134.396337c -5.95  -3.81
iter:  20 21:53:35  -134.395586c -6.19  -3.82
iter:  21 21:55:10  -134.395790c -6.33  -3.87
iter:  22 21:56:44  -134.395722c -6.57  -4.03c
iter:  23 21:58:19  -134.395618c -6.78  -4.11c
iter:  24 21:59:54  -134.395745c -6.76  -4.18c
iter:  25 22:01:30  -134.395738c -6.98  -4.18c
iter:  26 22:03:05  -134.395449c -6.92  -4.29c
iter:  27 22:04:39  -134.395690c -7.09  -4.17c
iter:  28 22:06:14  -134.395667c -7.32  -4.45c
iter:  29 22:07:49  -134.395623c -7.51c -4.55c

Converged after 29 iterations.

Dipole moment: (-160.717552, -1.424540, 0.084003) |e|*Ang

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

Kinetic:       -230.881279
Potential:      +28.801284
External:        +0.000000
XC:             +72.551295
Entropy (-ST):   -2.661519
Local:           -3.536163
--------------------------
Free energy:   -135.726382
Extrapolated:  -134.395623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.47758    1.49207
  0   352     -0.45239    1.39087
  0   353     -0.44310    1.35081
  0   354     -0.41498    1.22201

  1   351     -0.41316    1.21332
  1   352     -0.40507    1.17440
  1   353     -0.39277    1.11423
  1   354     -0.38174    1.05948


Fermi level: -0.36983

No gap

Forces in eV/Ang:
  0 Pd    0.03651   -0.07689    0.19318
  1 Au    0.04530   -0.06352    0.04262
  2 Pd    0.03848    0.02868   -0.11394
  3 Pd   -0.00008   -0.07610   -0.11009
  4 Pd   -0.04918    0.02958   -0.18956
  5 Pd   -0.03595    0.01698   -0.23605
  6 Pd   -0.12535   -0.01441    0.00232
  7 Pd   -0.03067    0.03775   -0.01196
  8 Au    0.00641   -0.06691    0.05588
  9 Au    0.01709   -0.00262   -0.01169
 10 Pd   -0.00739    0.01044   -0.05622
 11 Pd   -0.05056    0.07416   -0.01573
 12 Pd    0.02004   -0.06918   -0.05184
 13 Pd    0.11264   -0.08250   -0.00760
 14 Au    0.06226    0.10786   -0.02764
 15 Au   -0.09787    0.03022    0.18627
 16 Pd    0.01536    0.04689   -0.09682
 17 Pd    0.03529    0.06847    0.11107
 18 Pd    0.11831   -0.04061    0.13140
 19 Pd    0.02924   -0.05480    0.11418
 20 Pd   -0.13168   -0.02931    0.04596
 21 Au   -0.10958    0.18207    0.16981
 22 Pd   -0.01641   -0.06195   -0.19449
 23 Pd   -0.03451   -0.10167   -0.28195
 24 Pd    0.05634    0.00141    0.19911
 25 Pd    0.07497   -0.03045    0.21495
 26 Pd   -0.00371   -0.06332   -0.05492
 27 Pd    0.05020    0.03683   -0.05795
 28 Pd   -0.02962    0.05984   -0.21084
 29 Pd   -0.10617    0.07100   -0.14916
 30 Pd   -0.03574    0.04725    0.03113
 31 Pd   -0.02122    0.08233    0.07713
 32 Pd    0.02944   -0.02388    0.00774
 33 Au    0.03885    0.01470   -0.03795
 34 Pd   -0.04069    0.03990    0.00499
 35 Pd   -0.08264    0.03529    0.00261
 36 Pd    0.03774   -0.08485    0.05095
 37 Pd    0.12121   -0.02085    0.09051
 38 Pd   -0.05546   -0.00462    0.01289
 39 Pd   -0.06574   -0.01288   -0.04567
 40 Pd   -0.09614   -0.07411    0.08580
 41 Pd    0.00153   -0.01010   -0.14337
 42 Au    0.22031   -0.26377    0.21695
 43 Pd    0.11623   -0.06460    0.11961
 44 Au    0.07421    0.02150    0.10111
 45 Pd    0.03689    0.05508   -0.03520
 46 Pd   -0.16691    0.28800   -0.13577

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284534   -0.026050   10.074480    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.081760    2.191719    9.999060    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586167    4.037924   10.789325    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809180    1.821559   10.792407    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273454    3.672278   11.584146    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488690    1.456600   11.572449    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.934617    3.334429   12.452575    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138970    1.098587   12.463451    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.696043    2.918657   13.231315    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.877166    0.692756   13.252510    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.422701    2.531600   14.092088    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.624223    0.340282   14.105677    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.043348    2.205857   14.911698    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290387   -0.007322   14.906631    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.765984    1.807421   15.753145    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.612103    4.045410   15.731661    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.540266    1.431328   16.554141    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.337526    3.665777   16.586115    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194602    1.096826   17.410172    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.940486    3.284582   17.398651    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.866202    0.703993   18.201131    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.664301    2.923339   18.317356    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581087    0.359207   18.941719    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368177    2.531912   18.923367    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890076    4.403648   10.072717    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683404    6.587775   10.081502    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175922    8.396036   10.815277    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391729    6.247505   10.813912    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.876935    8.059043   11.575114    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061352    5.877334   11.595163    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548690    7.723758   12.446626    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.733563    5.532593   12.445468    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290436    7.321690   13.278914    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.522788    5.160977   13.245116    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977996    6.948006   14.101955    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.192106    4.764941   14.117714    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654208    6.631458   14.897183    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.831510    4.421751   14.902228    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.407065    6.262226   15.742703    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.143135    8.405323   15.747313    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.042056    5.844088   16.581088    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.876904    8.044786   16.550400    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.735083    5.505406   17.476368    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.591371    7.713910   17.410735    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.551840    5.164466   18.269040    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.296439    7.339112   18.158872    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.949807    7.036304   18.935352    ( 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 22:10:05  -136.036480  -1.92
iter:   2 22:11:39  -138.758257  -2.11  -2.16
iter:   3 22:13:14  -136.569198  -2.37  -1.99
iter:   4 22:14:47  -134.605011  -3.15  -2.13
iter:   5 22:16:20  -134.553473  -3.50  -2.76
iter:   6 22:17:53  -134.536320c -4.13  -2.83
iter:   7 22:19:26  -134.526478c -4.33  -2.92
iter:   8 22:20:59  -134.520980c -4.21  -3.04
iter:   9 22:22:33  -134.517632c -4.69  -3.18
iter:  10 22:24:05  -134.519239c -5.12  -3.30
iter:  11 22:25:37  -134.516176c -5.08  -3.32
iter:  12 22:27:09  -134.516524c -5.28  -3.45
iter:  13 22:28:42  -134.515454c -5.27  -3.58
iter:  14 22:30:16  -134.515629c -5.86  -3.66
iter:  15 22:31:52  -134.515240c -6.04  -3.79
iter:  16 22:33:27  -134.515866c -6.02  -3.75
iter:  17 22:35:02  -134.514976c -6.07  -3.83
iter:  18 22:36:37  -134.515172c -6.41  -4.03c
iter:  19 22:38:13  -134.515017c -6.79  -4.18c
iter:  20 22:39:49  -134.515192c -6.63  -4.21c
iter:  21 22:41:25  -134.515039c -7.04  -4.38c
iter:  22 22:43:00  -134.515248c -7.13  -4.38c
iter:  23 22:44:36  -134.515134c -7.45c -4.38c

Converged after 23 iterations.

Dipole moment: (-159.572864, -0.525799, 0.077017) |e|*Ang

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

Kinetic:       -232.856237
Potential:      +30.339851
External:        +0.000000
XC:             +72.901648
Entropy (-ST):   -2.642164
Local:           -3.579314
--------------------------
Free energy:   -135.836216
Extrapolated:  -134.515134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.48549    1.47872
  0   352     -0.46278    1.38658
  0   353     -0.45426    1.34978
  0   354     -0.42612    1.22081

  1   351     -0.42193    1.20080
  1   352     -0.40969    1.14141
  1   353     -0.40566    1.12160
  1   354     -0.39041    1.04593


Fermi level: -0.38122

No gap

Forces in eV/Ang:
  0 Pd    0.04424   -0.03744    0.02271
  1 Au    0.04214   -0.06606    0.02340
  2 Pd    0.02928   -0.01451   -0.00999
  3 Pd   -0.01385   -0.03262   -0.04160
  4 Pd   -0.05285    0.02176   -0.12976
  5 Pd   -0.06884    0.06111   -0.13993
  6 Pd   -0.03171   -0.02710    0.06496
  7 Pd    0.03408    0.03194   -0.00014
  8 Au    0.01531    0.03583   -0.00440
  9 Au    0.03442    0.05383   -0.02871
 10 Pd   -0.08429    0.09301   -0.04004
 11 Pd   -0.04753    0.05712   -0.06569
 12 Pd    0.05869   -0.02682    0.01885
 13 Pd    0.01917   -0.03753    0.02327
 14 Au    0.03624    0.06218    0.05303
 15 Au    0.00333   -0.00996    0.08917
 16 Pd   -0.03727    0.04847   -0.15271
 17 Pd   -0.03651    0.02687   -0.00265
 18 Pd    0.05302   -0.01749    0.03966
 19 Pd    0.06071   -0.05000    0.07341
 20 Pd   -0.02689    0.14159   -0.03106
 21 Au   -0.07231    0.03002    0.08925
 22 Pd   -0.03198    0.00640   -0.13561
 23 Pd   -0.02656   -0.06980   -0.11439
 24 Pd    0.03281   -0.01588    0.09599
 25 Pd    0.05938   -0.02118    0.05154
 26 Pd    0.01376    0.01199   -0.04872
 27 Pd    0.03304   -0.01596   -0.04981
 28 Pd   -0.05422    0.06441   -0.11476
 29 Pd   -0.04689    0.02712   -0.06499
 30 Pd   -0.02588    0.00904    0.14985
 31 Pd    0.00453   -0.01480    0.16851
 32 Pd    0.00332    0.00634   -0.03108
 33 Au   -0.08074   -0.08917    0.01537
 34 Pd   -0.03337    0.01720   -0.01839
 35 Pd   -0.03544    0.00449   -0.02286
 36 Pd    0.04067   -0.08206    0.09048
 37 Pd    0.07015   -0.02437    0.09851
 38 Pd   -0.10436   -0.09961    0.00398
 39 Pd    0.07048    0.05576   -0.06213
 40 Pd    0.07966   -0.05444    0.04956
 41 Pd    0.01387   -0.07372   -0.14003
 42 Au    0.05196   -0.02570    0.13253
 43 Pd    0.03616   -0.06127    0.04506
 44 Au    0.06028   -0.01418    0.06026
 45 Pd   -0.02105    0.01477    0.04680
 46 Pd   -0.06685    0.09883   -0.06740

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293398   -0.039043   10.097272    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.090919    2.177944   10.003948    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591696    4.037728   10.778897    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809849    1.812108   10.777570    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262147    3.678074   11.547810    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477074    1.465298   11.530982    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.918754    3.336130   12.462081    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136474    1.104735   12.464006    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.699680    2.920081   13.224082    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.879980    0.694176   13.243087    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.415958    2.540891   14.083083    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.621480    0.347056   14.096207    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.047557    2.200727   14.912321    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298589   -0.017165   14.908410    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.768905    1.816279   15.763922    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.613926    4.047324   15.750935    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.544464    1.434409   16.526502    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.342822    3.672420   16.594596    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209590    1.092336   17.426898    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.945219    3.272503   17.418221    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.852687    0.720691   18.198839    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.644686    2.932251   18.358844    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574203    0.357059   18.901285    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.360170    2.511702   18.880407    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900411    4.402273   10.107141    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698242    6.581994   10.110836    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177563    8.390316   10.805049    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.400065    6.249270   10.803173    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868338    8.070735   11.538931    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.047968    5.886395   11.572419    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540714    7.731723   12.469581    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.727362    5.539131   12.472615    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293566    7.320711   13.274403    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.517611    5.152592   13.240654    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972169    6.949425   14.100048    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186324    4.766953   14.117822    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.659711    6.622020   14.909855    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.839391    4.421558   14.918293    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392851    6.251919   15.744980    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.146156    8.409821   15.738013    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.045860    5.829712   16.596288    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880184    8.029632   16.522712    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.744129    5.494807   17.522397    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.605585    7.705424   17.428070    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.575554    5.168949   18.295178    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.296952    7.344995   18.159084    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.929739    7.074109   18.906525    ( 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 22:46:52  -135.339252  -1.88
iter:   2 22:48:27  -135.113131  -2.40  -2.30
iter:   3 22:50:01  -135.246125c -2.92  -2.42
iter:   4 22:51:34  -134.657147  -3.34  -2.32
iter:   5 22:53:08  -134.605686  -3.93  -2.75
iter:   6 22:54:42  -134.599999c -4.15  -2.96
iter:   7 22:56:16  -134.594479c -4.30  -3.04
iter:   8 22:57:49  -134.592639c -4.43  -3.19
iter:   9 22:59:24  -134.593454c -4.87  -3.35
iter:  10 23:00:58  -134.594493c -4.99  -3.42
iter:  11 23:02:32  -134.592604c -5.14  -3.30
iter:  12 23:04:06  -134.591633c -5.34  -3.49
iter:  13 23:05:40  -134.591101c -5.66  -3.67
iter:  14 23:07:16  -134.591035c -5.85  -3.75
iter:  15 23:08:52  -134.591327c -5.91  -3.87
iter:  16 23:10:27  -134.590750c -6.17  -3.95
iter:  17 23:12:03  -134.590959c -6.30  -3.92
iter:  18 23:13:39  -134.590843c -6.45  -4.10c
iter:  19 23:15:14  -134.590744c -6.73  -4.20c
iter:  20 23:16:49  -134.590777c -6.90  -4.29c
iter:  21 23:18:24  -134.590870c -7.08  -4.37c
iter:  22 23:20:01  -134.590727c -7.27  -4.43c
iter:  23 23:21:38  -134.590878c -7.44c -4.34c

Converged after 23 iterations.

Dipole moment: (-157.757259, 0.928807, 0.070264) |e|*Ang

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

Kinetic:       -234.479037
Potential:      +31.565209
External:        +0.000000
XC:             +73.195635
Entropy (-ST):   -2.613854
Local:           -3.565758
--------------------------
Free energy:   -135.897806
Extrapolated:  -134.590878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.49588    1.46579
  0   352     -0.47558    1.38268
  0   353     -0.46812    1.35037
  0   354     -0.44086    1.22566

  1   351     -0.43425    1.19403
  1   352     -0.42203    1.13464
  1   353     -0.41652    1.10746
  1   354     -0.40100    1.03028


Fermi level: -0.39494

No gap

Forces in eV/Ang:
  0 Pd    0.01423   -0.00577   -0.05242
  1 Au    0.02794   -0.02252    0.00831
  2 Pd   -0.00243   -0.02215    0.01392
  3 Pd   -0.02457    0.03362   -0.01154
  4 Pd    0.00423   -0.01268   -0.04575
  5 Pd   -0.00669    0.01871   -0.03405
  6 Pd    0.01572   -0.00414    0.06775
  7 Pd    0.00144    0.03484    0.02896
  8 Au   -0.05534    0.03086    0.00695
  9 Au    0.04204    0.07695   -0.01125
 10 Pd   -0.00892    0.04805   -0.05894
 11 Pd   -0.04213    0.01637   -0.07490
 12 Pd    0.00654    0.02537    0.05222
 13 Pd   -0.02558    0.03533    0.03792
 14 Au    0.06939    0.01892   -0.00837
 15 Au   -0.01748   -0.04776    0.07569
 16 Pd   -0.04123   -0.02595   -0.12034
 17 Pd   -0.00460   -0.02448   -0.08731
 18 Pd   -0.05138   -0.00260   -0.06911
 19 Pd    0.00664    0.03545    0.03202
 20 Pd    0.04622    0.12520   -0.03999
 21 Au    0.02446    0.00023    0.03121
 22 Pd   -0.03758    0.03583   -0.09602
 23 Pd   -0.04086   -0.02835    0.02842
 24 Pd    0.01053   -0.02340    0.02905
 25 Pd    0.02334   -0.01439    0.00588
 26 Pd    0.02382    0.04883   -0.04290
 27 Pd   -0.01543   -0.04856    0.00975
 28 Pd   -0.00276   -0.01614   -0.01179
 29 Pd    0.04619   -0.03157    0.02223
 30 Pd   -0.00937   -0.01435    0.08615
 31 Pd   -0.01857   -0.01503    0.10416
 32 Pd   -0.05006   -0.00811   -0.02759
 33 Au   -0.04470   -0.01855   -0.00638
 34 Pd   -0.01510   -0.01544   -0.04971
 35 Pd    0.00353   -0.00684   -0.02251
 36 Pd   -0.00238   -0.03639    0.09000
 37 Pd    0.00980   -0.01528    0.09335
 38 Pd    0.03500   -0.04942    0.00728
 39 Pd    0.07354   -0.02236   -0.01756
 40 Pd    0.06655   -0.01210   -0.02789
 41 Pd    0.01628   -0.02384   -0.07801
 42 Au    0.01130    0.07438    0.05311
 43 Pd   -0.04310   -0.00899   -0.02122
 44 Au   -0.00513   -0.07246    0.03247
 45 Pd   -0.01599    0.00579    0.01464
 46 Pd    0.00920   -0.02264    0.02485

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297745   -0.044602   10.101016    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.097287    2.170983   10.006664    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593072    4.035580   10.775631    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807429    1.812848   10.770329    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259313    3.678403   11.529547    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473368    1.469413   11.511994    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.914103    3.337006   12.472498    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134256    1.111015   12.467802    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.693674    2.922768   13.222756    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.885546    0.702808   13.238650    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.414714    2.547901   14.072651    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616011    0.350804   14.084781    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048421    2.202044   14.918100    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299167   -0.016273   14.913140    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.778396    1.821371   15.765233    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.611339    4.042635   15.767392    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.542248    1.431276   16.503915    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.345891    3.671818   16.588103    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208597    1.090341   17.424905    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.946336    3.273185   17.429007    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.852649    0.738565   18.194275    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.641087    2.936759   18.378422    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567493    0.359927   18.875104    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.352234    2.501137   18.867497    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.905444    4.399259   10.123678    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.706064    6.578196   10.123946    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180782    8.393207   10.796457    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.400917    6.244677   10.801085    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.865947    8.071948   11.524363    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.048874    5.885881   11.566640    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536767    7.733296   12.485351    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.722137    5.541157   12.492241    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.288644    7.318841   13.270139    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.512795    5.149837   13.237168    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968547    6.947887   14.093584    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184734    4.767107   14.115753    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660712    6.615335   14.924062    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.842808    4.420099   14.934439    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.394341    6.244595   15.746829    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.153831    8.406880   15.733543    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.052361    5.823359   16.598153    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883153    8.022732   16.504622    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.749790    5.498157   17.545694    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.605851    7.702156   17.432131    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.583293    5.162197   18.308957    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.296166    7.348191   18.159187    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.923260    7.086234   18.898841    ( 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 23:23:55  -134.758552  -2.44
iter:   2 23:25:31  -135.925477  -2.92  -2.67
iter:   3 23:27:07  -134.650482  -3.29  -2.20
iter:   4 23:28:42  -134.624706  -4.04  -2.92
iter:   5 23:30:16  -134.620620c -4.49  -3.17
iter:   6 23:31:50  -134.618672c -4.63  -3.25
iter:   7 23:33:25  -134.617075c -4.83  -3.36
iter:   8 23:35:00  -134.616691c -5.11  -3.49
iter:   9 23:36:34  -134.617550c -5.31  -3.64
iter:  10 23:38:09  -134.616790c -5.42  -3.46
iter:  11 23:39:44  -134.615905c -5.85  -3.78
iter:  12 23:41:19  -134.616072c -6.08  -3.90
iter:  13 23:42:55  -134.615926c -6.14  -3.97
iter:  14 23:44:30  -134.615967c -6.34  -4.10c
iter:  15 23:46:06  -134.615736c -6.50  -4.25c
iter:  16 23:47:41  -134.615990c -6.79  -4.20c
iter:  17 23:49:16  -134.615800c -7.02  -4.32c
iter:  18 23:50:52  -134.615845c -7.21  -4.50c
iter:  19 23:52:27  -134.615799c -7.24  -4.58c
iter:  20 23:54:03  -134.615822c -7.55c -4.65c

Converged after 20 iterations.

Dipole moment: (-157.142491, 1.542631, 0.067683) |e|*Ang

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

Kinetic:       -235.113608
Potential:      +32.065096
External:        +0.000000
XC:             +73.293343
Entropy (-ST):   -2.602705
Local:           -3.559301
--------------------------
Free energy:   -135.917175
Extrapolated:  -134.615822

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.50299    1.46609
  0   352     -0.48296    1.38415
  0   353     -0.47447    1.34737
  0   354     -0.44931    1.23231

  1   351     -0.44032    1.18937
  1   352     -0.43029    1.14063
  1   353     -0.42190    1.09928
  1   354     -0.40793    1.02972


Fermi level: -0.40198

No gap

Forces in eV/Ang:
  0 Pd   -0.00347   -0.00192   -0.03133
  1 Au    0.00225    0.01324    0.00186
  2 Pd   -0.01827   -0.01869    0.01964
  3 Pd    0.00330    0.03559   -0.00131
  4 Pd    0.03704   -0.01996   -0.00340
  5 Pd    0.01440   -0.01899    0.01738
  6 Pd    0.01000    0.00841    0.04500
  7 Pd    0.00397   -0.00311    0.01791
  8 Au   -0.01388    0.04959    0.00279
  9 Au   -0.03223   -0.00038   -0.00187
 10 Pd   -0.01186    0.02639   -0.04843
 11 Pd   -0.00572   -0.01848   -0.07306
 12 Pd    0.01887    0.00979    0.04095
 13 Pd   -0.01385    0.01890    0.00848
 14 Au    0.00739   -0.01661   -0.00302
 15 Au    0.02018   -0.01344    0.02307
 16 Pd   -0.01212   -0.01759   -0.04115
 17 Pd   -0.02773   -0.04024   -0.05745
 18 Pd   -0.06081    0.00297   -0.07760
 19 Pd   -0.00861    0.06315    0.01190
 20 Pd    0.03853    0.03454   -0.03809
 21 Au    0.03001    0.01336    0.01238
 22 Pd   -0.02645    0.02856   -0.04364
 23 Pd   -0.02082   -0.02379    0.03520
 24 Pd    0.00049   -0.00810   -0.00053
 25 Pd   -0.00563   -0.01143    0.00261
 26 Pd    0.01036    0.01205    0.00020
 27 Pd   -0.00363   -0.02177    0.01737
 28 Pd    0.02238   -0.03131    0.02073
 29 Pd    0.03883   -0.02688    0.03757
 30 Pd    0.00340   -0.00518    0.01344
 31 Pd   -0.00080   -0.01417    0.03167
 32 Pd   -0.02055    0.03376   -0.01992
 33 Au   -0.03277   -0.01552    0.03564
 34 Pd   -0.02181   -0.00736   -0.04089
 35 Pd    0.01463    0.00136   -0.03213
 36 Pd    0.00955   -0.00910    0.04785
 37 Pd   -0.02303    0.00107    0.06831
 38 Pd    0.04204   -0.02081    0.01016
 39 Pd    0.04868   -0.01775   -0.01347
 40 Pd    0.04255    0.02229   -0.02945
 41 Pd   -0.01910   -0.00383   -0.01310
 42 Au   -0.00975    0.07829    0.02976
 43 Pd   -0.03140   -0.00732   -0.02818
 44 Au   -0.00150   -0.04381    0.00226
 45 Pd   -0.00945   -0.00076   -0.00889
 46 Pd    0.02219   -0.02468    0.03074

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298961   -0.047257   10.099395    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.099967    2.170103   10.008197    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591324    4.032526   10.776430    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807136    1.817315   10.766944    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263189    3.675978   11.521774    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473810    1.468230   11.506526    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.912974    3.338129   12.482107    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134104    1.112811   12.471297    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690098    2.930097   13.223461    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.882815    0.705421   13.237001    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.412224    2.554130   14.062107    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612902    0.350202   14.070723    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051839    2.203015   14.925135    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298516   -0.014245   14.915702    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.782929    1.821766   15.765003    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.612461    4.039630   15.777479    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.539783    1.428593   16.490240    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.342869    3.666653   16.579079    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.200918    1.089750   17.414578    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.945987    3.281755   17.435050    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.856825    0.748743   18.187886    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.643121    2.941892   18.387341    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561577    0.364237   18.859321    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.346636    2.493614   18.865965    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.907545    4.397200   10.130348    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.708344    6.575143   10.130105    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183182    8.395227   10.793384    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401222    6.240544   10.802265    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868003    8.068611   11.520938    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053515    5.882647   11.568816    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535749    7.733423   12.492504    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.720453    5.540384   12.503614    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284601    7.322952   13.266067    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.506791    5.146631   13.241051    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.963881    6.946897   14.085891    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185403    4.767712   14.110467    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.662902    6.610951   14.935747    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.842014    4.419491   14.950011    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.399838    6.239117   15.748926    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.162608    8.403615   15.729675    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.059647    5.823908   16.595404    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881291    8.019965   16.495807    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.752457    5.507547   17.558814    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.602637    7.699298   17.430479    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.586003    5.154106   18.314147    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.294857    7.349552   18.157824    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.922796    7.089110   18.899725    ( 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 23:56:18  -134.700036  -2.74
iter:   2 23:57:50  -134.668196  -3.39  -2.80
iter:   3 23:59:23  -134.652137c -4.00  -2.99
iter:   4 00:00:55  -134.646170c -4.32  -2.96
iter:   5 00:02:28  -134.628624c -4.83  -3.05
iter:   6 00:04:00  -134.626273c -4.90  -3.35
iter:   7 00:05:33  -134.625980c -5.15  -3.50
iter:   8 00:07:06  -134.625966c -5.45  -3.63
iter:   9 00:08:38  -134.625565c -5.65  -3.75
iter:  10 00:10:10  -134.627323c -5.65  -3.81
iter:  11 00:11:42  -134.625814c -6.05  -3.72
iter:  12 00:13:14  -134.625651c -6.32  -3.90
iter:  13 00:14:46  -134.625685c -6.55  -4.10c
iter:  14 00:16:17  -134.625617c -6.58  -4.18c
iter:  15 00:17:49  -134.625486c -6.76  -4.32c
iter:  16 00:19:21  -134.625699c -7.06  -4.40c
iter:  17 00:20:52  -134.625532c -7.31  -4.39c
iter:  18 00:22:25  -134.625541c -7.36  -4.46c
iter:  19 00:23:58  -134.625563c -7.55c -4.60c

Converged after 19 iterations.

Dipole moment: (-157.072871, 1.675282, 0.067518) |e|*Ang

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

Kinetic:       -234.901647
Potential:      +31.878433
External:        +0.000000
XC:             +73.254313
Entropy (-ST):   -2.600838
Local:           -3.556243
--------------------------
Free energy:   -135.925982
Extrapolated:  -134.625563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.50711    1.47259
  0   352     -0.48659    1.38913
  0   353     -0.47652    1.34563
  0   354     -0.45289    1.23768

  1   351     -0.44204    1.18584
  1   352     -0.43329    1.14329
  1   353     -0.42416    1.09831
  1   354     -0.41183    1.03696


Fermi level: -0.40443

No gap

Forces in eV/Ang:
  0 Pd   -0.00144   -0.00589   -0.00025
  1 Au   -0.00583    0.01509    0.00476
  2 Pd    0.00502   -0.00676    0.01786
  3 Pd    0.01445    0.00112    0.02325
  4 Pd    0.01554   -0.00288    0.01651
  5 Pd    0.01308   -0.02131    0.02806
  6 Pd    0.01533   -0.00052    0.01447
  7 Pd   -0.00078   -0.01545   -0.00444
  8 Au   -0.01618   -0.00632    0.01222
  9 Au   -0.01341   -0.00117   -0.01296
 10 Pd    0.00511   -0.00934   -0.02609
 11 Pd   -0.00556   -0.01701   -0.03405
 12 Pd    0.00419   -0.00182    0.01406
 13 Pd    0.00510   -0.00706   -0.02110
 14 Au   -0.01174   -0.00852   -0.01010
 15 Au    0.00342    0.00626   -0.00118
 16 Pd   -0.00737   -0.01147   -0.00690
 17 Pd   -0.00725   -0.01784   -0.02190
 18 Pd   -0.00631   -0.00427   -0.04785
 19 Pd   -0.00858    0.03796    0.01189
 20 Pd   -0.01253   -0.01525   -0.03129
 21 Au   -0.01012    0.02667   -0.00545
 22 Pd   -0.01534    0.01194   -0.00805
 23 Pd    0.01004   -0.02682    0.01550
 24 Pd   -0.00735    0.00629   -0.00678
 25 Pd   -0.01031   -0.01055    0.00397
 26 Pd    0.00342   -0.01344    0.01156
 27 Pd    0.00386   -0.00618    0.03252
 28 Pd    0.00723   -0.01383    0.01945
 29 Pd    0.00848   -0.00154    0.01945
 30 Pd    0.02455   -0.02024   -0.02445
 31 Pd    0.00503   -0.00232    0.00135
 32 Pd   -0.02499    0.00280   -0.00621
 33 Au    0.01926    0.02789    0.01772
 34 Pd    0.00036   -0.00512   -0.01708
 35 Pd   -0.00156    0.01120   -0.01484
 36 Pd    0.00210    0.00872    0.00423
 37 Pd   -0.00821    0.01673    0.03249
 38 Pd    0.03639    0.00894    0.00186
 39 Pd   -0.00696   -0.01195    0.00160
 40 Pd   -0.01082    0.02537   -0.01283
 41 Pd   -0.02095    0.00749   -0.00276
 42 Au   -0.00378    0.03452    0.01828
 43 Pd   -0.00002   -0.00652   -0.01570
 44 Au    0.01762    0.00413   -0.00990
 45 Pd    0.00103    0.00310   -0.02694
 46 Pd   -0.00230    0.00569    0.02070

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    31.995    31.995   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    153.838   153.838   1.1% |
Hamiltonian:                                22.517     0.108   0.0% |
 Atomic:                                     3.734     2.601   0.0% |
  XC Correction:                             1.133     1.133   0.0% |
 Calculate atomic Hamiltonians:             13.017    13.017   0.1% |
 Communicate:                                0.088     0.088   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.068     0.068   0.0% |
 XC 3D grid:                                 5.501     5.501   0.0% |
LCAO initialization:                       125.322     0.402   0.0% |
 LCAO eigensolver:                           8.053     0.002   0.0% |
  Calculate projections:                     0.073     0.073   0.0% |
  DenseAtomicCorrection:                     0.067     0.067   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.499     0.499   0.0% |
  Potential matrix:                          7.365     7.365   0.1% |
  Sum over cells:                            0.039     0.039   0.0% |
 LCAO to grid:                             115.049   115.049   0.8% |
 Set positions (LCAO WFS):                   1.819     0.414   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.943     0.943   0.0% |
  ST tci:                                    0.369     0.369   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                0.700     0.700   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                               13955.543   798.005   5.6% |-|
 Davidson:                               11651.696  2421.818  16.9% |------|
  Apply H:                                 979.426   964.658   6.7% |--|
   HMM T:                                   14.767    14.767   0.1% |
  Subspace diag:                          1943.278     0.042   0.0% |
   calc_h_matrix:                         1349.298   345.946   2.4% ||
    Apply H:                              1003.352   987.332   6.9% |--|
     HMM T:                                 16.021    16.021   0.1% |
   diagonalize:                             38.039    38.039   0.3% |
   rotate_psi:                             555.898   555.898   3.9% |-|
  calc. matrices:                         4241.503  2250.846  15.7% |-----|
   Apply H:                               1990.657  1959.195  13.7% |----|
    HMM T:                                  31.462    31.462   0.2% |
  diagonalize:                             896.199   896.199   6.2% |-|
  rotate_psi:                             1169.472  1169.472   8.2% |--|
 Density:                                  923.237     0.009   0.0% |
  Atomic density matrices:                   2.010     2.010   0.0% |
  Mix:                                     353.333   353.333   2.5% ||
  Multipole moments:                         0.158     0.158   0.0% |
  Pseudo density:                          567.728   567.719   4.0% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              540.561     2.643   0.0% |
  Atomic:                                   70.122    41.568   0.3% |
   XC Correction:                           28.554    28.554   0.2% |
  Calculate atomic Hamiltonians:           325.511   325.511   2.3% ||
  Communicate:                               1.935     1.935   0.0% |
  Poisson:                                   1.650     1.650   0.0% |
  XC 3D grid:                              138.701   138.701   1.0% |
 Orthonormalize:                            42.044     0.003   0.0% |
  calc_s_matrix:                             7.114     7.114   0.0% |
  inverse-cholesky:                          0.634     0.634   0.0% |
  projections:                              22.822    22.822   0.2% |
  rotate_psi_s:                             11.470    11.470   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      57.709    57.709   0.4% |
-------------------------------------------------------------------
Total:                                             14347.664 100.0%

Memory usage: 1.33 GiB
Date: Thu Mar 23 00:24:24 2023
