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

User:   lacmarco@node025.cluster
Date:   Fri Mar 24 15:13:04 2023
Arch:   x86_64
Pid:    77291
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: -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: 224.55 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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 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 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 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 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 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     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 Au     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 15:17:04  -178.158273
iter:   2 15:18:15  -166.520397  -1.31  -1.20
iter:   3 15:19:26  -172.741218  -1.44  -1.27
iter:   4 15:20:37  -173.516561  -1.08  -1.26
iter:   5 15:21:49  -157.459398  -0.64  -1.31
iter:   6 15:23:00  -145.692221  -1.71  -1.69
iter:   7 15:24:12  -140.010651  -1.81  -1.79
iter:   8 15:25:23  -139.098988  -2.44  -1.83
iter:   9 15:26:34  -140.534323  -2.07  -1.92
iter:  10 15:27:46  -138.024164  -2.53  -1.96
iter:  11 15:28:57  -137.865611  -2.90  -2.14
iter:  12 15:30:09  -137.853800c -3.08  -2.19
iter:  13 15:31:21  -137.608946c -3.31  -2.21
iter:  14 15:32:32  -137.503178c -2.96  -2.29
iter:  15 15:33:44  -137.622326c -3.37  -2.39
iter:  16 15:34:56  -137.480304c -3.59  -2.41
iter:  17 15:36:07  -137.446186c -3.89  -2.51
iter:  18 15:37:17  -137.439627c -3.81  -2.63
iter:  19 15:38:19  -137.441994c -3.86  -2.72
iter:  20 15:39:18  -137.429941c -4.49  -2.78
iter:  21 15:40:21  -137.437989c -4.49  -2.86
iter:  22 15:41:23  -137.431101c -4.46  -2.90
iter:  23 15:42:25  -137.423534c -4.59  -2.97
iter:  24 15:43:27  -137.423169c -4.91  -3.18
iter:  25 15:44:29  -137.420998c -5.27  -3.29
iter:  26 15:45:33  -137.420182c -5.03  -3.36
iter:  27 15:46:35  -137.420330c -5.51  -3.48
iter:  28 15:47:37  -137.418664c -5.34  -3.56
iter:  29 15:48:39  -137.418574c -5.97  -3.57
iter:  30 15:49:41  -137.418168c -6.01  -3.77
iter:  31 15:50:44  -137.417912c -6.09  -3.89
iter:  32 15:51:40  -137.417889c -6.35  -3.84
iter:  33 15:52:34  -137.417984c -6.36  -4.20c
iter:  34 15:53:28  -137.417861c -7.25  -4.42c
iter:  35 15:54:19  -137.418003c -7.15  -4.37c
iter:  36 15:55:12  -137.417979c -7.76c -4.68c

Converged after 36 iterations.

Dipole moment: (-158.832428, -2.059072, 0.038592) |e|*Ang

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

Kinetic:       -228.393952
Potential:      +26.535844
External:        +0.000000
XC:             +69.191559
Entropy (-ST):   -2.607198
Local:           -3.447831
--------------------------
Free energy:   -138.721578
Extrapolated:  -137.417979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37631    1.49490
  0   358     -0.36471    1.44983
  0   359     -0.33433    1.32088
  0   360     -0.31639    1.23825

  1   357     -0.30658    1.19145
  1   358     -0.28942    1.10763
  1   359     -0.27694    1.04562
  1   360     -0.26586    0.99024


Fermi level: -0.26781

No gap

Forces in eV/Ang:
  0 Pd    0.15847   -0.09769    0.35118
  1 Pd   -0.09160   -0.09333    0.32769
  2 Pd    0.17604    0.20515    0.06494
  3 Au    0.05084   -0.18021   -0.59850
  4 Pd    0.03354    0.12053   -0.19518
  5 Au    0.18100   -0.01299   -0.58158
  6 Pd   -0.36788    0.16412    0.00874
  7 Pd   -0.15477    0.17965   -0.11445
  8 Pd    0.23613    0.15843    0.19226
  9 Au    0.06368    0.00884    0.22771
 10 Pd    0.07655    0.05503    0.26621
 11 Pd    0.06563    0.04069    0.29259
 12 Pd   -0.22939   -0.00337    0.02362
 13 Pd   -0.09863    0.37852    0.01071
 14 Pd    0.11628    0.03271    0.01065
 15 Pd    0.07072   -0.29541    0.09007
 16 Pd    0.08470   -0.01062    0.04866
 17 Pd    0.07121   -0.22846    0.14089
 18 Pd   -0.16645    0.16528    0.17661
 19 Pd   -0.06688    0.03616    0.33119
 20 Au    0.02793    0.21884    0.38409
 21 Pd    0.13259    0.06919   -0.09983
 22 Pd    0.04520    0.05223   -0.44668
 23 Pd   -0.07258    0.06731   -0.50679
 24 Au   -0.04427    0.15212   -0.06787
 25 Pd    0.11718   -0.00779    0.40988
 26 Pd   -0.12390   -0.06494   -0.15309
 27 Pd   -0.09638   -0.04918    0.03254
 28 Pd    0.04297   -0.26685   -0.31669
 29 Pd   -0.04642    0.02635   -0.30308
 30 Pd   -0.12593   -0.02384   -0.24604
 31 Pd    0.00850    0.18473   -0.20052
 32 Au   -0.01142   -0.12949   -0.22727
 33 Pd    0.01835   -0.28525   -0.24026
 34 Pd    0.02436    0.00058    0.09023
 35 Pd   -0.00502   -0.22190   -0.00811
 36 Au   -0.10586    0.21765   -0.10005
 37 Au   -0.14881   -0.16221   -0.03775
 38 Au    0.01537   -0.20452    0.04339
 39 Pd    0.06737    0.18740   -0.06128
 40 Pd    0.23991   -0.12809    0.10490
 41 Pd    0.12587   -0.04491    0.08416
 42 Pd    0.03183   -0.05077    0.53647
 43 Pd   -0.15970    0.16294    0.44249
 44 Pd   -0.09860   -0.19004    0.04130
 45 Au   -0.13731    0.01622    0.58094
 46 Pd   -0.02609   -0.07674   -0.40970
 47 Pd    0.09343   -0.07183   -0.38200

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296733   -0.009769   10.035118    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.066912    2.189312   10.032769    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605711    4.051364   10.825880    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.798005    1.814183   10.759537    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284240    3.676462   11.619255    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.503800    1.464465   11.580615    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936877    3.314379   12.459033    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163002    1.117288   12.446715    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714127    2.947370   13.296772    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.901695    0.733765   13.300317    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390948    2.570589   14.123554    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594670    0.370510   14.126192    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053133    2.198308   14.918681    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271023    0.037852   14.917391    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804549    1.835475   15.736771    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595179    4.001308   15.744714    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494170    1.464701   16.559959    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288007    3.641562   16.569182    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.161834    1.115851   17.392141    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966977    3.301583   17.407598    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.898121    0.754766   18.232276    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703773    2.938445   18.183883    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592627    0.371664   18.968585    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376034    2.571817   18.962573    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.866832    4.412502    9.993213    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678162    6.595156   10.040988    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166089    8.421646   10.804078    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.373655    6.224576   10.822641    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.875555    8.035014   11.607105    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071430    5.865688   11.608465    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.551445    7.692873   12.433556    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769701    5.515086   12.438108    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.279744    7.315868   13.254820    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487535    5.101646   13.253520    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976101    6.962434   14.105956    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177977    4.741541   14.096122    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.655858    6.617700   14.906314    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.856377    4.381069   14.912544    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.384829    6.209043   15.740045    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.185216    8.446879   15.729579    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.100063    5.850245   16.565583    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883845    8.057207   16.563509    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772034    5.491536   17.428126    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.548068    7.711552   17.418728    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.475840    5.111168   18.197997    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.267155    7.330439   18.251960    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.175870    4.756057   18.972283    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.983009    6.955192   18.975052    ( 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 15:56:31  -145.154423  -1.42
iter:   2 15:57:23  -169.078473  -1.29  -1.83
iter:   3 15:58:16  -141.678108  -1.72  -1.54
iter:   4 15:59:10  -138.671838  -2.43  -2.03
iter:   5 16:00:03  -138.153972  -2.83  -2.31
iter:   6 16:00:56  -137.931821  -3.57  -2.40
iter:   7 16:01:50  -137.851406c -3.22  -2.57
iter:   8 16:02:43  -137.791933c -3.96  -2.64
iter:   9 16:03:45  -137.774019c -3.58  -2.80
iter:  10 16:04:56  -137.770678c -4.22  -2.96
iter:  11 16:06:07  -137.769369c -4.63  -3.04
iter:  12 16:07:17  -137.763940c -4.99  -3.05
iter:  13 16:08:27  -137.765526c -4.69  -3.17
iter:  14 16:09:36  -137.763720c -4.91  -3.29
iter:  15 16:10:46  -137.762641c -5.19  -3.29
iter:  16 16:11:56  -137.762579c -5.57  -3.53
iter:  17 16:13:06  -137.762863c -5.51  -3.61
iter:  18 16:14:15  -137.762386c -5.66  -3.52
iter:  19 16:15:26  -137.762278c -5.82  -3.83
iter:  20 16:16:36  -137.761648c -6.27  -3.89
iter:  21 16:17:45  -137.761862c -6.27  -3.95
iter:  22 16:18:55  -137.761789c -6.57  -4.05c
iter:  23 16:20:05  -137.761570c -6.63  -4.12c
iter:  24 16:21:15  -137.761768c -6.85  -4.17c
iter:  25 16:22:25  -137.761736c -7.12  -4.23c
iter:  26 16:23:30  -137.761537c -7.11  -4.33c
iter:  27 16:24:32  -137.761713c -7.36  -4.31c
iter:  28 16:25:33  -137.761710c -7.39  -4.49c
iter:  29 16:26:34  -137.761659c -7.59c -4.59c

Converged after 29 iterations.

Dipole moment: (-161.798532, -3.418993, 0.037794) |e|*Ang

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

Kinetic:       -236.533910
Potential:      +33.366658
External:        +0.000000
XC:             +70.129976
Entropy (-ST):   -2.597430
Local:           -3.425668
--------------------------
Free energy:   -139.060374
Extrapolated:  -137.761659

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38226    1.47915
  0   358     -0.37460    1.44911
  0   359     -0.34126    1.30668
  0   360     -0.32191    1.21665

  1   357     -0.31144    1.16624
  1   358     -0.29753    1.09792
  1   359     -0.28540    1.03759
  1   360     -0.27211    0.97118


Fermi level: -0.27788

No gap

Forces in eV/Ang:
  0 Pd    0.15075   -0.11717    0.09871
  1 Pd   -0.03090   -0.03631    0.17756
  2 Pd    0.00577   -0.01053   -0.00817
  3 Au    0.04961   -0.04641   -0.15936
  4 Pd   -0.02699    0.08221   -0.15121
  5 Au   -0.11164    0.08325   -0.24339
  6 Pd    0.01142    0.01353   -0.06740
  7 Pd   -0.03576    0.04695    0.08256
  8 Pd    0.04223   -0.04655   -0.14258
  9 Au    0.08833    0.12098   -0.17761
 10 Pd   -0.01740    0.01146   -0.02595
 11 Pd    0.03515    0.11751   -0.06295
 12 Pd   -0.02310   -0.03018    0.06954
 13 Pd    0.04440   -0.01655    0.01428
 14 Pd   -0.01801    0.00190    0.13042
 15 Pd   -0.03093    0.03345    0.03950
 16 Pd    0.01693   -0.05086   -0.03612
 17 Pd    0.07298   -0.01966   -0.02263
 18 Pd    0.05693   -0.05995    0.16687
 19 Pd    0.05505   -0.04430    0.19116
 20 Au   -0.08016    0.08163    0.16991
 21 Pd   -0.00055    0.02812   -0.03386
 22 Pd    0.01419    0.06558   -0.21413
 23 Pd   -0.05515    0.02327   -0.22310
 24 Au   -0.00207    0.01051   -0.00745
 25 Pd    0.09166   -0.00821    0.10346
 26 Pd    0.00710   -0.01044   -0.03081
 27 Pd    0.00371   -0.04729   -0.05567
 28 Pd   -0.09667    0.01902   -0.14016
 29 Pd   -0.04143    0.04500   -0.20107
 30 Pd   -0.03513    0.06088    0.07761
 31 Pd   -0.08321   -0.02119    0.02893
 32 Au   -0.06590   -0.02829    0.01471
 33 Pd   -0.00258   -0.05478    0.02234
 34 Pd   -0.05282   -0.04291   -0.00635
 35 Pd   -0.05468   -0.00375    0.01768
 36 Au    0.10768   -0.10031    0.07785
 37 Au    0.06658   -0.02053    0.05598
 38 Au   -0.00507    0.05326    0.06550
 39 Pd   -0.06762   -0.01000    0.19710
 40 Pd    0.01817    0.01249   -0.02926
 41 Pd   -0.02490   -0.00768    0.02221
 42 Pd    0.10915   -0.07352    0.20526
 43 Pd    0.05677   -0.03611    0.19956
 44 Pd   -0.05574   -0.00173    0.00490
 45 Au   -0.09511    0.08294    0.19027
 46 Pd   -0.03403   -0.03935   -0.22360
 47 Pd    0.03846   -0.00389   -0.21676

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.319916   -0.027186   10.056155    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.060760    2.182422   10.063414    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.610621    4.054861   10.826365    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.805604    1.803936   10.724829    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281553    3.689913   11.595143    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.493692    1.474889   11.535475    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.929643    3.320007   12.450551    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154729    1.127593   12.454650    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.725159    2.945119   13.282941    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.914590    0.749570   13.282810    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390517    2.573369   14.126509    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600754    0.386621   14.125001    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.044727    2.194337   14.928205    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274412    0.044677   14.919485    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804979    1.836494   15.753836    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592865    3.998628   15.751938    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498357    1.457894   16.556455    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299101    3.633622   16.569599    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.165233    1.112034   17.417832    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972491    3.296728   17.440080    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.888448    0.770468   18.263269    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706840    2.943707   18.177156    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595525    0.381354   18.930409    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367206    2.576409   18.921818    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.865517    4.417457    9.990647    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692752    6.593913   10.064026    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.164072    8.418763   10.796483    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.371853    6.217316   10.816234    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.864111    8.031150   11.581542    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064990    5.872112   11.575371    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543936    7.700157   12.437738    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759175    5.516726   12.437091    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.270979    7.309157   13.251337    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487636    5.087834   13.250715    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969869    6.956916   14.107273    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170809    4.735805   14.098210    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.667235    6.609919   14.913983    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.861439    4.374583   14.918868    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.384539    6.211068   15.749515    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178094    8.450025   15.753537    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.108083    5.848824   16.564294    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883614    8.055155   16.568364    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786858    5.480857   17.467283    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.551606    7.710753   17.454927    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.466321    5.106447   18.199607    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.251644    7.341515   18.290237    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.170865    4.749167   18.933761    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.990178    6.952990   18.938068    ( 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 16:28:05  -142.506475  -1.80
iter:   2 16:29:06  -171.842515  -1.37  -1.92
iter:   3 16:30:20  -140.779729  -1.92  -1.52
iter:   4 16:31:33  -138.273568  -2.48  -2.15
iter:   5 16:32:47  -137.998379  -3.24  -2.53
iter:   6 16:34:00  -137.972161c -3.67  -2.70
iter:   7 16:35:14  -137.908210c -3.66  -2.71
iter:   8 16:36:28  -137.887731c -4.56  -2.87
iter:   9 16:37:42  -137.878994c -4.13  -3.00
iter:  10 16:38:56  -137.877665c -4.61  -3.19
iter:  11 16:40:10  -137.878438c -5.17  -3.29
iter:  12 16:41:23  -137.876955c -4.89  -3.32
iter:  13 16:42:38  -137.877331c -5.27  -3.36
iter:  14 16:43:52  -137.875484c -5.46  -3.55
iter:  15 16:45:04  -137.875323c -5.92  -3.54
iter:  16 16:46:08  -137.875125c -5.78  -3.70
iter:  17 16:47:14  -137.875100c -6.05  -3.83
iter:  18 16:48:24  -137.874846c -6.13  -3.99
iter:  19 16:49:33  -137.875360c -6.33  -4.05c
iter:  20 16:50:43  -137.874874c -6.83  -4.08c
iter:  21 16:51:53  -137.875027c -6.98  -4.24c
iter:  22 16:53:02  -137.874979c -6.91  -4.31c
iter:  23 16:54:12  -137.875015c -7.13  -4.48c
iter:  24 16:55:22  -137.874957c -7.49c -4.51c

Converged after 24 iterations.

Dipole moment: (-160.153011, -2.389251, 0.035580) |e|*Ang

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

Kinetic:       -238.661985
Potential:      +35.000307
External:        +0.000000
XC:             +70.523693
Entropy (-ST):   -2.581740
Local:           -3.446102
--------------------------
Free energy:   -139.165827
Extrapolated:  -137.874957

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39048    1.47278
  0   358     -0.38129    1.43631
  0   359     -0.34914    1.29765
  0   360     -0.33162    1.21589

  1   357     -0.31903    1.15515
  1   358     -0.30805    1.10116
  1   359     -0.29434    1.03294
  1   360     -0.27883    0.95542


Fermi level: -0.28775

No gap

Forces in eV/Ang:
  0 Pd    0.07773   -0.06944    0.01922
  1 Pd    0.00429   -0.01932    0.03818
  2 Pd   -0.06723   -0.02253   -0.06921
  3 Au   -0.01264    0.03374   -0.12192
  4 Pd   -0.02550    0.02888   -0.06799
  5 Au   -0.00237   -0.00334   -0.11669
  6 Pd    0.06522    0.02927    0.02248
  7 Pd   -0.03785    0.00162    0.12842
  8 Pd   -0.05210   -0.03618   -0.09387
  9 Au   -0.02320   -0.00635   -0.01917
 10 Pd   -0.02707   -0.00449   -0.09485
 11 Pd   -0.00219   -0.01968   -0.09266
 12 Pd    0.10788   -0.01963    0.04497
 13 Pd    0.02918   -0.10169    0.06113
 14 Pd   -0.06479   -0.04711    0.02132
 15 Pd    0.00472    0.04152   -0.02605
 16 Pd    0.03162   -0.04007   -0.14097
 17 Pd    0.02131    0.03311   -0.14379
 18 Pd    0.04776   -0.06403    0.10643
 19 Pd    0.06485   -0.00653    0.06057
 20 Au   -0.04327   -0.01383    0.12845
 21 Pd   -0.04170   -0.01685    0.03948
 22 Pd   -0.03043    0.06147   -0.02106
 23 Pd   -0.03089    0.00340   -0.02210
 24 Au    0.03018   -0.03443   -0.01525
 25 Pd    0.04556   -0.01363   -0.00360
 26 Pd    0.03953   -0.00734    0.02644
 27 Pd    0.03582   -0.02480   -0.03203
 28 Pd   -0.05743    0.04375   -0.04614
 29 Pd   -0.04270    0.03122   -0.08331
 30 Pd   -0.04953    0.06525    0.14711
 31 Pd   -0.07096   -0.02518    0.10158
 32 Au    0.02919    0.05992    0.05168
 33 Pd   -0.01751    0.05213    0.06664
 34 Pd   -0.02565    0.03951   -0.04009
 35 Pd    0.01140    0.03079   -0.02262
 36 Au    0.00043   -0.01434    0.09727
 37 Au    0.03497   -0.02433    0.05765
 38 Au    0.03357    0.06036    0.08775
 39 Pd   -0.00844   -0.01268    0.06183
 40 Pd   -0.02540    0.00886   -0.09568
 41 Pd   -0.00163   -0.01412   -0.13207
 42 Pd    0.04535   -0.02494    0.03510
 43 Pd    0.06182   -0.07819    0.05208
 44 Pd    0.02586    0.06845    0.01518
 45 Au   -0.01789    0.01176    0.10669
 46 Pd   -0.04322    0.02710   -0.05602
 47 Pd   -0.02747    0.03333   -0.05271

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.340627   -0.044022   10.070418    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.058128    2.176199   10.083236    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605078    4.055518   10.817627    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.807012    1.802935   10.688348    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277506    3.700018   11.575017    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.492349    1.477717   11.496482    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.931638    3.328131   12.451009    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144639    1.133582   12.473880    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.724561    2.941336   13.267626    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.916439    0.754047   13.277249    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387558    2.574376   14.117598    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603322    0.389736   14.115364    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054137    2.190211   14.938009    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278366    0.037551   14.928926    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797513    1.830626   15.762650    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593679    3.999744   15.751844    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505301    1.449851   16.536078    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306715    3.632673   16.551328    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170924    1.103899   17.443653    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982584    3.294663   17.463711    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.879504    0.776587   18.296648    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703712    2.943985   18.179180    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592793    0.393909   18.908945    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358979    2.579290   18.898569    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.868752    4.416234    9.986765    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705539    6.591480   10.076505    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167355    8.415928   10.795690    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375043    6.210771   10.810018    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.852779    8.032557   11.562430    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056235    5.878986   11.548700    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532830    7.711455   12.456641    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745796    5.516128   12.448447    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.272025    7.313678   13.254502    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485443    5.086873   13.256040    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964501    6.960651   14.103240    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169966    4.735349   14.095614    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.669702    6.608141   14.928925    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.866110    4.366892   14.928596    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.389368    6.217581   15.765581    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175413    8.451721   15.769411    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.110292    5.847934   16.551760    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884943    8.051902   16.552480    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.798585    5.473134   17.492216    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.559410    7.701598   17.480045    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.465515    5.112044   18.202816    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.242184    7.347064   18.325534    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.162778    4.749694   18.907741    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.989910    6.956016   18.913387    ( 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 16:57:04  -138.793373  -2.10
iter:   2 16:58:13  -146.526599  -2.12  -2.28
iter:   3 16:59:24  -138.378054  -2.54  -1.84
iter:   4 17:00:34  -137.967035  -3.22  -2.49
iter:   5 17:01:44  -137.960455  -3.75  -2.90
iter:   6 17:02:55  -137.940767c -4.25  -2.93
iter:   7 17:04:05  -137.934771c -4.48  -3.09
iter:   8 17:05:16  -137.933650c -4.58  -3.24
iter:   9 17:06:27  -137.934141c -5.02  -3.37
iter:  10 17:07:37  -137.932641c -5.12  -3.46
iter:  11 17:08:47  -137.931868c -5.37  -3.54
iter:  12 17:09:59  -137.932697c -5.75  -3.74
iter:  13 17:11:10  -137.931614c -6.01  -3.80
iter:  14 17:12:16  -137.931664c -6.06  -3.79
iter:  15 17:13:14  -137.931724c -6.12  -4.06c
iter:  16 17:14:16  -137.931565c -6.47  -4.23c
iter:  17 17:15:17  -137.931670c -6.86  -4.19c
iter:  18 17:16:19  -137.931774c -7.06  -4.36c
iter:  19 17:17:20  -137.931553c -7.20  -4.40c
iter:  20 17:18:22  -137.931757c -7.14  -4.37c
iter:  21 17:19:22  -137.931767c -7.42c -4.61c

Converged after 21 iterations.

Dipole moment: (-158.029047, -1.045103, 0.032505) |e|*Ang

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

Kinetic:       -241.462736
Potential:      +37.261198
External:        +0.000000
XC:             +70.991052
Entropy (-ST):   -2.567398
Local:           -3.437582
--------------------------
Free energy:   -139.215466
Extrapolated:  -137.931767

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39942    1.46587
  0   358     -0.38885    1.42352
  0   359     -0.36016    1.29909
  0   360     -0.34298    1.21899

  1   357     -0.32865    1.14981
  1   358     -0.31998    1.10720
  1   359     -0.30394    1.02742
  1   360     -0.28627    0.93914


Fermi level: -0.29846

No gap

Forces in eV/Ang:
  0 Pd    0.01796   -0.03246    0.01066
  1 Pd    0.00785   -0.01655   -0.00811
  2 Pd   -0.05646   -0.01317   -0.03602
  3 Au   -0.01784    0.01950   -0.03937
  4 Pd   -0.01895   -0.01896    0.00752
  5 Au    0.01576   -0.02666   -0.03860
  6 Pd    0.03615    0.00541    0.02964
  7 Pd   -0.01059    0.00100    0.07256
  8 Pd   -0.05479   -0.03303   -0.05364
  9 Au   -0.03373   -0.00245   -0.01271
 10 Pd   -0.00637   -0.02163   -0.10601
 11 Pd   -0.03165   -0.02904   -0.10324
 12 Pd    0.05472   -0.01425    0.03041
 13 Pd    0.03112   -0.05649    0.07354
 14 Pd   -0.00103   -0.05558   -0.00366
 15 Pd    0.01557   -0.00393   -0.02969
 16 Pd    0.01082   -0.00600   -0.08734
 17 Pd   -0.00193   -0.00828   -0.10233
 18 Pd    0.01077   -0.00698    0.03283
 19 Pd    0.01250    0.01304   -0.00628
 20 Au   -0.00500   -0.05726    0.05866
 21 Pd   -0.01290   -0.02888    0.02348
 22 Pd   -0.03918    0.01853    0.01164
 23 Pd   -0.00920    0.00999    0.01780
 24 Au    0.01923   -0.01419    0.00193
 25 Pd    0.00337   -0.00025    0.01042
 26 Pd    0.04159    0.02199    0.04230
 27 Pd    0.01075    0.00404    0.03649
 28 Pd    0.00363    0.04003   -0.00207
 29 Pd    0.00134   -0.01199   -0.00240
 30 Pd   -0.02334    0.00197    0.07264
 31 Pd   -0.02509    0.01546    0.05581
 32 Au    0.00164    0.02504    0.03691
 33 Pd   -0.02411    0.09623    0.02916
 34 Pd    0.00918    0.01480   -0.05680
 35 Pd    0.02945    0.03980   -0.06571
 36 Au   -0.02427   -0.02287    0.06381
 37 Au    0.02141    0.01405    0.04243
 38 Au    0.03980    0.03484    0.02921
 39 Pd    0.02290   -0.02316    0.04791
 40 Pd   -0.01096    0.01124   -0.06286
 41 Pd   -0.00471    0.02027   -0.06413
 42 Pd   -0.02031    0.01927   -0.04430
 43 Pd   -0.00696   -0.02409   -0.00062
 44 Pd    0.04226    0.02492    0.02580
 45 Au    0.04449   -0.00339    0.05707
 46 Pd   -0.02878    0.03926    0.01814
 47 Pd   -0.04068    0.04290    0.00947

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.352061   -0.055615   10.079753    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.057412    2.170948   10.092394    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596909    4.055061   10.810643    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.806022    1.803356   10.666688    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273525    3.701996   11.567192    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.493607    1.475911   11.472898    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.934890    3.332275   12.454274    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138929    1.137334   12.489693    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718911    2.935904   13.254947    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.914036    0.757065   13.272446    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386184    2.572046   14.101426    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600400    0.388695   14.098931    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062212    2.186568   14.946231    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283961    0.030106   14.942282    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796176    1.821367   15.766677    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596105    3.997844   15.748866    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509443    1.446081   16.518209    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310089    3.629156   16.532675    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173650    1.101106   17.458892    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987284    3.295545   17.474295    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.875409    0.772728   18.319036    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702073    2.940839   18.181720    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586996    0.401150   18.898351    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354150    2.582367   18.887854    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871959    4.415196    9.985510    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.711577    6.590671   10.085923    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.173447    8.417836   10.800016    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376710    6.208603   10.813161    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849208    8.037145   11.552725    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053293    5.879844   11.536162    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.525235    7.715310   12.471314    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.737518    5.519250   12.458327    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.271177    7.316905   13.259248    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481474    5.097671   13.260188    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.963806    6.962884   14.094497    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173043    4.739381   14.085607    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.667934    6.604094   14.942483    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.870484    4.365599   14.937858    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.396363    6.223689   15.775136    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177399    8.449908   15.783382    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.111319    5.848665   16.539849    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.885024    8.053662   16.540430    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.800582    5.472434   17.499296    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.560054    7.696481   17.492797    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469770    5.115549   18.207756    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.243748    7.349526   18.349984    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.155841    4.754285   18.897157    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.985277    6.962423   18.902167    ( 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 17:20:52  -138.156076  -2.45
iter:   2 17:21:53  -140.252301  -2.75  -2.59
iter:   3 17:22:53  -138.029251  -3.08  -2.10
iter:   4 17:23:54  -137.961700  -3.92  -2.80
iter:   5 17:24:55  -137.958185c -4.41  -3.15
iter:   6 17:25:54  -137.954942c -4.57  -3.21
iter:   7 17:26:47  -137.954832c -4.79  -3.38
iter:   8 17:27:40  -137.954963c -5.26  -3.48
iter:   9 17:28:32  -137.953768c -5.32  -3.58
iter:  10 17:29:26  -137.954845c -5.52  -3.63
iter:  11 17:30:20  -137.953405c -5.80  -3.72
iter:  12 17:31:13  -137.953490c -6.15  -3.97
iter:  13 17:32:06  -137.953366c -6.31  -4.03c
iter:  14 17:32:58  -137.953366c -6.45  -4.18c
iter:  15 17:34:07  -137.953177c -6.54  -4.25c
iter:  16 17:35:17  -137.953452c -6.93  -4.30c
iter:  17 17:36:27  -137.953211c -7.14  -4.35c
iter:  18 17:37:37  -137.953283c -7.42c -4.50c

Converged after 18 iterations.

Dipole moment: (-156.984958, 0.003050, 0.029867) |e|*Ang

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

Kinetic:       -242.661103
Potential:      +38.204768
External:        +0.000000
XC:             +71.202899
Entropy (-ST):   -2.560532
Local:           -3.419581
--------------------------
Free energy:   -139.233549
Extrapolated:  -137.953283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40600    1.46245
  0   358     -0.39509    1.41853
  0   359     -0.37004    1.31009
  0   360     -0.35096    1.22153

  1   357     -0.33623    1.15045
  1   358     -0.32785    1.10923
  1   359     -0.31143    1.02758
  1   360     -0.29192    0.93014


Fermi level: -0.30591

No gap

Forces in eV/Ang:
  0 Pd   -0.00619   -0.00551    0.00470
  1 Pd   -0.00397   -0.00945   -0.01552
  2 Pd   -0.01018   -0.00315    0.01003
  3 Au   -0.00190    0.00277   -0.00188
  4 Pd   -0.01532   -0.02759    0.02674
  5 Au    0.00893   -0.02048   -0.01315
  6 Pd    0.00748   -0.01074    0.01085
  7 Pd    0.01250   -0.02024   -0.00045
  8 Pd   -0.01532    0.01137   -0.02012
  9 Au   -0.03964   -0.01277    0.00827
 10 Pd   -0.01132   -0.00008   -0.06628
 11 Pd   -0.00929   -0.02760   -0.05286
 12 Pd    0.01412    0.00164    0.00795
 13 Pd    0.00019   -0.01309    0.04050
 14 Pd    0.02018   -0.01461   -0.00985
 15 Pd    0.02567   -0.02132   -0.01951
 16 Pd   -0.00217    0.00817   -0.01919
 17 Pd   -0.01231   -0.00452   -0.02957
 18 Pd   -0.01127    0.01423    0.00281
 19 Pd   -0.01661    0.00111   -0.02524
 20 Au   -0.00455   -0.00140    0.00333
 21 Pd   -0.00001   -0.00364   -0.01490
 22 Pd   -0.00756   -0.00831    0.01558
 23 Pd    0.00879    0.00372    0.01031
 24 Au   -0.00138    0.00415    0.01349
 25 Pd   -0.01636    0.01403    0.00898
 26 Pd    0.01671    0.01204    0.03336
 27 Pd   -0.00091    0.00403    0.04884
 28 Pd    0.02865    0.01869   -0.00269
 29 Pd    0.01543   -0.01553    0.02473
 30 Pd    0.00850   -0.01263    0.01732
 31 Pd    0.01057    0.01259    0.00663
 32 Au    0.00762    0.02493    0.01538
 33 Pd   -0.02944    0.03192    0.00479
 34 Pd    0.00868    0.01329   -0.03908
 35 Pd    0.01493    0.01156   -0.05028
 36 Au   -0.00210    0.00557    0.02878
 37 Au    0.00754   -0.01373    0.00755
 38 Au    0.01025   -0.01309    0.02048
 39 Pd    0.03203   -0.01218    0.01874
 40 Pd   -0.00376    0.00432   -0.00550
 41 Pd   -0.00007    0.02038   -0.00824
 42 Pd   -0.02743    0.02101   -0.04375
 43 Pd   -0.01319    0.01294   -0.01010
 44 Pd    0.01175   -0.00244   -0.00701
 45 Au    0.00302   -0.00101    0.01138
 46 Pd    0.00002    0.01273    0.01735
 47 Pd   -0.00931    0.00801    0.02596

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.353502   -0.058368   10.081879    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.056747    2.168946   10.092341    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594420    4.054502   10.810728    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.805781    1.803729   10.662777    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270963    3.699230   11.568756    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.494499    1.473425   11.467116    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936492    3.331627   12.455880    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139499    1.135455   12.492337    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716278    2.936366   13.250094    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.909048    0.756215   13.272251    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384454    2.571782   14.090842    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599017    0.385464   14.089865    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065293    2.186154   14.948616    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284914    0.027137   14.949186    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798178    1.818266   15.766460    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599489    3.995252   15.746125    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509867    1.446300   16.512986    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309307    3.628241   16.526117    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172963    1.102069   17.462076    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986249    3.295616   17.473354    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.873910    0.772323   18.323257    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701705    2.940040   18.180234    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585291    0.401472   18.898185    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354341    2.583289   18.886984    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.872291    4.415483    9.986930    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.710784    6.592221   10.088508    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176419    8.419478   10.804651    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376957    6.208575   10.819247    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851758    8.040229   11.550552    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054523    5.878313   11.536678    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.525040    7.714691   12.476073    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.737258    5.521012   12.460841    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.271928    7.320526   13.261966    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.477283    5.102920   13.261616    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964513    6.964823   14.088443    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175122    4.741391   14.078166    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.667810    6.603928   14.948320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.872293    4.363561   14.940323    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.398591    6.223219   15.779403    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.181338    8.448115   15.788266    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.110946    5.849354   16.537250    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884948    8.056297   16.537484    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.797991    5.474591   17.495606    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.558945    7.697026   17.493983    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.471648    5.115941   18.207563    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.243905    7.350019   18.355433    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.154717    4.756386   18.897031    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.983591    6.964300   18.903067    ( 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 17:39:20  -138.062596  -3.25
iter:   2 17:40:30  -140.173733  -2.92  -2.71
iter:   3 17:41:40  -137.962887  -3.29  -2.10
iter:   4 17:42:50  -137.960250  -4.32  -3.32
iter:   5 17:44:00  -137.958142c -5.23  -3.37
iter:   6 17:45:11  -137.957952c -5.45  -3.56
iter:   7 17:46:21  -137.957754c -5.53  -3.64
iter:   8 17:47:31  -137.957772c -5.86  -3.88
iter:   9 17:48:42  -137.958721c -6.14  -3.99
iter:  10 17:49:52  -137.957687c -6.18  -3.87
iter:  11 17:51:03  -137.957836c -6.32  -4.20c
iter:  12 17:52:13  -137.957763c -6.85  -4.25c
iter:  13 17:53:23  -137.957684c -7.08  -4.37c
iter:  14 17:54:34  -137.957618c -7.25  -4.44c
iter:  15 17:55:44  -137.957646c -7.43c -4.67c

Converged after 15 iterations.

Dipole moment: (-156.648198, 0.379265, 0.027669) |e|*Ang

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

Kinetic:       -242.813350
Potential:      +38.339857
External:        +0.000000
XC:             +71.219115
Entropy (-ST):   -2.560351
Local:           -3.423093
--------------------------
Free energy:   -139.237822
Extrapolated:  -137.957646

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40745    1.46347
  0   358     -0.39629    1.41854
  0   359     -0.37258    1.31618
  0   360     -0.35210    1.22128

  1   357     -0.33804    1.15347
  1   358     -0.32879    1.10799
  1   359     -0.31292    1.02907
  1   360     -0.29338    0.93148


Fermi level: -0.30710

No gap

Forces in eV/Ang:
  0 Pd    0.00258   -0.00718    0.00812
  1 Pd   -0.00423   -0.00166   -0.00212
  2 Pd    0.00264    0.00177    0.01128
  3 Au    0.00056    0.00370    0.00996
  4 Pd   -0.00721   -0.01894    0.01623
  5 Au    0.00307   -0.00656   -0.00431
  6 Pd    0.00115   -0.01600   -0.00460
  7 Pd   -0.00317   -0.00810   -0.00829
  8 Pd   -0.00533   -0.00558   -0.00178
  9 Au    0.00378    0.01332    0.01813
 10 Pd   -0.00386   -0.00945   -0.02104
 11 Pd   -0.00183    0.00555   -0.01656
 12 Pd   -0.01636   -0.00388   -0.00007
 13 Pd    0.00080    0.01457    0.00997
 14 Pd    0.01878   -0.00533   -0.01844
 15 Pd    0.01443   -0.01398   -0.01627
 16 Pd   -0.00398    0.00701   -0.00415
 17 Pd   -0.00303   -0.00453   -0.00924
 18 Pd   -0.00644    0.00991   -0.00424
 19 Pd   -0.01454   -0.00298   -0.01526
 20 Au   -0.00057    0.01673   -0.00638
 21 Pd    0.00249    0.00558   -0.01750
 22 Pd   -0.00149   -0.00062    0.00302
 23 Pd    0.00070    0.00551   -0.00374
 24 Au   -0.00662    0.00436    0.01098
 25 Pd   -0.00453    0.00537    0.00596
 26 Pd    0.00140   -0.00240    0.01001
 27 Pd   -0.00371    0.00104    0.03437
 28 Pd    0.01478    0.01145   -0.00054
 29 Pd    0.00522   -0.00592    0.01863
 30 Pd    0.01720   -0.00595    0.00768
 31 Pd    0.01055    0.00366    0.00328
 32 Au   -0.00880   -0.00593    0.02797
 33 Pd   -0.00713    0.00749    0.01406
 34 Pd    0.01536   -0.00322   -0.00363
 35 Pd   -0.00433    0.00296   -0.00883
 36 Au    0.00095    0.00108    0.00585
 37 Au    0.00111   -0.00152   -0.00867
 38 Au    0.00790   -0.01578   -0.00587
 39 Pd    0.01120   -0.00180    0.01119
 40 Pd    0.00225   -0.00039    0.00155
 41 Pd   -0.00438    0.01353    0.01257
 42 Pd   -0.01074    0.00414   -0.01868
 43 Pd   -0.00473    0.01446    0.00377
 44 Pd   -0.01088   -0.00891   -0.00597
 45 Au   -0.01152    0.00486    0.00306
 46 Pd    0.00339   -0.00069   -0.00023
 47 Pd    0.00043    0.00048    0.00975

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    26.955    26.955   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    119.849   119.849   1.2% |
Hamiltonian:                                21.345     0.092   0.0% |
 Atomic:                                     6.356     5.366   0.1% |
  XC Correction:                             0.990     0.990   0.0% |
 Calculate atomic Hamiltonians:             10.137    10.137   0.1% |
 Communicate:                                0.010     0.010   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 4.704     4.704   0.0% |
LCAO initialization:                       116.447     0.314   0.0% |
 LCAO eigensolver:                           6.361     0.002   0.0% |
  Calculate projections:                     0.044     0.044   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.231     0.231   0.0% |
  Orbital Layouts:                           0.422     0.422   0.0% |
  Potential matrix:                          5.577     5.577   0.1% |
  Sum over cells:                            0.050     0.050   0.0% |
 LCAO to grid:                             108.493   108.493   1.1% |
 Set positions (LCAO WFS):                   1.279     0.408   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.586     0.586   0.0% |
  ST tci:                                    0.226     0.226   0.0% |
  mktci:                                     0.057     0.057   0.0% |
PWDescriptor:                                0.819     0.819   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                                9450.066   354.848   3.6% ||
 Davidson:                                7877.213  1388.592  14.2% |-----|
  Apply H:                                 807.135   790.637   8.1% |--|
   HMM T:                                   16.498    16.498   0.2% |
  Subspace diag:                          1344.327     0.038   0.0% |
   calc_h_matrix:                         1015.318   223.320   2.3% ||
    Apply H:                               791.998   773.338   7.9% |--|
     HMM T:                                 18.660    18.660   0.2% |
   diagonalize:                             24.412    24.412   0.2% |
   rotate_psi:                             304.559   304.559   3.1% ||
  calc. matrices:                         2892.331  1309.732  13.4% |----|
   Apply H:                               1582.599  1549.767  15.8% |-----|
    HMM T:                                  32.832    32.832   0.3% |
  diagonalize:                             907.264   907.264   9.3% |---|
  rotate_psi:                              537.564   537.564   5.5% |-|
 Density:                                  777.469     0.008   0.0% |
  Atomic density matrices:                   1.612     1.612   0.0% |
  Mix:                                     305.610   305.610   3.1% ||
  Multipole moments:                         0.143     0.143   0.0% |
  Pseudo density:                          470.096   470.089   4.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              415.066     2.268   0.0% |
  Atomic:                                   55.711    33.245   0.3% |
   XC Correction:                           22.466    22.466   0.2% |
  Calculate atomic Hamiltonians:           247.824   247.824   2.5% ||
  Communicate:                               0.058     0.058   0.0% |
  Poisson:                                   1.168     1.168   0.0% |
  XC 3D grid:                              108.037   108.037   1.1% |
 Orthonormalize:                            25.469     0.003   0.0% |
  calc_s_matrix:                             4.655     4.655   0.0% |
  inverse-cholesky:                          0.401     0.401   0.0% |
  projections:                              13.739    13.739   0.1% |
  rotate_psi_s:                              6.671     6.671   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      46.798    46.798   0.5% |
-------------------------------------------------------------------
Total:                                              9782.320 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 17:56:07 2023
