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

User:   lacmarco@node047.cluster
Date:   Wed Mar 22 14:50:02 2023
Arch:   x86_64
Pid:    75123
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: 226.84 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    Pd                 
                                        Pd        
                   Pd             Au              
             Au     Au      Au     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Au          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Au              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Au          
                PPd    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 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 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 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 Au    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 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 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 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     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 14:53:25  -175.457904
iter:   2 14:54:32  -164.722120  -1.26  -1.20
iter:   3 14:55:40  -167.995798  -1.58  -1.26
iter:   4 14:56:42  -164.989092  -1.29  -1.25
iter:   5 14:57:36  -149.625947  -0.77  -1.29
iter:   6 14:58:29  -144.501239  -1.34  -1.59
iter:   7 14:59:23  -138.118990  -1.90  -1.76
iter:   8 15:00:30  -135.913451  -2.01  -1.82
iter:   9 15:01:44  -136.738755  -2.25  -1.93
iter:  10 15:02:58  -136.369602  -2.48  -1.96
iter:  11 15:04:12  -135.118003  -2.81  -2.00
iter:  12 15:05:26  -135.020516  -3.16  -2.15
iter:  13 15:06:40  -134.937940c -3.19  -2.19
iter:  14 15:07:54  -134.864438c -3.35  -2.28
iter:  15 15:09:09  -134.890707c -3.37  -2.39
iter:  16 15:10:23  -134.926201c -3.30  -2.44
iter:  17 15:11:37  -134.676590c -3.52  -2.46
iter:  18 15:12:51  -134.655926c -3.68  -2.75
iter:  19 15:14:05  -134.643907c -4.32  -2.97
iter:  20 15:15:16  -134.637375c -4.49  -3.02
iter:  21 15:16:31  -134.635891c -4.60  -3.17
iter:  22 15:17:44  -134.640550c -4.81  -3.20
iter:  23 15:18:59  -134.633521c -5.29  -3.19
iter:  24 15:20:13  -134.632885c -5.01  -3.37
iter:  25 15:21:26  -134.633804c -5.22  -3.48
iter:  26 15:22:28  -134.632876c -5.65  -3.60
iter:  27 15:23:33  -134.632760c -6.15  -3.78
iter:  28 15:24:42  -134.634575c -6.01  -3.87
iter:  29 15:25:50  -134.632824c -6.14  -3.66
iter:  30 15:27:03  -134.632929c -6.63  -3.99
iter:  31 15:28:12  -134.633005c -6.91  -4.07c
iter:  32 15:29:21  -134.632754c -6.63  -4.14c
iter:  33 15:30:31  -134.632796c -6.89  -4.23c
iter:  34 15:31:40  -134.633048c -7.19  -4.37c
iter:  35 15:32:49  -134.632765c -7.37  -4.25c
iter:  36 15:33:58  -134.632787c -7.75c -4.40c

Converged after 36 iterations.

Dipole moment: (-156.393668, 1.518955, 0.075646) |e|*Ang

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

Kinetic:       -229.063451
Potential:      +29.929983
External:        +0.000000
XC:             +69.149077
Entropy (-ST):   -2.577357
Local:           -3.359717
--------------------------
Free energy:   -135.921465
Extrapolated:  -134.632787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49643    1.49035
  0   350     -0.46085    1.34398
  0   351     -0.45450    1.31571
  0   352     -0.43134    1.20798

  1   349     -0.43773    1.23833
  1   350     -0.40390    1.07371
  1   351     -0.40077    1.05812
  1   352     -0.38236    0.96614


Fermi level: -0.38913

No gap

Forces in eV/Ang:
  0 Pd    0.14779    0.04213    0.41983
  1 Pd   -0.01904   -0.10753    0.45165
  2 Pd    0.26010   -0.10168    0.05106
  3 Pd   -0.05799   -0.06607   -0.04621
  4 Pd   -0.04338    0.01315   -0.20582
  5 Pd    0.18959    0.10760   -0.29359
  6 Pd   -0.30918   -0.05312    0.04573
  7 Pd   -0.04705    0.02689   -0.03046
  8 Au    0.05712   -0.03372    0.01467
  9 Pd   -0.20327   -0.07687    0.10356
 10 Pd    0.15432   -0.05848    0.03948
 11 Pd    0.10995    0.15092    0.10503
 12 Pd   -0.05280    0.01531   -0.06611
 13 Pd    0.14367    0.15975   -0.10029
 14 Pd   -0.15858    0.13857   -0.31108
 15 Pd    0.13516    0.05503   -0.00445
 16 Pd    0.27055   -0.09096   -0.18445
 17 Pd    0.12369    0.01217    0.07965
 18 Pd   -0.01399    0.00223    0.10825
 19 Pd   -0.06648   -0.03023   -0.02899
 20 Au   -0.36152    0.05270    0.51595
 21 Au   -0.21488    0.31283    0.35786
 22 Pd    0.08846   -0.06788   -0.16542
 23 Au    0.09877   -0.08202   -0.09757
 24 Au   -0.10410   -0.13626   -0.10587
 25 Au    0.19754   -0.00018   -0.18547
 26 Pd   -0.19199    0.06189    0.10447
 27 Pd    0.14324   -0.02713    0.19029
 28 Au   -0.18826    0.17949   -0.51086
 29 Pd   -0.29922   -0.01874   -0.13194
 30 Pd    0.23806    0.18213   -0.02736
 31 Pd   -0.09000   -0.00582    0.08521
 32 Pd    0.02560   -0.03554   -0.01280
 33 Pd    0.29520   -0.00520   -0.07331
 34 Pd   -0.21879   -0.03018   -0.19928
 35 Pd   -0.05352   -0.05777   -0.05590
 36 Au    0.17843   -0.09644   -0.14747
 37 Pd   -0.15592   -0.15267   -0.05683
 38 Pd    0.02933    0.00486    0.03396
 39 Pd   -0.35598    0.12015   -0.30922
 40 Au   -0.26202   -0.40398    0.45641
 41 Au    0.21685    0.03433    0.10163
 42 Pd    0.08856   -0.14848    0.40325
 43 Pd    0.30955   -0.07106    0.38015
 44 Pd    0.08024    0.19161   -0.24053
 45 Pd   -0.15335   -0.04662   -0.18041
 46 Pd    0.04350    0.14015   -0.25980

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295665    0.004213   10.041983    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074168    2.187892   10.045165    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.614117    4.020682   10.824493    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787121    1.825598   10.814766    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.276548    3.665724   11.618191    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.504658    1.476523   11.609414    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942747    3.292656   12.462732    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173774    1.102011   12.455114    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.696226    2.928154   13.279013    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.875000    0.725195   13.287902    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398725    2.559238   14.100881    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599101    0.381533   14.107436    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070792    2.200176   14.909709    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295252    0.015975   14.906291    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777062    1.846061   15.704599    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601622    4.036352   15.735261    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512755    1.456668   16.536648    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293255    3.665625   16.563058    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177080    1.099546   17.385305    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.967017    3.294945   17.371581    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.859175    0.738152   18.245461    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.669025    2.962810   18.229652    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596953    0.359653   18.996711    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.393169    2.556884   19.003496    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.860849    4.383665    9.989413    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.686198    6.595917    9.981453    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.159280    8.434328   10.829833    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.397616    6.226781   10.838416    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.852432    8.079648   11.587687    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.046150    5.861180   11.625580    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.587843    7.713470   12.455424    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759852    5.496031   12.466681    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283446    7.325263   13.276267    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.515220    5.129652   13.270216    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.951786    6.959358   14.077005    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173127    4.757953   14.091343    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.684288    6.586291   14.901573    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.855667    4.382023   14.910637    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386226    6.229980   15.739102    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.142881    8.440154   15.704784    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.049870    5.822655   16.600734    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.892944    8.065131   16.565256    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777707    5.481765   17.414804    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.594992    7.688152   17.412494    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493724    5.149333   18.169813    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.265551    7.324155   18.175825    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.978016    6.976390   18.987273    ( 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 15:36:18  -142.141760  -1.47
iter:   2 15:37:37  -163.347202  -1.36  -1.84
iter:   3 15:38:50  -136.853294  -1.86  -1.55
iter:   4 15:40:05  -135.250579  -2.49  -2.16
iter:   5 15:41:18  -135.118703  -3.24  -2.47
iter:   6 15:42:32  -135.108361c -3.29  -2.52
iter:   7 15:43:42  -134.968533c -3.87  -2.51
iter:   8 15:44:53  -134.935263c -3.66  -2.74
iter:   9 15:46:03  -134.926711c -3.99  -2.91
iter:  10 15:47:14  -134.922464c -4.52  -3.05
iter:  11 15:48:24  -134.922716c -4.84  -3.16
iter:  12 15:49:35  -134.921769c -4.76  -3.23
iter:  13 15:50:46  -134.922997c -4.87  -3.29
iter:  14 15:51:57  -134.922410c -5.38  -3.47
iter:  15 15:53:07  -134.921587c -5.55  -3.43
iter:  16 15:54:17  -134.920117c -5.46  -3.65
iter:  17 15:55:30  -134.920392c -5.61  -3.77
iter:  18 15:56:38  -134.919564c -6.04  -3.92
iter:  19 15:57:47  -134.919859c -6.37  -3.99
iter:  20 15:58:43  -134.919535c -6.62  -4.05c
iter:  21 15:59:40  -134.919696c -6.70  -4.09c
iter:  22 16:00:36  -134.919520c -6.71  -4.15c
iter:  23 16:01:32  -134.919623c -6.95  -4.32c
iter:  24 16:02:43  -134.919446c -7.30  -4.34c
iter:  25 16:04:01  -134.919608c -7.35  -4.44c
iter:  26 16:05:16  -134.919547c -7.23  -4.47c
iter:  27 16:06:32  -134.919664c -7.58c -4.55c

Converged after 27 iterations.

Dipole moment: (-153.918811, 0.855129, 0.070069) |e|*Ang

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

Kinetic:       -238.267628
Potential:      +37.890095
External:        +0.000000
XC:             +70.075631
Entropy (-ST):   -2.565675
Local:           -3.334924
--------------------------
Free energy:   -136.202501
Extrapolated:  -134.919664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50405    1.48973
  0   350     -0.46358    1.32154
  0   351     -0.46128    1.31117
  0   352     -0.43323    1.17964

  1   349     -0.44284    1.22572
  1   350     -0.41636    1.09696
  1   351     -0.40730    1.05193
  1   352     -0.39039    0.96744


Fermi level: -0.39691

No gap

Forces in eV/Ang:
  0 Pd    0.09288    0.00044    0.19854
  1 Pd   -0.02095   -0.06824    0.25573
  2 Pd    0.04983   -0.01291    0.02177
  3 Pd   -0.02530    0.04104    0.02891
  4 Pd   -0.03492   -0.00815   -0.16012
  5 Pd    0.03462    0.05113   -0.16448
  6 Pd   -0.08275    0.01686    0.02318
  7 Pd   -0.04615    0.05505    0.10622
  8 Au    0.04389    0.01178   -0.11255
  9 Pd   -0.02856   -0.02227   -0.03351
 10 Pd    0.07142    0.02127   -0.04563
 11 Pd    0.02189   -0.04273   -0.08409
 12 Pd   -0.07374    0.04465    0.00001
 13 Pd    0.02268    0.00478   -0.03215
 14 Pd   -0.04972   -0.01976    0.10548
 15 Pd    0.04560   -0.04670    0.01862
 16 Pd    0.04770    0.03618   -0.01427
 17 Pd    0.01251   -0.07757    0.04404
 18 Pd    0.02761    0.00352    0.07231
 19 Pd    0.02226   -0.13618    0.01761
 20 Au   -0.10843    0.05719    0.15655
 21 Au   -0.05507   -0.01597    0.14055
 22 Pd    0.02775    0.06100   -0.16588
 23 Au   -0.03929   -0.03057   -0.12068
 24 Au    0.02275   -0.05151    0.04909
 25 Au    0.13858   -0.08621    0.00745
 26 Pd   -0.09493    0.01567    0.07092
 27 Pd    0.03618   -0.02325    0.05921
 28 Au    0.01754    0.02848   -0.24156
 29 Pd   -0.08286   -0.02099   -0.12436
 30 Pd   -0.05678    0.06191   -0.01459
 31 Pd   -0.05854    0.05678   -0.10605
 32 Pd   -0.01915   -0.03396    0.01707
 33 Pd    0.10772   -0.03954   -0.03409
 34 Pd   -0.03633   -0.00802    0.03225
 35 Pd   -0.02130   -0.01020    0.02104
 36 Au   -0.00660    0.00396    0.01927
 37 Pd   -0.08321    0.06120    0.02282
 38 Pd    0.03509    0.02038   -0.08653
 39 Pd    0.01851   -0.00808    0.02022
 40 Au    0.02175   -0.01409    0.15783
 41 Au   -0.08210   -0.04935   -0.10085
 42 Pd    0.00385    0.01346    0.13367
 43 Pd    0.11864   -0.03003    0.16384
 44 Pd    0.07562    0.02068   -0.11847
 45 Pd   -0.01904    0.02968   -0.09788
 46 Pd    0.01524    0.13915   -0.15910

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.311061    0.005117   10.076978    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070983    2.176601   10.088451    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.626003    4.016914   10.828430    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782571    1.829765   10.817709    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271004    3.664897   11.592631    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.513094    1.485525   11.581511    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925470    3.293848   12.466752    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166653    1.109919   12.468720    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.703246    2.929055   13.264242    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.867101    0.720673   13.285495    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.411379    2.560912   14.095566    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604237    0.378840   14.098287    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059863    2.206460   14.908385    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301170    0.019820   14.899976    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767227    1.846196   15.712478    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610437    4.031204   15.737664    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.524565    1.459686   16.531038    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297409    3.655486   16.570550    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180495    1.100063   17.397154    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968663    3.276112   17.373356    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.837411    0.746864   18.276764    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.657345    2.966947   18.255642    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.602441    0.366455   18.971191    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.389892    2.551147   18.985386    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861806    4.374038    9.993860    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.708709    6.584374    9.978731    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.142723    8.437667   10.841420    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.405331    6.223125   10.850157    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.851004    8.087061   11.545109    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.029058    5.857994   11.606288    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.585018    7.725410   12.452922    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750212    5.503514   12.454195    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281397    7.320005   13.278295    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.535559    5.124255   13.264183    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.942535    6.957680   14.077325    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169203    4.755429   14.093037    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.686983    6.584887   14.901194    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.841402    4.387153   14.912552    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.391511    6.232804   15.728201    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.138219    8.441482   15.701289    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.047525    5.812667   16.631012    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.886304    8.059215   16.553795    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779998    5.480588   17.440783    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.617080    7.682708   17.442048    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.505455    5.155944   18.149133    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.259928    7.327193   18.159105    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.980928    6.997826   18.960767    ( 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 16:08:22  -136.850647  -1.91
iter:   2 16:09:37  -140.520621  -2.06  -2.15
iter:   3 16:10:52  -136.186635  -2.35  -1.92
iter:   4 16:12:07  -135.076025  -3.29  -2.25
iter:   5 16:13:22  -135.053031  -3.56  -2.78
iter:   6 16:14:36  -135.021532c -4.21  -2.79
iter:   7 16:15:51  -135.011255c -4.14  -2.96
iter:   8 16:17:06  -135.004056c -4.18  -3.08
iter:   9 16:18:21  -135.004930c -4.91  -3.25
iter:  10 16:19:36  -135.002078c -5.09  -3.30
iter:  11 16:20:51  -135.002823c -5.12  -3.45
iter:  12 16:22:05  -135.002774c -5.30  -3.58
iter:  13 16:23:20  -135.002744c -5.65  -3.64
iter:  14 16:24:35  -135.002560c -5.76  -3.78
iter:  15 16:25:42  -135.001902c -5.91  -3.92
iter:  16 16:26:52  -135.002425c -6.12  -3.97
iter:  17 16:28:01  -135.001732c -6.27  -3.91
iter:  18 16:29:10  -135.001706c -6.69  -4.10c
iter:  19 16:30:19  -135.001652c -6.78  -4.13c
iter:  20 16:31:28  -135.001612c -6.72  -4.25c
iter:  21 16:32:37  -135.001657c -7.24  -4.39c
iter:  22 16:33:47  -135.001642c -7.26  -4.43c
iter:  23 16:34:56  -135.001934c -6.91  -4.51c
iter:  24 16:36:05  -135.001699c -7.45c -4.42c

Converged after 24 iterations.

Dipole moment: (-152.886458, 0.837426, 0.064152) |e|*Ang

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

Kinetic:       -237.655898
Potential:      +37.261890
External:        +0.000000
XC:             +70.014792
Entropy (-ST):   -2.550823
Local:           -3.347072
--------------------------
Free energy:   -136.277111
Extrapolated:  -135.001699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50994    1.48330
  0   350     -0.47150    1.32309
  0   351     -0.46812    1.30785
  0   352     -0.43440    1.14846

  1   349     -0.44691    1.20898
  1   350     -0.42623    1.10831
  1   351     -0.41327    1.04389
  1   352     -0.39775    0.96634


Fermi level: -0.40448

No gap

Forces in eV/Ang:
  0 Pd    0.02073   -0.02973    0.00116
  1 Pd   -0.00323   -0.01975    0.03670
  2 Pd   -0.02847    0.02432   -0.05485
  3 Pd    0.00137    0.02605    0.01073
  4 Pd   -0.00644    0.00371   -0.08709
  5 Pd   -0.04149    0.00402   -0.07422
  6 Pd    0.05017    0.07416    0.08846
  7 Pd   -0.03434    0.01338    0.16832
  8 Au   -0.03462    0.01613    0.06243
  9 Pd    0.06661    0.01830   -0.00318
 10 Pd   -0.05938    0.01830   -0.04654
 11 Pd   -0.04355   -0.00629   -0.08290
 12 Pd    0.02784    0.00161    0.05440
 13 Pd   -0.04365   -0.04598    0.05789
 14 Pd    0.04014   -0.01741    0.04505
 15 Pd   -0.05946   -0.05265   -0.02059
 16 Pd   -0.07429   -0.03996   -0.07184
 17 Pd    0.02722    0.00160   -0.01922
 18 Pd    0.00842   -0.02854    0.01656
 19 Pd    0.02096   -0.03048    0.02802
 20 Au    0.02056    0.01452    0.07855
 21 Au   -0.00042   -0.02415    0.05041
 22 Pd   -0.02183    0.03598   -0.11772
 23 Au   -0.04829    0.01558   -0.01017
 24 Au    0.03508   -0.01255    0.03251
 25 Au    0.09360   -0.07407    0.00194
 26 Pd    0.03474   -0.03297    0.04473
 27 Pd   -0.02249   -0.01144   -0.03472
 28 Au    0.01239   -0.03467   -0.09195
 29 Pd    0.04895    0.01103   -0.04321
 30 Pd   -0.11497   -0.04407    0.04699
 31 Pd   -0.02798    0.05873   -0.01812
 32 Pd   -0.01060    0.00751    0.02485
 33 Pd   -0.07695   -0.00929    0.02402
 34 Pd    0.01980   -0.00549   -0.03418
 35 Pd    0.02264    0.03513    0.03756
 36 Au   -0.00955   -0.03693    0.03548
 37 Pd    0.04215    0.04569    0.02514
 38 Pd    0.02444   -0.01092   -0.07663
 39 Pd    0.08014    0.00838    0.06978
 40 Au    0.01721   -0.05539   -0.00899
 41 Au   -0.00896    0.03596   -0.11452
 42 Pd    0.01942    0.02110    0.01025
 43 Pd   -0.06416    0.02198    0.00601
 44 Pd    0.03507   -0.05773   -0.02776
 45 Pd    0.05294    0.04405    0.00820
 46 Pd    0.01379    0.12130    0.01501

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.318235    0.002137   10.088474    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069705    2.170812   10.106337    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.627347    4.018150   10.823288    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781231    1.833359   10.819349    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268611    3.665228   11.574811    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.511581    1.488916   11.564021    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925037    3.302474   12.478437    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160577    1.113577   12.491551    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.701264    2.930928   13.268143    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.871598    0.721195   13.285276    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.408524    2.563051   14.089101    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601127    0.378524   14.087093    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060142    2.208264   14.913993    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298474    0.016467   14.904557    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768464    1.845162   15.717461    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606518    4.024171   15.735789    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520578    1.455069   16.519943    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302480    3.653331   16.570651    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.182205    1.096847   17.402707    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971050    3.267800   17.376870    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.832053    0.751032   18.297152    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.652974    2.967313   18.270329    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.601816    0.371835   18.950065    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.384129    2.551023   18.979160    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.865422    4.369290    9.997999    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.726504    6.572899    9.976994    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.141479    8.435031   10.850195    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.405551    6.220713   10.850237    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.850786    8.086033   11.520479    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.028597    5.858394   11.595650    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.572511    7.724381   12.457651    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743976    5.512171   12.449675    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279841    7.319376   13.281611    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.533479    5.121833   13.265042    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.941096    6.956419   14.071974    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170544    4.758544   14.097463    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.687769    6.579527   14.904230    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.841833    4.392673   14.915564    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.395858    6.232232   15.716822    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.144003    8.443635   15.706464    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.047132    5.800904   16.640443    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.885195    8.062266   16.538307    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783456    5.481736   17.451069    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.617023    7.683483   17.452529    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.512957    5.152100   18.139210    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.263718    7.332768   18.154784    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.983554    7.018214   18.954339    ( 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 16:37:47  -135.107045  -2.57
iter:   2 16:38:57  -135.393182  -3.21  -2.82
iter:   3 16:40:06  -135.090763c -3.54  -2.46
iter:   4 16:41:15  -135.039563  -4.23  -2.88
iter:   5 16:42:25  -135.037741c -4.64  -3.26
iter:   6 16:43:34  -135.035731c -4.59  -3.32
iter:   7 16:44:43  -135.035537c -5.00  -3.48
iter:   8 16:45:52  -135.034926c -5.32  -3.60
iter:   9 16:47:01  -135.037339c -5.37  -3.72
iter:  10 16:48:10  -135.034507c -5.69  -3.61
iter:  11 16:49:19  -135.034740c -5.94  -3.87
iter:  12 16:50:28  -135.034634c -6.24  -4.02c
iter:  13 16:51:37  -135.034623c -6.39  -4.08c
iter:  14 16:52:46  -135.034463c -6.54  -4.20c
iter:  15 16:53:55  -135.034759c -6.68  -4.34c
iter:  16 16:55:04  -135.034388c -6.95  -4.26c
iter:  17 16:56:13  -135.034493c -7.26  -4.46c
iter:  18 16:57:21  -135.034475c -7.42c -4.57c

Converged after 18 iterations.

Dipole moment: (-152.579041, 1.279211, 0.062375) |e|*Ang

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

Kinetic:       -237.836900
Potential:      +37.352810
External:        +0.000000
XC:             +70.047089
Entropy (-ST):   -2.543526
Local:           -3.325711
--------------------------
Free energy:   -136.306238
Extrapolated:  -135.034475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51396    1.47948
  0   350     -0.47662    1.32357
  0   351     -0.47258    1.30535
  0   352     -0.43817    1.14239

  1   349     -0.45140    1.20652
  1   350     -0.43157    1.10994
  1   351     -0.41649    1.03493
  1   352     -0.40105    0.95779


Fermi level: -0.40950

No gap

Forces in eV/Ang:
  0 Pd    0.01232   -0.02357    0.01236
  1 Pd    0.00499   -0.01671    0.03030
  2 Pd   -0.03387   -0.00549   -0.01372
  3 Pd    0.00301    0.01277    0.02527
  4 Pd    0.00977    0.01140   -0.02130
  5 Pd   -0.03852   -0.00331   -0.03764
  6 Pd    0.02973    0.04384    0.05552
  7 Pd   -0.01208   -0.00868    0.08029
  8 Au   -0.03059    0.02878   -0.00117
  9 Pd    0.04239    0.01546   -0.00791
 10 Pd   -0.04315    0.02630   -0.03549
 11 Pd   -0.03175   -0.01280   -0.10034
 12 Pd    0.02703   -0.01092    0.05516
 13 Pd   -0.03448   -0.04162    0.07187
 14 Pd    0.01801   -0.00257    0.05155
 15 Pd   -0.03400   -0.03126    0.02263
 16 Pd   -0.02805    0.00344   -0.05176
 17 Pd   -0.01928   -0.03768   -0.02798
 18 Pd   -0.02681   -0.00898   -0.00054
 19 Pd    0.02324   -0.01208    0.03284
 20 Au    0.03304    0.03097    0.03381
 21 Au    0.00475    0.00251    0.00909
 22 Pd   -0.01777    0.02941   -0.06223
 23 Au   -0.02649    0.00920   -0.01567
 24 Au    0.01769   -0.00779    0.02526
 25 Au    0.04966   -0.03489   -0.01282
 26 Pd    0.02383   -0.01570    0.05022
 27 Pd    0.00038    0.00088   -0.00249
 28 Au    0.02002   -0.02676   -0.05796
 29 Pd    0.02958    0.00109   -0.01753
 30 Pd   -0.05691   -0.03406    0.01887
 31 Pd    0.00311    0.02253   -0.00525
 32 Pd   -0.01668    0.02007   -0.00559
 33 Pd   -0.06450   -0.01111   -0.02063
 34 Pd    0.01251    0.00388   -0.04176
 35 Pd    0.00216    0.00839   -0.02258
 36 Au   -0.01013   -0.01651    0.04620
 37 Pd    0.04011    0.02645    0.04434
 38 Pd    0.00596   -0.00758   -0.00346
 39 Pd    0.05471    0.00325    0.04975
 40 Au    0.04771    0.02000   -0.00565
 41 Au   -0.03143   -0.02113   -0.06724
 42 Pd    0.00507    0.02985   -0.01092
 43 Pd   -0.04180   -0.00422   -0.03621
 44 Pd    0.02768   -0.03343   -0.03295
 45 Pd    0.03152    0.00835    0.00356
 46 Pd    0.02263    0.06656    0.01234

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.346929   -0.009781   10.134457    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.064595    2.147656   10.177881    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.632723    4.023094   10.802720    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775868    1.847733   10.825907    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259038    3.666550   11.503530    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.505529    1.502482   11.494061    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.923305    3.336979   12.525174    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136271    1.128211   12.582872    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.693334    2.938422   13.283746    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889586    0.723285   13.284403    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397107    2.571606   14.063242    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588687    0.377258   14.042316    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061258    2.215481   14.936428    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287694    0.003055   14.922882    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773415    1.841029   15.737394    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590841    3.996039   15.728287    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504631    1.436598   16.475565    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.322764    3.644708   16.571054    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189043    1.083987   17.424918    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980600    3.234553   17.390924    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.810619    0.767702   18.378702    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.635493    2.968779   18.329079    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.599317    0.393355   18.865564    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.361078    2.550528   18.954253    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.879888    4.350301   10.014552    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.797685    6.527001    9.970045    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.136502    8.424483   10.885295    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.406429    6.211063   10.850559    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.849914    8.081922   11.421961    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.026752    5.859994   11.553101    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.522485    7.720264   12.476571    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.719031    5.546795   12.431593    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.273616    7.316858   13.294875    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.525158    5.112144   13.268476    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.935341    6.951376   14.050571    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175912    4.771003   14.115165    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.690914    6.558088   14.916375    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.843558    4.414753   14.927611    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.413249    6.229942   15.671304    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167138    8.452251   15.727167    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.045558    5.753851   16.678168    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.880756    8.074471   16.476351    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.797288    5.486327   17.492212    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.616798    7.686587   17.494454    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.542967    5.136721   18.099520    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278878    7.355071   18.137498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.994062    7.099766   18.928625    ( 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 16:59:08  -135.768349  -1.36
iter:   2 17:00:18  -135.726465  -2.18  -2.27
iter:   3 17:01:31  -136.498453  -2.53  -2.31
iter:   4 17:02:29  -135.028922  -2.95  -2.15
iter:   5 17:03:26  -134.983763  -3.41  -2.64
iter:   6 17:04:22  -134.967301c -3.63  -2.74
iter:   7 17:05:19  -134.966426c -3.67  -2.83
iter:   8 17:06:32  -134.959418c -4.11  -2.98
iter:   9 17:07:49  -134.954864c -4.30  -3.09
iter:  10 17:09:06  -134.983915c -4.32  -3.20
iter:  11 17:10:24  -134.951804c -4.62  -3.00
iter:  12 17:11:42  -134.951636c -5.04  -3.39
iter:  13 17:13:01  -134.951792c -5.23  -3.49
iter:  14 17:14:19  -134.951184c -5.31  -3.57
iter:  15 17:15:37  -134.950748c -5.49  -3.70
iter:  16 17:16:55  -134.952259c -5.71  -3.85
iter:  17 17:18:12  -134.950628c -5.99  -3.74
iter:  18 17:19:29  -134.950735c -6.17  -3.95
iter:  19 17:20:47  -134.950879c -6.27  -4.06c
iter:  20 17:22:05  -134.950832c -6.53  -4.15c
iter:  21 17:23:24  -134.950856c -6.75  -4.20c
iter:  22 17:24:42  -134.951263c -6.90  -4.29c
iter:  23 17:26:00  -134.950884c -7.02  -4.19c
iter:  24 17:27:20  -134.951038c -7.12  -4.39c
iter:  25 17:28:54  -134.951095c -7.19  -4.55c
iter:  26 17:30:12  -134.951058c -7.63c -4.63c

Converged after 26 iterations.

Dipole moment: (-151.013111, 3.079067, 0.054157) |e|*Ang

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

Kinetic:       -234.918634
Potential:      +34.715180
External:        +0.000000
XC:             +69.821139
Entropy (-ST):   -2.508811
Local:           -3.314338
--------------------------
Free energy:   -136.205463
Extrapolated:  -134.951058

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.52964    1.46170
  0   350     -0.49611    1.32015
  0   351     -0.48979    1.29153
  0   352     -0.45227    1.11213

  1   349     -0.47282    1.21209
  1   350     -0.45263    1.11392
  1   351     -0.43134    1.00797
  1   352     -0.40927    0.89795


Fermi level: -0.42975

No gap

Forces in eV/Ang:
  0 Pd   -0.06384   -0.00423    0.03014
  1 Pd    0.07127    0.00269   -0.02129
  2 Pd   -0.05409   -0.14838    0.10314
  3 Pd    0.04386   -0.06928    0.06614
  4 Pd    0.05241    0.03771    0.25127
  5 Pd   -0.03835   -0.04858    0.14013
  6 Pd   -0.02692   -0.07557   -0.09882
  7 Pd    0.11116   -0.12147   -0.35360
  8 Au   -0.04170    0.06692   -0.20417
  9 Pd   -0.07077    0.01651    0.01962
 10 Pd   -0.03070    0.06012    0.07243
 11 Pd    0.00250   -0.01430   -0.10351
 12 Pd    0.05765   -0.04683    0.07725
 13 Pd   -0.00133   -0.04106    0.13360
 14 Pd   -0.04672    0.06037    0.01729
 15 Pd    0.07015    0.06926    0.16931
 16 Pd    0.14842    0.18542    0.02536
 17 Pd   -0.21248   -0.17649   -0.08237
 18 Pd   -0.15047    0.06249   -0.06110
 19 Pd    0.03496    0.09965    0.05520
 20 Au    0.04860    0.14258   -0.10778
 21 Au    0.01567    0.13067   -0.13477
 22 Pd   -0.04195   -0.00757    0.17874
 23 Au    0.06235   -0.00982   -0.02816
 24 Au   -0.06763    0.03916   -0.03381
 25 Au   -0.20145    0.17298   -0.10709
 26 Pd    0.03486    0.03435    0.04130
 27 Pd    0.11615    0.03312    0.08176
 28 Au    0.06219    0.00638    0.06085
 29 Pd   -0.01418   -0.03085    0.09996
 30 Pd    0.17567    0.00484   -0.08532
 31 Pd    0.10815   -0.11858    0.07498
 32 Pd   -0.02439    0.08475   -0.10867
 33 Pd   -0.04311    0.01171   -0.15358
 34 Pd   -0.00274    0.04419   -0.05646
 35 Pd   -0.05252   -0.08873   -0.21753
 36 Au   -0.02237    0.05348    0.07317
 37 Pd    0.04545   -0.06561    0.12674
 38 Pd   -0.05781   -0.01598    0.31731
 39 Pd   -0.06032   -0.02815   -0.05930
 40 Au    0.16210    0.32231    0.00383
 41 Au   -0.07368   -0.26907    0.12316
 42 Pd   -0.04735    0.04813   -0.10124
 43 Pd    0.02386   -0.11252   -0.20650
 44 Pd   -0.04257    0.07400   -0.00443
 45 Pd   -0.04178   -0.13427    0.02182
 46 Pd    0.07014   -0.22451    0.00019

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.324232   -0.000354   10.098084    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068637    2.165972   10.121290    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.628471    4.019183   10.818989    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780110    1.836363   10.820719    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266610    3.665504   11.559913    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.510316    1.491752   11.549399    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.924675    3.309686   12.488205    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155497    1.116636   12.510638    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.699606    2.932495   13.271404    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.875357    0.721632   13.285094    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.406138    2.564839   14.083696    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598527    0.378259   14.077734    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060375    2.209773   14.918682    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296221    0.013664   14.908387    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769499    1.844298   15.721627    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603241    4.018292   15.734221    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517245    1.451208   16.510668    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306720    3.651528   16.570735    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183634    1.094159   17.407349    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973046    3.260851   17.379807    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.827573    0.754516   18.314196    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.649321    2.967620   18.282608    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.601294    0.376333   18.932404    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.379311    2.550920   18.973954    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.868446    4.365321   10.001458    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.741381    6.563306    9.975541    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.140439    8.432826   10.857532    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.405734    6.218696   10.850305    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.850604    8.085174   11.499888    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.028212    5.858728   11.586757    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.562055    7.723521   12.461606    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.738762    5.519407   12.445895    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278540    7.318849   13.284383    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.531740    5.119808   13.265760    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.939893    6.955365   14.067501    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.171666    4.761148   14.101162    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.688427    6.575047   14.906768    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.842193    4.397288   14.918082    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.399493    6.231753   15.707309    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.148838    8.445436   15.710791    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.046803    5.791070   16.648328    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.884267    8.064817   16.525358    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786347    5.482696   17.459668    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.616976    7.684132   17.461292    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.519229    5.148885   18.130915    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.266886    7.337430   18.151171    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.985750    7.035259   18.948965    ( 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 17:31:58  -135.684775  -1.56
iter:   2 17:33:07  -137.995265  -2.26  -2.36
iter:   3 17:34:18  -135.258461  -2.66  -2.03
iter:   4 17:35:29  -135.078076  -3.31  -2.55
iter:   5 17:36:40  -135.075023c -3.56  -2.76
iter:   6 17:37:52  -135.055449c -3.88  -2.79
iter:   7 17:39:03  -135.051042c -3.87  -2.87
iter:   8 17:40:14  -135.050315c -4.16  -3.04
iter:   9 17:41:25  -135.047930c -4.49  -3.16
iter:  10 17:42:36  -135.047142c -4.61  -3.30
iter:  11 17:43:47  -135.047211c -4.88  -3.33
iter:  12 17:44:58  -135.045758c -5.06  -3.46
iter:  13 17:46:10  -135.045744c -5.39  -3.61
iter:  14 17:47:21  -135.045627c -5.53  -3.73
iter:  15 17:48:31  -135.045966c -5.64  -3.81
iter:  16 17:49:43  -135.045601c -6.01  -3.89
iter:  17 17:50:54  -135.046261c -6.12  -3.95
iter:  18 17:52:04  -135.045608c -6.50  -3.94
iter:  19 17:53:16  -135.045672c -6.56  -4.05c
iter:  20 17:54:13  -135.045573c -6.58  -4.15c
iter:  21 17:55:09  -135.045667c -6.91  -4.25c
iter:  22 17:56:12  -135.045484c -6.94  -4.29c
iter:  23 17:57:09  -135.045664c -7.02  -4.40c
iter:  24 17:58:24  -135.045448c -7.20  -4.45c
iter:  25 17:59:41  -135.045555c -7.48c -4.51c

Converged after 25 iterations.

Dipole moment: (-152.296507, 1.651190, 0.060612) |e|*Ang

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

Kinetic:       -237.434309
Potential:      +36.953997
External:        +0.000000
XC:             +70.029261
Entropy (-ST):   -2.536892
Local:           -3.326058
--------------------------
Free energy:   -136.314001
Extrapolated:  -135.045555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51693    1.47584
  0   350     -0.48061    1.32390
  0   351     -0.47596    1.30294
  0   352     -0.44095    1.13686

  1   349     -0.45515    1.20575
  1   350     -0.43563    1.11067
  1   351     -0.41922    1.02906
  1   352     -0.40289    0.94747


Fermi level: -0.41341

No gap

Forces in eV/Ang:
  0 Pd   -0.00404   -0.01940    0.01523
  1 Pd    0.01624   -0.00663    0.01704
  2 Pd   -0.04064   -0.02863    0.01168
  3 Pd    0.01106    0.00013    0.03603
  4 Pd    0.01938    0.01967    0.04211
  5 Pd   -0.04011   -0.01227    0.00651
  6 Pd    0.01992    0.01764    0.02335
  7 Pd    0.01239   -0.03124   -0.00585
  8 Au   -0.03013    0.03823   -0.04373
  9 Pd    0.02197    0.01391   -0.00191
 10 Pd   -0.03678    0.03034   -0.01185
 11 Pd   -0.02440   -0.01556   -0.09833
 12 Pd    0.03020   -0.01930    0.05642
 13 Pd   -0.02678   -0.03686    0.08117
 14 Pd    0.00671    0.00999    0.04525
 15 Pd   -0.01263   -0.01106    0.05226
 16 Pd    0.00731    0.04119   -0.03020
 17 Pd   -0.05833   -0.06345   -0.03836
 18 Pd   -0.05486    0.00751   -0.01566
 19 Pd    0.02218    0.01374    0.03406
 20 Au    0.04212    0.04703   -0.00633
 21 Au    0.01201    0.02612   -0.02915
 22 Pd   -0.01815    0.02300   -0.01354
 23 Au   -0.00628    0.00546   -0.01805
 24 Au    0.00166    0.00273    0.01701
 25 Au    0.00037    0.00127   -0.02546
 26 Pd    0.02364   -0.00562    0.05028
 27 Pd    0.01747    0.00697    0.01481
 28 Au    0.02881   -0.02333   -0.02160
 29 Pd    0.02258   -0.00531    0.01194
 30 Pd   -0.00779   -0.02930   -0.00070
 31 Pd    0.02838   -0.00864    0.01177
 32 Pd   -0.01831    0.02970   -0.02383
 33 Pd   -0.05889   -0.00657   -0.04766
 34 Pd    0.00891    0.01235   -0.04312
 35 Pd   -0.01054   -0.01038   -0.06350
 36 Au   -0.01248   -0.00067    0.04994
 37 Pd    0.03971    0.00615    0.05770
 38 Pd   -0.00616   -0.00919    0.06104
 39 Pd    0.03191   -0.00580    0.02701
 40 Au    0.07046    0.08328   -0.01135
 41 Au   -0.04544   -0.06906   -0.02651
 42 Pd   -0.00815    0.03233   -0.03780
 43 Pd   -0.02879   -0.02278   -0.07896
 44 Pd    0.01533   -0.01578   -0.02681
 45 Pd    0.01596   -0.02150    0.00376
 46 Pd    0.02768    0.00965    0.00887

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.325920   -0.003253   10.103038    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069957    2.163581   10.128289    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.624821    4.016569   10.818527    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780850    1.837296   10.824788    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267923    3.667676   11.558931    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.505790    1.491499   11.544782    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.926552    3.314128   12.494295    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154954    1.114414   12.516885    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695775    2.936942   13.268587    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.878932    0.723227   13.285067    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401350    2.568497   14.080631    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595067    0.376884   14.064484    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063786    2.208213   14.926198    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292682    0.008964   14.918204    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770594    1.845223   15.727133    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600673    4.015147   15.738922    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516846    1.453736   16.503876    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302429    3.644620   16.566746    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178419    1.093896   17.407359    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975931    3.260088   17.384331    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.830201    0.760525   18.320030    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.649130    2.970826   18.284164    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.599223    0.380110   18.924713    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.377084    2.551465   18.970455    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869570    4.364131   10.004227    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.746793    6.560100    9.972138    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.142615    8.431417   10.865350    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.407624    6.218700   10.851842    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.853223    8.082539   11.490153    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.030365    5.858367   11.584912    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.557742    7.720150   12.463066    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.739811    5.521061   12.446154    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.276261    7.321790   13.282912    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.524945    5.118501   13.261179    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.940245    6.956230   14.061022    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.171031    4.761048   14.095904    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.687616    6.573148   14.912636    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.846553    4.399284   14.924827    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.400147    6.230555   15.710318    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.153502    8.445689   15.714802    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.053552    5.795490   16.650082    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.879786    8.058910   16.518182    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786695    5.486172   17.459007    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.613898    7.682071   17.456323    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.523004    5.146171   18.125171    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269638    7.336834   18.150346    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.989425    7.042387   18.948134    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:01:33  -135.129431  -2.96
iter:   2 18:02:50  -135.343156  -3.37  -2.79
iter:   3 18:04:06  -135.142729c -3.62  -2.54
iter:   4 18:05:23  -135.056685c -4.44  -2.74
iter:   5 18:06:39  -135.055560c -4.96  -3.39
iter:   6 18:07:55  -135.055485c -5.06  -3.49
iter:   7 18:09:05  -135.055182c -5.26  -3.61
iter:   8 18:10:19  -135.055374c -5.73  -3.75
iter:   9 18:11:36  -135.054958c -5.94  -3.86
iter:  10 18:12:51  -135.055780c -5.97  -3.81
iter:  11 18:14:07  -135.055026c -6.23  -3.90
iter:  12 18:15:23  -135.054959c -6.46  -4.14c
iter:  13 18:16:39  -135.054852c -6.73  -4.26c
iter:  14 18:17:55  -135.054903c -6.94  -4.39c
iter:  15 18:19:11  -135.054765c -6.86  -4.46c
iter:  16 18:20:26  -135.055030c -7.29  -4.54c
iter:  17 18:21:42  -135.054851c -7.45c -4.43c

Converged after 17 iterations.

Dipole moment: (-152.005382, 1.975707, 0.060440) |e|*Ang

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

Kinetic:       -237.107128
Potential:      +36.680078
External:        +0.000000
XC:             +69.948279
Entropy (-ST):   -2.536053
Local:           -3.308053
--------------------------
Free energy:   -136.322877
Extrapolated:  -135.054851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51877    1.47685
  0   350     -0.48250    1.32527
  0   351     -0.47715    1.30114
  0   352     -0.44295    1.13886

  1   349     -0.45670    1.20556
  1   350     -0.43657    1.10748
  1   351     -0.42025    1.02628
  1   352     -0.40381    0.94412


Fermi level: -0.41499

No gap

Forces in eV/Ang:
  0 Pd   -0.00038   -0.00681    0.01268
  1 Pd    0.01860   -0.00742    0.01437
  2 Pd   -0.01017   -0.01914   -0.00411
  3 Pd   -0.00210   -0.01831    0.01271
  4 Pd    0.00803   -0.00636    0.04702
  5 Pd   -0.00033   -0.01034    0.01884
  6 Pd   -0.00265   -0.01400    0.00939
  7 Pd   -0.00219   -0.00925   -0.00242
  8 Au   -0.01900    0.01087    0.00714
  9 Pd   -0.00240    0.01272    0.01655
 10 Pd   -0.00573   -0.00597   -0.01713
 11 Pd   -0.00871   -0.00167   -0.03035
 12 Pd    0.00374   -0.01305    0.01357
 13 Pd   -0.00437   -0.00668    0.01084
 14 Pd    0.01896   -0.00460    0.00479
 15 Pd   -0.00357    0.01097    0.01339
 16 Pd   -0.02744   -0.00087   -0.01762
 17 Pd    0.00753    0.00896   -0.04843
 18 Pd   -0.00859   -0.01059    0.00493
 19 Pd   -0.01627    0.04225    0.02685
 20 Au    0.00383    0.01921   -0.02133
 21 Au    0.01670    0.04026   -0.01489
 22 Pd   -0.00436    0.00735   -0.01368
 23 Au   -0.00477    0.00299   -0.00198
 24 Au   -0.00942    0.00197    0.00562
 25 Au   -0.00762    0.00496   -0.02644
 26 Pd    0.01908    0.00679    0.01708
 27 Pd    0.01377    0.00119    0.00478
 28 Au    0.01725   -0.01659   -0.02411
 29 Pd    0.01300   -0.00069    0.01105
 30 Pd    0.01995   -0.00793    0.00457
 31 Pd    0.01903   -0.00510    0.01772
 32 Pd   -0.01840    0.00918    0.02161
 33 Pd   -0.02003    0.01717   -0.00384
 34 Pd   -0.00123   -0.00022   -0.03696
 35 Pd   -0.01521    0.00007   -0.01479
 36 Au   -0.00004    0.00047    0.00011
 37 Pd    0.00419   -0.00291    0.03343
 38 Pd    0.01705   -0.02430    0.01861
 39 Pd   -0.00760   -0.00441   -0.00112
 40 Au   -0.00328    0.00202   -0.03970
 41 Au   -0.00416    0.00626   -0.01100
 42 Pd    0.00484    0.01075   -0.00176
 43 Pd   -0.01780   -0.01833   -0.04028
 44 Pd   -0.00090    0.00761    0.00820
 45 Pd    0.00223   -0.00348    0.01255
 46 Pd    0.02743   -0.00543    0.02645

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.326234   -0.004962   10.105641    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072714    2.162049   10.131684    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.622292    4.013543   10.817762    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780812    1.835281   10.827558    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269316    3.667391   11.564790    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.504361    1.490016   11.546156    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927022    3.313607   12.497157    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154505    1.112667   12.518485    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692248    2.939555   13.268796    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.879814    0.725377   13.287081    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399187    2.568753   14.077491    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592892    0.376127   14.056886    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065189    2.206131   14.930023    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291017    0.006672   14.922281    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773524    1.844683   15.729606    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599361    4.015614   15.741852    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512829    1.454331   16.499935    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302228    3.643961   16.559352    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176013    1.092413   17.407957    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974663    3.265294   17.389055    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.831704    0.764556   18.318417    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.651439    2.976515   18.282411    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.598024    0.382185   18.920884    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.375706    2.552080   18.969318    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.868800    4.364175   10.005846    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.747190    6.559775    9.968029    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.145838    8.431842   10.869563    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.409742    6.218854   10.852651    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.856355    8.079495   11.484788    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.032927    5.858207   11.585880    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558801    7.718050   12.464114    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742572    5.520938   12.448348    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.273234    7.323760   13.285402    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.520264    5.120369   13.259596    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.940405    6.956441   14.054741    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168964    4.761130   14.092759    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.687203    6.572776   14.914360    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.848377    4.399670   14.931001    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.402554    6.227083   15.713316    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.154189    8.445064   15.716104    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.055155    5.797215   16.644985    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.877817    8.058198   16.514602    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.787349    5.488647   17.458289    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.610466    7.679246   17.449533    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.523862    5.146206   18.124908    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270846    7.336355   18.151904    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.993911    7.043604   18.951551    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:23:33  -135.094462  -3.30
iter:   2 18:24:49  -135.109853  -3.80  -2.97
iter:   3 18:25:54  -135.131093c -4.03  -2.85
iter:   4 18:27:02  -135.058982c -4.56  -2.83
iter:   5 18:28:12  -135.057815c -5.34  -3.48
iter:   6 18:29:23  -135.057683c -5.52  -3.64
iter:   7 18:30:34  -135.057972c -5.60  -3.76
iter:   8 18:31:44  -135.058105c -5.95  -3.92
iter:   9 18:32:54  -135.058322c -6.26  -4.02c
iter:  10 18:34:05  -135.057742c -6.32  -4.12c
iter:  11 18:35:15  -135.057982c -6.42  -3.97
iter:  12 18:36:26  -135.057863c -6.73  -4.34c
iter:  13 18:37:36  -135.057796c -7.19  -4.48c
iter:  14 18:38:46  -135.057814c -7.29  -4.58c
iter:  15 18:39:57  -135.057844c -7.30  -4.70c
iter:  16 18:41:07  -135.057924c -7.70c -4.81c

Converged after 16 iterations.

Dipole moment: (-151.756583, 2.160127, 0.061482) |e|*Ang

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

Kinetic:       -236.917155
Potential:      +36.540228
External:        +0.000000
XC:             +69.903101
Entropy (-ST):   -2.537086
Local:           -3.315555
--------------------------
Free energy:   -136.326467
Extrapolated:  -135.057924

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51966    1.47837
  0   350     -0.48273    1.32407
  0   351     -0.47776    1.30167
  0   352     -0.44410    1.14208

  1   349     -0.45763    1.20763
  1   350     -0.43661    1.10519
  1   351     -0.42097    1.02740
  1   352     -0.40406    0.94288


Fermi level: -0.41549

No gap

Forces in eV/Ang:
  0 Pd    0.00625   -0.00210    0.00692
  1 Pd    0.00580   -0.00376    0.00922
  2 Pd    0.00974   -0.00274   -0.00828
  3 Pd    0.00208   -0.01172    0.00020
  4 Pd   -0.00467   -0.00768    0.02033
  5 Pd    0.00864   -0.00297    0.00876
  6 Pd   -0.00798   -0.00660    0.01311
  7 Pd   -0.00144   -0.00045    0.00649
  8 Au    0.00120   -0.00035    0.02248
  9 Pd   -0.00897   -0.00435    0.01404
 10 Pd   -0.00386   -0.01176   -0.00200
 11 Pd    0.00164   -0.00140   -0.00156
 12 Pd   -0.00320   -0.00009   -0.00009
 13 Pd   -0.00107    0.00834   -0.01286
 14 Pd   -0.00433    0.00537   -0.00476
 15 Pd    0.01101    0.01132   -0.01664
 16 Pd   -0.00320   -0.00310   -0.00975
 17 Pd    0.00455    0.00071   -0.01154
 18 Pd   -0.00366   -0.00074    0.01040
 19 Pd   -0.01760    0.01647    0.02125
 20 Au   -0.00464    0.00276   -0.01562
 21 Au   -0.00194    0.01713    0.00469
 22 Pd   -0.00055    0.00841   -0.01204
 23 Au    0.00850    0.00517   -0.01162
 24 Au   -0.00645   -0.00111    0.00241
 25 Au    0.00457   -0.00788   -0.01618
 26 Pd    0.00392   -0.00245    0.00671
 27 Pd    0.00473   -0.00722    0.00116
 28 Au    0.01011   -0.00861   -0.02070
 29 Pd   -0.00158   -0.00130    0.00439
 30 Pd    0.01258   -0.00093   -0.00329
 31 Pd    0.00411   -0.00467   -0.00148
 32 Pd   -0.00137   -0.00463    0.01778
 33 Pd    0.00496    0.00537    0.00868
 34 Pd   -0.00603   -0.00031   -0.01673
 35 Pd   -0.00068   -0.00091   -0.00633
 36 Au    0.00469    0.00603   -0.01836
 37 Pd   -0.01659   -0.01049   -0.00055
 38 Pd    0.00071   -0.00905   -0.00604
 39 Pd   -0.01364   -0.00517   -0.00709
 40 Au   -0.01156    0.01028   -0.00947
 41 Au   -0.00486    0.00993   -0.00357
 42 Pd   -0.00583    0.01243    0.01367
 43 Pd    0.00436   -0.00185   -0.00990
 44 Pd    0.01052    0.01030    0.01906
 45 Pd    0.00421    0.00177    0.00744
 46 Pd    0.00852    0.00215   -0.00479

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    47.474    47.473   0.3% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    182.929   182.929   1.3% ||
Hamiltonian:                                28.310     0.161   0.0% |
 Atomic:                                     4.935     3.747   0.0% |
  XC Correction:                             1.188     1.188   0.0% |
 Calculate atomic Hamiltonians:             16.267    16.267   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.083     0.083   0.0% |
 XC 3D grid:                                 6.859     6.859   0.0% |
LCAO initialization:                       121.969     0.384   0.0% |
 LCAO eigensolver:                           7.215     0.003   0.0% |
  Calculate projections:                     0.077     0.077   0.0% |
  DenseAtomicCorrection:                     0.042     0.042   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.729     0.729   0.0% |
  Potential matrix:                          6.306     6.306   0.0% |
  Sum over cells:                            0.044     0.044   0.0% |
 LCAO to grid:                             112.919   112.919   0.8% |
 Set positions (LCAO WFS):                   1.451     0.320   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.809     0.809   0.0% |
  ST tci:                                    0.256     0.256   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.677     0.677   0.0% |
Redistribute:                                0.080     0.080   0.0% |
SCF-cycle:                               13445.698   287.596   2.1% ||
 Davidson:                               11448.096  2059.837  14.8% |-----|
  Apply H:                                1236.273  1212.397   8.7% |--|
   HMM T:                                   23.875    23.875   0.2% |
  Subspace diag:                          1986.166     0.060   0.0% |
   calc_h_matrix:                         1495.088   303.004   2.2% ||
    Apply H:                              1192.085  1166.866   8.4% |--|
     HMM T:                                 25.219    25.219   0.2% |
   diagonalize:                             44.719    44.719   0.3% |
   rotate_psi:                             446.299   446.299   3.2% ||
  calc. matrices:                         4289.957  1863.109  13.4% |----|
   Apply H:                               2426.848  2379.030  17.1% |------|
    HMM T:                                  47.817    47.817   0.3% |
  diagonalize:                            1093.822  1093.822   7.9% |--|
  rotate_psi:                              782.041   782.041   5.6% |-|
 Density:                                 1084.510     0.013   0.0% |
  Atomic density matrices:                   3.547     3.547   0.0% |
  Mix:                                     454.152   454.152   3.3% ||
  Multipole moments:                         0.182     0.182   0.0% |
  Pseudo density:                          626.617   626.605   4.5% |-|
   Symmetrize density:                       0.012     0.012   0.0% |
 Hamiltonian:                              586.442     3.455   0.0% |
  Atomic:                                   67.886    40.818   0.3% |
   XC Correction:                           27.068    27.068   0.2% |
  Calculate atomic Hamiltonians:           356.945   356.945   2.6% ||
  Communicate:                               0.593     0.593   0.0% |
  Poisson:                                   1.707     1.707   0.0% |
  XC 3D grid:                              155.856   155.856   1.1% |
 Orthonormalize:                            39.054     0.005   0.0% |
  calc_s_matrix:                             6.406     6.406   0.0% |
  inverse-cholesky:                          0.729     0.729   0.0% |
  projections:                              21.905    21.905   0.2% |
  rotate_psi_s:                             10.009    10.009   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      59.430    59.430   0.4% |
-------------------------------------------------------------------
Total:                                             13886.567 100.0%

Memory usage: 1.33 GiB
Date: Wed Mar 22 18:41:28 2023
