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

User:   lacmarco@node054.cluster
Date:   Wed Mar 22 19:14:26 2023
Arch:   x86_64
Pid:    67557
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: -10243855.690308

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: 222.55 MiB
  Calculator: 681.03 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: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 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: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                                        Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Pd          
                PPd            AAu                
          Pd             Pd             Au        
                   Au     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Au             Pd             Pd          
                PAu    Pd       Au                
          Pd                                      
                          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 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 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 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 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 Au    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 Au     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 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 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     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 19:17:47  -172.771832
iter:   2 19:18:56  -162.786919  -1.33  -1.21
iter:   3 19:20:03  -183.382935  -1.37  -1.26
iter:   4 19:21:11  -152.856116  -1.43  -1.20
iter:   5 19:22:19  -142.250197  -0.71  -1.35
iter:   6 19:23:26  -137.985024  -1.82  -1.71
iter:   7 19:24:35  -136.860296  -2.25  -1.79
iter:   8 19:25:41  -136.388370  -2.04  -1.83
iter:   9 19:26:48  -134.646868  -2.50  -1.90
iter:  10 19:27:56  -134.067392  -2.57  -1.99
iter:  11 19:29:04  -133.911184  -2.63  -2.08
iter:  12 19:30:11  -133.806392c -3.15  -2.18
iter:  13 19:31:19  -133.676339c -3.18  -2.25
iter:  14 19:32:26  -135.085520  -2.93  -2.41
iter:  15 19:33:33  -133.603596  -3.11  -2.14
iter:  16 19:34:40  -133.578643  -3.69  -2.64
iter:  17 19:35:47  -133.549257c -4.21  -2.79
iter:  18 19:36:50  -133.537538c -4.12  -2.89
iter:  19 19:37:58  -133.534054c -4.33  -3.08
iter:  20 19:39:04  -133.535118c -4.69  -3.22
iter:  21 19:40:10  -133.537167c -5.14  -3.20
iter:  22 19:41:15  -133.533254c -5.21  -3.21
iter:  23 19:42:22  -133.532621c -5.20  -3.42
iter:  24 19:43:29  -133.533262c -5.72  -3.54
iter:  25 19:44:47  -133.532997c -5.85  -3.61
iter:  26 19:45:55  -133.532691c -6.08  -3.71
iter:  27 19:47:02  -133.533475c -5.95  -3.88
iter:  28 19:48:10  -133.532927c -6.33  -3.91
iter:  29 19:49:18  -133.532954c -7.04  -4.10c
iter:  30 19:50:27  -133.532844c -6.53  -4.23c
iter:  31 19:51:34  -133.532648c -7.00  -4.39c
iter:  32 19:52:41  -133.532582c -7.12  -4.46c
iter:  33 19:53:48  -133.532647c -7.71c -4.60c

Converged after 33 iterations.

Dipole moment: (-158.065652, -0.993814, 0.042468) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -216.590602
Potential:      +21.412650
External:        +0.000000
XC:             +66.319586
Entropy (-ST):   -2.561887
Local:           -3.393338
--------------------------
Free energy:   -134.813590
Extrapolated:  -133.532647

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47014    1.50858
  0   350     -0.46276    1.48070
  0   351     -0.44679    1.41699
  0   352     -0.40866    1.24813

  1   349     -0.40077    1.21075
  1   350     -0.38338    1.12631
  1   351     -0.37438    1.08185
  1   352     -0.34633    0.94185


Fermi level: -0.35798

No gap

Forces in eV/Ang:
  0 Pd    0.21828   -0.05044    0.22852
  1 Pd    0.00946   -0.11829    0.37868
  2 Pd    0.03837   -0.00639   -0.03630
  3 Pd   -0.05084   -0.04675   -0.07394
  4 Pd    0.13810    0.04985   -0.30814
  5 Au   -0.02099    0.30254   -0.90914
  6 Pd   -0.22046    0.01749   -0.12303
  7 Pd    0.08508    0.15783   -0.07547
  8 Pd    0.00121    0.12201    0.01080
  9 Au   -0.29298    0.18318   -0.15015
 10 Pd    0.22307    0.04327    0.22588
 11 Au    0.13438    0.15408    0.50791
 12 Pd   -0.22629   -0.01535    0.06148
 13 Pd    0.12960    0.20872    0.14699
 14 Pd   -0.03686    0.04844    0.25690
 15 Pd   -0.01190   -0.13944    0.22602
 16 Pd    0.12493    0.06475    0.24010
 17 Pd    0.12537   -0.12206    0.36386
 18 Pd    0.02100    0.09413    0.20206
 19 Pd   -0.01628   -0.14509    0.12107
 20 Pd   -0.06809    0.13501   -0.16297
 21 Pd    0.08569   -0.02899   -0.10190
 22 Pd    0.03219    0.16735   -0.41704
 23 Pd   -0.24299   -0.10738   -0.62083
 24 Au    0.02587   -0.00264   -0.02731
 25 Pd    0.05626   -0.06644    0.24039
 26 Pd   -0.06436    0.00408   -0.03000
 27 Pd    0.13149    0.01043   -0.07578
 28 Pd   -0.20776   -0.09994   -0.68585
 29 Pd   -0.19049    0.06050   -0.35307
 30 Au    0.11300   -0.05603   -0.30329
 31 Pd   -0.11777   -0.02556   -0.22770
 32 Pd    0.08732    0.01477   -0.13373
 33 Au    0.06228   -0.29447   -0.14472
 34 Au   -0.13982   -0.17770   -0.00856
 35 Pd   -0.00227   -0.20719    0.01209
 36 Pd    0.02920   -0.01239    0.24662
 37 Au    0.04036   -0.19324    0.07709
 38 Au    0.07927    0.06188    0.33519
 39 Pd   -0.13717    0.17820    0.26785
 40 Pd   -0.08821   -0.18690    0.44679
 41 Pd    0.11568    0.03595    0.25276
 42 Pd    0.08457   -0.07941    0.34077
 43 Pd    0.00742    0.04510    0.30828
 44 Pd   -0.02030   -0.09164   -0.16857
 45 Pd   -0.05984    0.02376   -0.16400
 46 Au    0.02212    0.08792   -0.15226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.302714   -0.005044   10.022852    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077019    2.186816   10.037868    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591944    4.030211   10.815757    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787837    1.827529   10.811993    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.294696    3.669393   11.607959    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.483601    1.496017   11.547859    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951619    3.299717   12.445857    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.186987    1.115106   12.450613    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690635    2.943728   13.278627    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.866030    0.751200   13.262532    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405600    2.569413   14.119521    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.601545    0.381849   14.147724    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053443    2.197110   14.922467    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293846    0.020872   14.931018    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789234    1.837048   15.761396    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586917    4.016905   15.758309    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498193    1.472238   16.579103    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293423    3.652202   16.591479    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180579    1.108735   17.394685    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972037    3.283458   17.386586    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888519    0.746383   18.177569    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699082    2.928627   18.183677    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591325    0.383176   18.971549    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358994    2.554348   18.951170    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.873845    4.397026    9.997269    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672070    6.589291   10.024039    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.172043    8.428548   10.816386    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396442    6.230537   10.811809    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850482    8.051704   11.570189    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057023    5.869103   11.603466    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.575337    7.689654   12.427831    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757075    5.494057   12.435390    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289618    7.330294   13.264173    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.491927    5.100725   13.263075    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.959683    6.944606   14.096078    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178252    4.743011   14.098142    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669364    6.594696   14.940982    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.875294    4.377966   14.924029    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.391220    6.235683   15.769225    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164762    8.445959   15.762492    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.067251    5.844363   16.599772    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882827    8.065294   16.580369    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777309    5.488671   17.408557    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564780    7.699767   17.405307    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483670    5.121007   18.177010    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274902    7.331192   18.177467    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.975877    6.971168   18.998027    ( 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 19:55:27  -150.288685  -1.28
iter:   2 19:56:36  -212.881989  -0.85  -1.65
iter:   3 19:57:45  -140.285909  -1.45  -1.30
iter:   4 19:58:54  -135.713946  -2.08  -1.97
iter:   5 20:00:03  -134.625132  -2.74  -2.21
iter:   6 20:01:11  -134.453804  -3.40  -2.35
iter:   7 20:02:19  -134.345709c -2.67  -2.40
iter:   8 20:03:28  -133.975242  -3.53  -2.34
iter:   9 20:04:36  -133.896242  -3.53  -2.66
iter:  10 20:05:43  -133.888698c -3.95  -2.81
iter:  11 20:06:51  -133.874802c -4.16  -2.91
iter:  12 20:07:59  -133.872721c -4.63  -3.06
iter:  13 20:09:06  -133.898353c -4.79  -3.12
iter:  14 20:10:14  -133.870145c -4.41  -2.95
iter:  15 20:11:21  -133.870404c -4.97  -3.34
iter:  16 20:12:29  -133.870003c -5.42  -3.43
iter:  17 20:13:36  -133.869498c -5.03  -3.53
iter:  18 20:14:43  -133.869252c -5.64  -3.76
iter:  19 20:15:51  -133.869279c -5.92  -3.83
iter:  20 20:17:00  -133.869455c -5.94  -3.63
iter:  21 20:18:09  -133.868842c -6.13  -3.82
iter:  22 20:19:17  -133.868750c -6.36  -4.09c
iter:  23 20:20:26  -133.868731c -6.81  -4.24c
iter:  24 20:21:35  -133.868684c -6.85  -4.32c
iter:  25 20:22:44  -133.868777c -6.85  -4.39c
iter:  26 20:23:52  -133.868978c -7.12  -4.60c
iter:  27 20:25:01  -133.868803c -7.45c -4.42c

Converged after 27 iterations.

Dipole moment: (-157.199347, -1.295962, 0.049890) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -221.775617
Potential:      +25.682866
External:        +0.000000
XC:             +66.900153
Entropy (-ST):   -2.557599
Local:           -3.397405
--------------------------
Free energy:   -135.147602
Extrapolated:  -133.868803

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47440    1.49633
  0   350     -0.47191    1.48689
  0   351     -0.45309    1.41186
  0   352     -0.41758    1.25461

  1   349     -0.40717    1.20533
  1   350     -0.38747    1.10931
  1   351     -0.37534    1.04908
  1   352     -0.35514    0.94817


Fermi level: -0.36552

No gap

Forces in eV/Ang:
  0 Pd    0.18246   -0.04617    0.03573
  1 Pd    0.03049   -0.07251    0.13498
  2 Pd   -0.00366    0.04914   -0.11251
  3 Pd   -0.02444    0.00046   -0.05791
  4 Pd    0.02414    0.05709   -0.22331
  5 Au   -0.04891    0.00546   -0.32026
  6 Pd   -0.05696    0.14297   -0.00229
  7 Pd   -0.19958    0.05875    0.05671
  8 Pd    0.03324   -0.09881   -0.01044
  9 Au    0.14949   -0.00494    0.08451
 10 Pd    0.01792   -0.03531   -0.02844
 11 Au    0.00313    0.02394   -0.16293
 12 Pd   -0.03143    0.02002    0.07549
 13 Pd    0.05098   -0.02125    0.00808
 14 Pd   -0.04924   -0.03879    0.01249
 15 Pd    0.05386   -0.01651    0.01421
 16 Pd    0.10803   -0.00252   -0.02212
 17 Pd    0.13259    0.03944    0.16124
 18 Pd    0.03530    0.00910    0.20396
 19 Pd    0.01237   -0.04679    0.12136
 20 Pd   -0.05675    0.06122    0.00560
 21 Pd   -0.05357    0.02030    0.01980
 22 Pd   -0.02999    0.08977   -0.15422
 23 Pd   -0.13547   -0.04985   -0.24941
 24 Au    0.00267   -0.03200   -0.06943
 25 Pd    0.06465   -0.07730    0.03260
 26 Pd   -0.00956   -0.02581   -0.08950
 27 Pd    0.08802   -0.05619   -0.10640
 28 Pd   -0.06867    0.05704   -0.22028
 29 Pd   -0.08374    0.02375   -0.23639
 30 Au   -0.14038    0.14733    0.17503
 31 Pd   -0.10658    0.03753    0.02968
 32 Pd   -0.03912   -0.06353    0.06267
 33 Au    0.04233   -0.00440    0.09125
 34 Au   -0.00500    0.05473    0.01240
 35 Pd   -0.02285   -0.02794    0.06833
 36 Pd    0.06485   -0.03620    0.03086
 37 Au   -0.01257   -0.01163    0.06461
 38 Au    0.00913   -0.03997   -0.12889
 39 Pd    0.04831    0.05351    0.01598
 40 Pd    0.03125   -0.15755    0.17918
 41 Pd   -0.00697   -0.08731    0.00595
 42 Pd    0.01053   -0.07278    0.20414
 43 Pd    0.03177    0.02060    0.21962
 44 Pd   -0.01647   -0.02843   -0.01377
 45 Pd   -0.02122    0.06584    0.05025
 46 Au   -0.00735    0.11279   -0.00543

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331917   -0.012308   10.033440    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081190    2.174384   10.065166    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592479    4.036368   10.800325    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.783359    1.826363   10.802603    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.301422    3.678047   11.571143    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.476756    1.504650   11.482812    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938509    3.318576   12.442337    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163532    1.126804   12.455934    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694944    2.934210   13.277566    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.877590    0.755365   13.269473    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.413753    2.566003   14.121782    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.605470    0.388968   14.140069    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.043467    2.199284   14.933794    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303804    0.023607   14.935911    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781931    1.833325   15.769737    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593537    4.011126   15.766062    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515371    1.473611   16.582550    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313774    3.654079   16.621767    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.185673    1.112373   17.426231    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973202    3.273633   17.405379    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879431    0.757800   18.174018    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694433    2.930479   18.183554    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588310    0.399115   18.940770    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.335190    2.545117   18.902799    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.874867    4.392839    9.987618    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681865    6.577601   10.034536    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169125    8.425333   10.804082    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.411216    6.223579   10.796129    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.836199    8.056425   11.523863    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.041254    5.873745   11.563789    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.560233    7.707147   12.442407    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740271    5.498216   12.433242    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286872    7.322504   13.268734    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.499007    5.092441   13.271025    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.955375    6.946992   14.097449    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175251    4.733985   14.107253    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678475    6.589713   14.951418    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.874734    4.371404   14.934365    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.394472    6.232160   15.761423    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167384    8.457517   15.771569    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.068960    5.819188   16.634543    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884961    8.054999   16.587760    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780881    5.477223   17.443761    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.569063    7.703600   17.441652    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481019    5.114947   18.170819    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270603    7.340288   18.179635    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.975511    6.987988   18.993338    ( 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 20:26:41  -141.861584  -1.67
iter:   2 20:27:49  -185.748279  -1.14  -1.80
iter:   3 20:28:58  -137.933917  -1.73  -1.41
iter:   4 20:30:07  -134.621523  -2.31  -2.10
iter:   5 20:31:15  -134.238968  -3.11  -2.46
iter:   6 20:32:24  -134.098154  -3.48  -2.59
iter:   7 20:33:32  -134.138124c -3.35  -2.70
iter:   8 20:34:40  -134.008816c -4.27  -2.58
iter:   9 20:35:49  -133.996420c -4.18  -2.91
iter:  10 20:36:57  -133.991230c -4.30  -3.05
iter:  11 20:38:06  -133.988964c -4.76  -3.18
iter:  12 20:39:14  -133.987726c -5.03  -3.26
iter:  13 20:40:22  -133.995686c -5.15  -3.32
iter:  14 20:41:36  -133.986863c -4.89  -3.22
iter:  15 20:42:45  -133.985240c -5.51  -3.40
iter:  16 20:43:57  -133.985402c -5.93  -3.61
iter:  17 20:45:08  -133.984810c -5.95  -3.61
iter:  18 20:46:19  -133.984763c -5.77  -3.78
iter:  19 20:47:29  -133.985683c -5.84  -3.97
iter:  20 20:48:40  -133.984806c -6.52  -3.91
iter:  21 20:49:50  -133.985017c -6.86  -4.13c
iter:  22 20:51:01  -133.985148c -6.81  -4.28c
iter:  23 20:52:10  -133.985178c -7.02  -4.41c
iter:  24 20:53:20  -133.985218c -7.33  -4.46c
iter:  25 20:54:31  -133.985258c -7.57c -4.57c

Converged after 25 iterations.

Dipole moment: (-157.003073, -0.666002, 0.052136) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -226.166103
Potential:      +29.240993
External:        +0.000000
XC:             +67.613011
Entropy (-ST):   -2.540952
Local:           -3.402683
--------------------------
Free energy:   -135.255734
Extrapolated:  -133.985258

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48286    1.48831
  0   350     -0.47717    1.46635
  0   351     -0.46200    1.40494
  0   352     -0.42824    1.25500

  1   349     -0.41812    1.20711
  1   350     -0.39317    1.08518
  1   351     -0.38045    1.02176
  1   352     -0.36417    0.94044


Fermi level: -0.37609

No gap

Forces in eV/Ang:
  0 Pd    0.07949   -0.08618    0.00687
  1 Pd    0.03866   -0.03981    0.01200
  2 Pd   -0.01224    0.06331   -0.01855
  3 Pd   -0.03760    0.03586   -0.02113
  4 Pd   -0.08161    0.04391   -0.09851
  5 Au   -0.01635   -0.02471   -0.15575
  6 Pd    0.02233    0.04500    0.07783
  7 Pd   -0.02966    0.00198    0.10618
  8 Pd    0.03214    0.00231   -0.05236
  9 Au   -0.04228   -0.01090   -0.03218
 10 Pd   -0.04826   -0.00592   -0.07039
 11 Au   -0.00119   -0.02662   -0.09584
 12 Pd    0.04953   -0.00108    0.04841
 13 Pd   -0.00017   -0.05720    0.07813
 14 Pd    0.05320   -0.03095   -0.02728
 15 Pd    0.02813   -0.02866   -0.02818
 16 Pd    0.00504   -0.08026   -0.26937
 17 Pd    0.07226    0.07569   -0.00840
 18 Pd    0.03202   -0.04917    0.10547
 19 Pd    0.03573   -0.00030    0.10486
 20 Pd   -0.01331    0.00407    0.08059
 21 Pd   -0.09983    0.01642    0.02025
 22 Pd   -0.07718    0.03698    0.00905
 23 Pd   -0.04488    0.01506    0.08496
 24 Au    0.00038   -0.02521   -0.04914
 25 Pd    0.08192   -0.01762    0.03206
 26 Pd    0.01590   -0.00140    0.03906
 27 Pd   -0.06605   -0.00305    0.00945
 28 Pd   -0.01695    0.02133   -0.07827
 29 Pd    0.02024    0.03446   -0.07606
 30 Au   -0.07060   -0.00393    0.05817
 31 Pd   -0.02421    0.03030    0.07005
 32 Pd   -0.01487    0.01715   -0.02469
 33 Au   -0.05203    0.03281   -0.08544
 34 Au    0.00984   -0.00492   -0.00056
 35 Pd    0.03324    0.03419    0.01866
 36 Pd   -0.02001   -0.00875    0.05373
 37 Au    0.01459    0.05220    0.05905
 38 Au    0.04762    0.01090    0.01414
 39 Pd    0.03649   -0.06359   -0.01283
 40 Pd    0.02103   -0.03656    0.03712
 41 Pd    0.01604   -0.07144   -0.14244
 42 Pd   -0.00194   -0.02503    0.07915
 43 Pd    0.04668   -0.03279    0.07160
 44 Pd    0.01530    0.04504    0.01309
 45 Pd   -0.01147    0.01591    0.02608
 46 Au   -0.02418    0.10346    0.07900

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.353503   -0.026150   10.039771    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087580    2.164206   10.078900    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591422    4.046420   10.792621    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.776641    1.830166   10.796196    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.294369    3.686921   11.543859    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.472256    1.506953   11.433734    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935171    3.330615   12.450080    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152869    1.132246   12.470598    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700471    2.932492   13.270610    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.873342    0.756935   13.266280    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.412183    2.564520   14.115490    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.607776    0.389227   14.129785    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.044579    2.199716   14.944213    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.308157    0.019007   14.948803    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786051    1.828578   15.771214    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599184    4.004349   15.766961    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522692    1.464346   16.551279    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.330740    3.663308   16.633729    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191614    1.108085   17.451761    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978015    3.269127   17.425978    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874176    0.763217   18.181753    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680892    2.932928   18.185209    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577728    0.410501   18.928263    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.319573    2.543105   18.892510    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.875475    4.388227    9.977951    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696034    6.570964   10.044169    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169649    8.424146   10.804828    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.408709    6.221022   10.791582    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.827559    8.059808   11.492755    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.037049    5.880199   11.538055    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.547283    7.711827   12.451916    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.730678    5.503222   12.439511    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284846    7.322303   13.265871    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.495189    5.091359   13.261384    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.954004    6.945569   14.097747    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178515    4.733608   14.112706    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.679126    6.586865   14.963862    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.876777    4.374258   14.945963    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.402327    6.232958   15.763656    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171700    8.454693   15.775233    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.071431    5.804687   16.654522    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888729    8.042823   16.574139    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.782537    5.469602   17.468330    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576499    7.701040   17.465337    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481940    5.117942   18.169001    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267211    7.345488   18.182233    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.972489    7.007475   19.000594    ( 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 20:56:11  -134.928083  -2.12
iter:   2 20:57:21  -134.486730  -2.42  -2.25
iter:   3 20:58:31  -134.677139  -3.09  -2.50
iter:   4 20:59:41  -134.085249  -3.48  -2.32
iter:   5 21:00:52  -134.046654  -4.14  -2.81
iter:   6 21:02:01  -134.041858c -4.31  -3.08
iter:   7 21:03:12  -134.038780c -4.58  -3.18
iter:   8 21:04:22  -134.037258c -4.67  -3.29
iter:   9 21:05:32  -134.037302c -5.15  -3.43
iter:  10 21:06:42  -134.039941c -5.04  -3.53
iter:  11 21:07:52  -134.036352c -5.35  -3.32
iter:  12 21:09:02  -134.036108c -5.75  -3.70
iter:  13 21:10:13  -134.035772c -6.07  -3.83
iter:  14 21:11:22  -134.035644c -5.95  -3.89
iter:  15 21:12:33  -134.035766c -6.08  -4.07c
iter:  16 21:13:43  -134.035515c -6.60  -4.21c
iter:  17 21:14:54  -134.035674c -6.83  -4.19c
iter:  18 21:16:04  -134.035655c -6.91  -4.33c
iter:  19 21:17:15  -134.035640c -7.03  -4.45c
iter:  20 21:18:25  -134.035662c -7.29  -4.54c
iter:  21 21:19:35  -134.035704c -7.51c -4.67c

Converged after 21 iterations.

Dipole moment: (-155.592341, 0.319712, 0.052971) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -229.753742
Potential:      +32.169246
External:        +0.000000
XC:             +68.204364
Entropy (-ST):   -2.528051
Local:           -3.391547
--------------------------
Free energy:   -135.299730
Extrapolated:  -134.035704

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49077    1.48239
  0   350     -0.48197    1.44794
  0   351     -0.47091    1.40265
  0   352     -0.43536    1.24402

  1   349     -0.42813    1.20973
  1   350     -0.39834    1.06387
  1   351     -0.38616    1.00307
  1   352     -0.37095    0.92716


Fermi level: -0.38555

No gap

Forces in eV/Ang:
  0 Pd    0.01157   -0.05848    0.01168
  1 Pd    0.00455   -0.01298   -0.00288
  2 Pd   -0.03980    0.00377   -0.01570
  3 Pd   -0.00871    0.04094    0.00086
  4 Pd   -0.03872   -0.00760   -0.01738
  5 Au    0.01815   -0.04619   -0.06203
  6 Pd    0.01269    0.01318    0.04956
  7 Pd   -0.02075   -0.00090    0.05126
  8 Pd   -0.00735    0.00497   -0.05223
  9 Au   -0.01857   -0.00518   -0.01868
 10 Pd   -0.01229    0.03662   -0.09335
 11 Au   -0.05090   -0.04295   -0.15486
 12 Pd    0.04934   -0.00790    0.06020
 13 Pd    0.00524   -0.05525    0.04560
 14 Pd    0.03481   -0.02110   -0.04321
 15 Pd    0.03134    0.01030   -0.03182
 16 Pd    0.00821   -0.02231   -0.05719
 17 Pd   -0.01489   -0.01993   -0.03237
 18 Pd   -0.01956   -0.00848    0.03374
 19 Pd    0.02100    0.00807    0.05968
 20 Pd    0.01352   -0.03048    0.05380
 21 Pd   -0.01757   -0.00524   -0.00326
 22 Pd   -0.05159    0.02431   -0.02222
 23 Pd   -0.04539    0.01051    0.05211
 24 Au    0.00415    0.00401    0.00413
 25 Pd    0.03163    0.01590    0.00134
 26 Pd    0.02050    0.00029    0.04356
 27 Pd   -0.05382    0.02260    0.02499
 28 Pd    0.02548    0.01014   -0.00233
 29 Pd    0.04522    0.00238    0.00254
 30 Au   -0.01808    0.00197    0.01700
 31 Pd   -0.01171    0.01148    0.03091
 32 Pd   -0.01934    0.00345   -0.02090
 33 Au   -0.01816    0.05670   -0.01037
 34 Au   -0.01325    0.00571   -0.04681
 35 Pd   -0.00966    0.03895   -0.03609
 36 Pd    0.01292   -0.02151    0.04246
 37 Au    0.03710    0.01028    0.06343
 38 Au    0.00978   -0.01723   -0.01999
 39 Pd    0.04153   -0.05422   -0.01497
 40 Pd    0.04668    0.05177    0.01601
 41 Pd    0.00257   -0.04792   -0.04160
 42 Pd   -0.01459    0.03096    0.03308
 43 Pd   -0.00886   -0.02058    0.02011
 44 Pd    0.01657    0.02517    0.02612
 45 Pd    0.02329   -0.01321    0.04829
 46 Au   -0.01412    0.07475    0.04468

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.366238   -0.040328   10.045681    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090823    2.157151   10.087441    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585415    4.050884   10.786061    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772455    1.837151   10.792938    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287601    3.689817   11.527218    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.472679    1.503117   11.397748    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.933643    3.338490   12.459064    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144345    1.135788   12.483213    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701644    2.932276   13.260528    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.868994    0.757935   13.262460    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.411668    2.569305   14.100855    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.602012    0.384366   14.105041    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050226    2.198835   14.957962    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.311947    0.010536   14.960968    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791673    1.823740   15.767308    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606287    4.002423   15.764349    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.528595    1.458409   16.533904    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.336735    3.663044   16.637549    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191286    1.106200   17.469236    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982754    3.267196   17.444029    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.873229    0.762245   18.191176    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673742    2.933013   18.184798    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566445    0.420201   18.915898    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.304234    2.542593   18.889207    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.876509    4.386868    9.974284    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.706625    6.569661   10.049688    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.172272    8.423498   10.810166    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401977    6.222878   10.791880    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.826110    8.062438   11.474414    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.039920    5.883422   11.524387    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.539347    7.715138   12.457634    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.723576    5.506871   12.444908    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281442    7.322045   13.261673    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.492223    5.097225   13.256782    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.950529    6.945367   14.091020    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177860    4.737408   14.110129    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682285    6.582193   14.976415    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.883069    4.375195   14.960553    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.407057    6.230610   15.762198    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178904    8.447693   15.776350    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.078919    5.804205   16.668972    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891095    8.030854   16.565360    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781666    5.470165   17.486383    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578107    7.697734   17.481145    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484342    5.121640   18.170881    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.268835    7.346262   18.189700    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.969465    7.027041   19.008447    ( 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 21:21:16  -134.726252  -2.35
iter:   2 21:22:38  -137.261447  -2.41  -2.33
iter:   3 21:23:45  -134.809572  -2.67  -2.05
iter:   4 21:24:51  -134.101813  -3.50  -2.32
iter:   5 21:25:56  -134.066396  -4.09  -2.94
iter:   6 21:27:02  -134.062370c -4.61  -3.15
iter:   7 21:28:10  -134.060803c -4.71  -3.25
iter:   8 21:29:17  -134.058286c -4.83  -3.37
iter:   9 21:30:24  -134.059956c -5.31  -3.51
iter:  10 21:31:32  -134.057615c -5.48  -3.53
iter:  11 21:32:39  -134.057645c -5.41  -3.58
iter:  12 21:33:47  -134.057493c -5.93  -3.85
iter:  13 21:34:53  -134.057233c -6.05  -3.92
iter:  14 21:36:00  -134.057267c -6.44  -4.12c
iter:  15 21:37:08  -134.057123c -6.44  -4.17c
iter:  16 21:38:15  -134.057222c -6.72  -4.21c
iter:  17 21:39:23  -134.057073c -7.00  -4.39c
iter:  18 21:40:31  -134.057119c -7.28  -4.48c
iter:  19 21:41:39  -134.057083c -7.37  -4.62c
iter:  20 21:42:48  -134.057103c -7.58c -4.73c

Converged after 20 iterations.

Dipole moment: (-154.456390, 1.417910, 0.052155) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -231.931794
Potential:      +33.943241
External:        +0.000000
XC:             +68.578749
Entropy (-ST):   -2.519469
Local:           -3.387566
--------------------------
Free energy:   -135.316838
Extrapolated:  -134.057103

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49710    1.47858
  0   350     -0.48737    1.44024
  0   351     -0.47774    1.40059
  0   352     -0.44131    1.23759

  1   349     -0.43554    1.21016
  1   350     -0.40302    1.05073
  1   351     -0.39119    0.99163
  1   352     -0.37638    0.91774


Fermi level: -0.39287

No gap

Forces in eV/Ang:
  0 Pd   -0.01313   -0.00769   -0.00982
  1 Pd   -0.02120    0.00688    0.00007
  2 Pd   -0.01820   -0.03270    0.00240
  3 Pd    0.00793    0.01511    0.00627
  4 Pd   -0.00264   -0.02223    0.02457
  5 Au    0.02052   -0.01787   -0.00941
  6 Pd   -0.00969   -0.00923    0.02685
  7 Pd    0.00306   -0.00006    0.00831
  8 Pd   -0.00814    0.01539   -0.02396
  9 Au   -0.02339    0.01405    0.00066
 10 Pd   -0.00533   -0.00116   -0.04502
 11 Au   -0.01018    0.00119   -0.05447
 12 Pd    0.00890   -0.00220    0.03512
 13 Pd   -0.02313    0.00396    0.00032
 14 Pd    0.03540   -0.02669   -0.02250
 15 Pd    0.02475    0.00022   -0.01013
 16 Pd   -0.01673   -0.01116   -0.02494
 17 Pd   -0.02912   -0.03420   -0.04638
 18 Pd   -0.02203   -0.00050   -0.00971
 19 Pd   -0.00853    0.00705    0.01492
 20 Pd   -0.00445   -0.00542   -0.01094
 21 Pd    0.02285    0.01002   -0.03329
 22 Pd   -0.00713    0.00538   -0.01389
 23 Pd   -0.02338    0.01351    0.03316
 24 Au   -0.01250    0.02217    0.02246
 25 Pd   -0.02158    0.02789   -0.02803
 26 Pd    0.01711    0.00613    0.01769
 27 Pd    0.00457   -0.00436    0.02275
 28 Pd    0.03658    0.00425    0.01619
 29 Pd    0.01635   -0.02397    0.02954
 30 Au    0.02049   -0.00224    0.01037
 31 Pd    0.01073   -0.00718    0.01225
 32 Pd   -0.01237    0.01047   -0.00439
 33 Au   -0.02008    0.02249    0.00238
 34 Au   -0.00463   -0.02130   -0.03171
 35 Pd    0.01060    0.00411   -0.02350
 36 Pd    0.00064    0.00600    0.00487
 37 Au    0.00005    0.00124    0.02747
 38 Au    0.02553   -0.02292    0.02117
 39 Pd    0.01572   -0.02179    0.00468
 40 Pd    0.01255    0.03795   -0.02561
 41 Pd    0.01320    0.01388   -0.02424
 42 Pd    0.00022    0.03726    0.01790
 43 Pd   -0.01738   -0.00321   -0.00836
 44 Pd    0.01178   -0.00087    0.01369
 45 Pd    0.00838   -0.02590    0.02079
 46 Au    0.00667    0.02009    0.04783

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.366926   -0.043650   10.045330    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088972    2.156767   10.088689    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582344    4.047981   10.785250    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772628    1.840103   10.793099    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285933    3.687829   11.527242    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.475054    1.500244   11.390901    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932414    3.338836   12.463906    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143160    1.136283   12.486538    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701024    2.933942   13.256022    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.865663    0.759617   13.261985    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.410677    2.569764   14.093039    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.599947    0.383667   14.094345    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052355    2.198470   14.964318    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.309741    0.009456   14.963028    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796866    1.819707   15.763889    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610396    4.002082   15.762584    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.527520    1.455858   16.527161    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.334540    3.659391   16.632573    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188805    1.105622   17.471140    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982592    3.267769   17.448880    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.872481    0.761492   18.191642    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674900    2.934316   18.180950    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563621    0.422391   18.912571    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.299072    2.544182   18.893058    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.875169    4.389156    9.976145    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705976    6.572650   10.047237    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174753    8.424100   10.813119    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401300    6.222554   10.794589    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.830170    8.063497   11.473441    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.042345    5.881197   11.525524    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.540161    7.715475   12.460203    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.723681    5.506717   12.447549    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279365    7.323264   13.260556    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.489206    5.100964   13.256158    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.949585    6.942910   14.086335    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.179156    4.738636   14.107131    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682760    6.582178   14.978940    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.884000    4.375775   14.966155    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.410941    6.227559   15.764325    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182039    8.443822   15.776918    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.081613    5.808383   16.668142    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893014    8.030393   16.560515    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781539    5.474500   17.491464    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576519    7.696741   17.482794    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486135    5.122272   18.172875    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270004    7.343431   18.193434    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.969703    7.032714   19.015624    ( 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 21:44:27  -134.100886  -3.30
iter:   2 21:45:35  -134.900745  -3.38  -2.91
iter:   3 21:46:43  -134.065151  -3.71  -2.30
iter:   4 21:47:51  -134.064035  -4.71  -3.43
iter:   5 21:48:59  -134.062800c -5.30  -3.53
iter:   6 21:50:07  -134.062652c -5.42  -3.64
iter:   7 21:51:14  -134.062313c -5.59  -3.75
iter:   8 21:52:23  -134.063240c -5.84  -3.89
iter:   9 21:53:31  -134.062276c -6.17  -3.81
iter:  10 21:54:40  -134.062310c -6.23  -3.86
iter:  11 21:55:48  -134.062329c -6.42  -4.22c
iter:  12 21:56:56  -134.062309c -6.78  -4.23c
iter:  13 21:58:04  -134.062221c -7.22  -4.37c
iter:  14 21:59:11  -134.062231c -7.24  -4.44c
iter:  15 22:00:19  -134.062139c -7.07  -4.61c
iter:  16 22:01:27  -134.062217c -7.84c -4.72c

Converged after 16 iterations.

Dipole moment: (-154.483099, 1.676618, 0.049899) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -232.467421
Potential:      +34.388829
External:        +0.000000
XC:             +68.653581
Entropy (-ST):   -2.518488
Local:           -3.377963
--------------------------
Free energy:   -135.321461
Extrapolated:  -134.062217

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49857    1.47879
  0   350     -0.48907    1.44133
  0   351     -0.47888    1.39940
  0   352     -0.44288    1.23828

  1   349     -0.43723    1.21146
  1   350     -0.40431    1.05006
  1   351     -0.39280    0.99254
  1   352     -0.37806    0.91904


Fermi level: -0.39429

No gap

Forces in eV/Ang:
  0 Pd   -0.00132   -0.00365   -0.00565
  1 Pd   -0.01332    0.00820    0.00652
  2 Pd   -0.00110   -0.00682   -0.00187
  3 Pd    0.00064   -0.00182    0.00136
  4 Pd   -0.00400   -0.00640    0.02031
  5 Au    0.00931   -0.00351   -0.00849
  6 Pd   -0.00407   -0.01237    0.00470
  7 Pd    0.01129   -0.00613   -0.01044
  8 Pd   -0.00837    0.01088    0.00144
  9 Au   -0.00772    0.00242    0.00907
 10 Pd   -0.00122    0.00071   -0.01557
 11 Au   -0.00762    0.00435   -0.02302
 12 Pd   -0.00500   -0.00766    0.01595
 13 Pd   -0.00051    0.00257   -0.00253
 14 Pd    0.00621    0.00078   -0.00479
 15 Pd    0.00105    0.00617   -0.00474
 16 Pd   -0.00481    0.00404    0.01321
 17 Pd   -0.01550   -0.02399   -0.01692
 18 Pd   -0.01754   -0.00590   -0.00354
 19 Pd   -0.00775    0.00653    0.00456
 20 Pd   -0.00808    0.00537   -0.02256
 21 Pd    0.00959    0.01080   -0.03336
 22 Pd    0.00419    0.00227   -0.01233
 23 Pd   -0.00629    0.00453   -0.00282
 24 Au   -0.01418    0.01663    0.01853
 25 Pd   -0.01499    0.01206   -0.00689
 26 Pd    0.00886    0.00069    0.00355
 27 Pd    0.00854   -0.01180    0.00884
 28 Pd    0.01304    0.00101    0.01184
 29 Pd   -0.00601   -0.00615    0.01911
 30 Au    0.02011   -0.01159   -0.01816
 31 Pd    0.01697   -0.00407   -0.00585
 32 Pd    0.00126    0.00545    0.01409
 33 Au    0.00004   -0.00110    0.00904
 34 Au    0.00069    0.00136   -0.01628
 35 Pd   -0.00757   -0.00856   -0.00605
 36 Pd    0.00305    0.00504   -0.00031
 37 Au    0.00977   -0.01169    0.02236
 38 Au    0.00672   -0.00133    0.01159
 39 Pd   -0.00734   -0.00436    0.00381
 40 Pd    0.00854    0.01547   -0.00399
 41 Pd   -0.00039    0.00870    0.00558
 42 Pd    0.00211    0.02144    0.01388
 43 Pd    0.00118   -0.00070   -0.00602
 44 Pd    0.00475   -0.00294    0.00895
 45 Pd    0.00114   -0.01276    0.01308
 46 Au    0.00887    0.00602    0.01582

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    29.276    29.276   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    123.404   123.404   1.2% |
Hamiltonian:                                22.654     0.129   0.0% |
 Atomic:                                     6.436     5.574   0.1% |
  XC Correction:                             0.862     0.862   0.0% |
 Calculate atomic Hamiltonians:             11.196    11.196   0.1% |
 Communicate:                                0.019     0.019   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.077     0.077   0.0% |
 XC 3D grid:                                 4.796     4.796   0.0% |
LCAO initialization:                       112.400     0.376   0.0% |
 LCAO eigensolver:                           6.425     0.003   0.0% |
  Calculate projections:                     0.049     0.049   0.0% |
  DenseAtomicCorrection:                     0.058     0.058   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           0.573     0.573   0.0% |
  Potential matrix:                          5.661     5.661   0.1% |
  Sum over cells:                            0.064     0.064   0.0% |
 LCAO to grid:                             104.236   104.236   1.0% |
 Set positions (LCAO WFS):                   1.363     0.291   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.760     0.760   0.0% |
  ST tci:                                    0.249     0.249   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.885     0.885   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                                9708.463   446.542   4.4% |-|
 Davidson:                                8029.129  1509.385  15.0% |-----|
  Apply H:                                 817.232   802.501   8.0% |--|
   HMM T:                                   14.732    14.732   0.1% |
  Subspace diag:                          1338.561     0.039   0.0% |
   calc_h_matrix:                          976.426   202.232   2.0% ||
    Apply H:                               774.194   759.720   7.6% |--|
     HMM T:                                 14.474    14.474   0.1% |
   diagonalize:                             41.819    41.819   0.4% |
   rotate_psi:                             320.277   320.277   3.2% ||
  calc. matrices:                         2933.487  1339.712  13.3% |----|
   Apply H:                               1593.776  1564.507  15.6% |-----|
    HMM T:                                  29.269    29.269   0.3% |
  diagonalize:                             778.774   778.774   7.8% |--|
  rotate_psi:                              651.689   651.689   6.5% |--|
 Density:                                  790.848     0.010   0.0% |
  Atomic density matrices:                   1.974     1.974   0.0% |
  Mix:                                     318.199   318.199   3.2% ||
  Multipole moments:                         0.144     0.144   0.0% |
  Pseudo density:                          470.521   470.513   4.7% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              414.343     2.339   0.0% |
  Atomic:                                   49.743    30.095   0.3% |
   XC Correction:                           19.648    19.648   0.2% |
  Calculate atomic Hamiltonians:           252.120   252.120   2.5% ||
  Communicate:                               0.149     0.149   0.0% |
  Poisson:                                   1.160     1.160   0.0% |
  XC 3D grid:                              108.832   108.832   1.1% |
 Orthonormalize:                            27.602     0.003   0.0% |
  calc_s_matrix:                             4.714     4.714   0.0% |
  inverse-cholesky:                          0.536     0.536   0.0% |
  projections:                              15.320    15.320   0.2% |
  rotate_psi_s:                              7.030     7.030   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      45.005    45.005   0.4% |
-------------------------------------------------------------------
Total:                                             10042.129 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 22:01:48 2023
