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

User:   lacmarco@node026.cluster
Date:   Wed Mar 22 23:19:13 2023
Arch:   x86_64
Pid:    47529
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: -10760468.648328

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.19 MiB
  Calculator: 689.54 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: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 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 Au     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 Au     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 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 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 Au    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:23:04  -179.103020
iter:   2 23:24:17  -168.371753  -1.25  -1.20
iter:   3 23:25:29  -170.634597  -1.57  -1.26
iter:   4 23:26:42  -168.488468  -1.31  -1.26
iter:   5 23:27:52  -155.672474  -0.69  -1.29
iter:   6 23:29:00  -149.081276  -1.40  -1.59
iter:   7 23:30:07  -141.533814  -1.80  -1.76
iter:   8 23:31:20  -139.482835  -2.08  -1.82
iter:   9 23:32:33  -139.005653  -2.31  -1.91
iter:  10 23:33:42  -141.766812  -2.28  -2.01
iter:  11 23:34:53  -138.285621  -2.57  -1.89
iter:  12 23:36:05  -138.205437  -3.01  -2.15
iter:  13 23:37:12  -138.053909c -3.21  -2.20
iter:  14 23:38:19  -137.972982c -3.33  -2.27
iter:  15 23:39:26  -137.925650c -3.25  -2.39
iter:  16 23:40:31  -138.100639c -3.31  -2.51
iter:  17 23:41:29  -137.835495c -3.31  -2.49
iter:  18 23:42:34  -137.776857c -3.87  -2.70
iter:  19 23:43:40  -137.772447c -4.32  -2.98
iter:  20 23:44:46  -137.766070c -4.43  -3.02
iter:  21 23:45:51  -137.764383c -4.68  -3.14
iter:  22 23:46:57  -137.764694c -5.06  -3.21
iter:  23 23:48:05  -137.766448c -4.95  -3.24
iter:  24 23:49:20  -137.764985c -5.15  -3.35
iter:  25 23:50:37  -137.763907c -5.74  -3.52
iter:  26 23:51:55  -137.764494c -6.19  -3.72
iter:  27 23:53:03  -137.763328c -5.71  -3.72
iter:  28 23:54:02  -137.763519c -6.31  -4.02c
iter:  29 23:55:07  -137.763385c -6.78  -4.18c
iter:  30 23:56:13  -137.763480c -6.98  -4.27c
iter:  31 23:57:19  -137.763489c -7.06  -4.30c
iter:  32 23:58:25  -137.763691c -7.14  -4.41c
iter:  33 23:59:31  -137.763547c -7.57c -4.44c

Converged after 33 iterations.

Dipole moment: (-156.790082, 0.902896, -0.141866) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -232.848800
Potential:      +32.662942
External:        +0.000000
XC:             +66.907719
Entropy (-ST):   -2.559282
Local:           -3.205766
--------------------------
Free energy:   -139.043188
Extrapolated:  -137.763547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40510    1.54505
  0   355     -0.39166    1.49610
  0   356     -0.36987    1.40963
  0   357     -0.34376    1.29551

  1   354     -0.34719    1.31111
  1   355     -0.30839    1.12709
  1   356     -0.29735    1.07243
  1   357     -0.28279    0.99975


Fermi level: -0.28284

No gap

Forces in eV/Ang:
  0 Pd    0.16874   -0.17296    0.37677
  1 Pd    0.09585   -0.09789    0.31260
  2 Pd   -0.14621    0.28846    0.00360
  3 Au   -0.11021   -0.04570   -0.43962
  4 Au    0.10693    0.19481   -0.61330
  5 Au    0.00447   -0.17591   -0.60698
  6 Pd   -0.02644    0.13542    0.08981
  7 Pd    0.16444   -0.08658   -0.10517
  8 Pd   -0.01864    0.12721    0.33872
  9 Pd   -0.03757   -0.11789    0.17269
 10 Pd   -0.04146    0.15101    0.34917
 11 Pd   -0.16442   -0.00407    0.04290
 12 Pd    0.10890    0.11055   -0.08373
 13 Au    0.01101    0.01327   -0.05895
 14 Pd   -0.11646    0.15317   -0.14149
 15 Pd    0.04855   -0.03355   -0.18649
 16 Pd    0.07367    0.14155   -0.14322
 17 Pd   -0.01669   -0.18119   -0.24031
 18 Pd    0.19249    0.02468    0.19664
 19 Pd    0.14429   -0.41470    0.16868
 20 Pd   -0.17869    0.22414   -0.05030
 21 Pd   -0.14586    0.07594   -0.14549
 22 Au   -0.01262    0.04284    0.26880
 23 Au    0.02136   -0.00419    0.12440
 24 Pd    0.06187    0.06626    0.43796
 25 Pd    0.06114   -0.10098    0.47758
 26 Pd   -0.12310   -0.07533    0.14720
 27 Pd   -0.08124    0.16076    0.10887
 28 Pd   -0.06711   -0.23526   -0.19532
 29 Pd    0.07096    0.14849   -0.20812
 30 Pd   -0.05291   -0.16366   -0.17184
 31 Pd   -0.05817    0.08268   -0.03409
 32 Pd    0.13907   -0.08409   -0.08259
 33 Pd   -0.06324    0.05930    0.12652
 34 Pd   -0.01333    0.01824   -0.28306
 35 Pd   -0.00253    0.02052    0.07175
 36 Pd    0.08000   -0.13175   -0.37008
 37 Pd    0.03022   -0.18772   -0.37360
 38 Pd   -0.20933   -0.16318   -0.25342
 39 Pd   -0.04563    0.28113   -0.27629
 40 Au   -0.02180   -0.22892   -0.32344
 41 Au    0.04361    0.22716   -0.16313
 42 Au    0.41483   -0.32642    0.71696
 43 Pd    0.22846   -0.08513    0.28873
 44 Pd   -0.17114    0.03848   -0.09033
 45 Au   -0.33311    0.43002    0.47351
 46 Au    0.00411   -0.17858    0.32167
 47 Pd   -0.01471    0.07693    0.03619

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297760   -0.017296   10.037677    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085657    2.188856   10.031260    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573486    4.059695   10.819747    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.781899    1.827634   10.775425    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.291579    3.683889   11.577443    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.486147    1.448173   11.578075    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971022    3.311510   12.467141    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.194923    1.090664   12.447643    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688649    2.944248   13.311418    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891570    0.721092   13.294816    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379147    2.580187   14.131850    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571665    0.366034   14.101223    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086962    2.209700   14.907946    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281987    0.001327   14.910425    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781274    1.847522   15.721557    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592962    4.027495   15.717058    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493066    1.479918   16.540771    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279217    3.646290   16.531062    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197728    1.101790   17.394144    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988094    3.256497   17.391347    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.877458    0.755295   18.188836    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675928    2.939120   18.179317    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.586845    0.370725   19.040133    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.385429    2.564667   19.025693    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877445    4.403916   10.043796    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672558    6.585837   10.047758    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166169    8.420606   10.834107    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375169    6.245570   10.830274    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.864548    8.038172   11.619242    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.083168    5.877902   11.617961    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558746    7.678892   12.440976    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763034    5.504881   12.454751    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294793    7.320408   13.269288    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479375    5.136101   13.290198    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972332    6.964200   14.068627    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178226    4.765783   14.104108    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674444    6.582760   14.879312    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874280    4.378518   14.878959    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.362360    6.213176   15.710364    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173916    8.456252   15.708077    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.073892    5.840162   16.522749    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.875619    8.084414   16.538780    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.810334    5.463971   17.446175    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586884    7.686744   17.403352    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.468586    5.134019   18.184834    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.247575    7.371818   18.241217    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178890    4.745873   19.045419    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.972194    6.970069   19.016872    ( 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 00:01:21  -154.713142  -1.38
iter:   2 00:02:44  -217.577193  -0.83  -1.64
iter:   3 00:04:07  -146.106844  -1.52  -1.32
iter:   4 00:05:28  -139.211007  -2.04  -1.90
iter:   5 00:06:57  -138.389896  -2.58  -2.28
iter:   6 00:08:21  -138.286785  -3.24  -2.43
iter:   7 00:09:45  -138.210899c -3.30  -2.50
iter:   8 00:11:08  -138.127169c -3.93  -2.58
iter:   9 00:12:32  -138.102490c -3.67  -2.74
iter:  10 00:13:55  -138.092635c -4.08  -2.90
iter:  11 00:15:16  -138.093458c -4.61  -3.03
iter:  12 00:16:39  -138.089152c -4.74  -3.07
iter:  13 00:18:01  -138.097122c -4.83  -3.15
iter:  14 00:19:24  -138.088751c -4.77  -3.13
iter:  15 00:20:52  -138.087295c -5.27  -3.31
iter:  16 00:22:08  -138.087006c -5.52  -3.47
iter:  17 00:23:08  -138.086887c -5.67  -3.47
iter:  18 00:24:16  -138.086149c -5.62  -3.63
iter:  19 00:25:24  -138.086649c -5.65  -3.59
iter:  20 00:26:28  -138.085764c -6.09  -3.68
iter:  21 00:27:33  -138.085679c -6.28  -3.84
iter:  22 00:28:38  -138.085600c -6.31  -3.93
iter:  23 00:29:43  -138.086179c -6.21  -4.02c
iter:  24 00:30:42  -138.085739c -6.73  -4.02c
iter:  25 00:31:48  -138.085928c -6.98  -4.18c
iter:  26 00:32:54  -138.085848c -6.94  -4.17c
iter:  27 00:34:01  -138.085852c -7.13  -4.25c
iter:  28 00:35:07  -138.085841c -7.35  -4.47c
iter:  29 00:36:13  -138.085957c -7.70c -4.59c

Converged after 29 iterations.

Dipole moment: (-149.858362, 1.608647, -0.137104) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -243.874662
Potential:      +42.167676
External:        +0.000000
XC:             +68.111816
Entropy (-ST):   -2.563616
Local:           -3.208979
--------------------------
Free energy:   -139.367765
Extrapolated:  -138.085957

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40255    1.51664
  0   355     -0.39494    1.48817
  0   356     -0.37271    1.39904
  0   357     -0.34343    1.26931

  1   354     -0.34774    1.28919
  1   355     -0.31160    1.11642
  1   356     -0.30610    1.08922
  1   357     -0.28983    1.00811


Fermi level: -0.28821

No gap

Forces in eV/Ang:
  0 Pd    0.14215   -0.13068    0.14665
  1 Pd    0.06904   -0.07219    0.15677
  2 Pd   -0.03764    0.02971    0.11976
  3 Au    0.04593   -0.06902   -0.07893
  4 Au   -0.06928    0.07031   -0.23794
  5 Au   -0.07897    0.07947   -0.20160
  6 Pd   -0.01862    0.01409    0.01340
  7 Pd   -0.05876    0.07270    0.08269
  8 Pd    0.06609   -0.08324   -0.14497
  9 Pd    0.06859    0.04753   -0.10898
 10 Pd    0.02828    0.00576   -0.23979
 11 Pd    0.01054    0.04834   -0.18525
 12 Pd   -0.02352    0.05924   -0.07675
 13 Au   -0.04301    0.00370   -0.04476
 14 Pd   -0.01099    0.07431   -0.04082
 15 Pd   -0.06408    0.03470    0.00430
 16 Pd    0.02751   -0.01871    0.09928
 17 Pd    0.07026   -0.03966    0.10554
 18 Pd    0.00194    0.06522    0.08091
 19 Pd   -0.01566   -0.02557    0.08430
 20 Pd    0.01673    0.01323   -0.02075
 21 Pd    0.05630   -0.14713   -0.04785
 22 Au   -0.04471    0.06120    0.04520
 23 Au   -0.03638    0.00485    0.01122
 24 Pd    0.00118    0.05498    0.25768
 25 Pd    0.01183   -0.03696    0.19526
 26 Pd    0.02717   -0.04838    0.07431
 27 Pd    0.01193    0.02968    0.06999
 28 Pd   -0.07815    0.00591   -0.15109
 29 Pd   -0.01351    0.05181   -0.15765
 30 Pd   -0.03884    0.04561    0.06959
 31 Pd   -0.05587   -0.00078    0.05344
 32 Pd    0.01579   -0.07941   -0.01071
 33 Pd    0.06802   -0.07392   -0.10832
 34 Pd    0.01990   -0.02970   -0.09382
 35 Pd   -0.05237   -0.02814   -0.19670
 36 Pd   -0.11236   -0.04139    0.01914
 37 Pd    0.03584    0.07956    0.02406
 38 Pd   -0.00204    0.02455    0.02243
 39 Pd   -0.04107   -0.03806    0.00580
 40 Au    0.07930    0.00466    0.13062
 41 Au    0.06942   -0.14105    0.05135
 42 Au   -0.12043    0.07494    0.20216
 43 Pd   -0.04207    0.03163    0.08004
 44 Pd    0.18327   -0.04946   -0.03043
 45 Au    0.03781   -0.00089    0.17472
 46 Au   -0.00840    0.01656   -0.03767
 47 Pd   -0.09903    0.05139   -0.19434

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.316838   -0.035194   10.061445    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095203    2.178921   10.054851    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.566387    4.068787   10.833026    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.784743    1.819102   10.757858    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.286095    3.695571   11.538839    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.477528    1.453390   11.543606    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968435    3.315794   12.470429    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.191759    1.096936   12.454642    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695561    2.937633   13.302259    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898377    0.723958   13.286279    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381431    2.583866   14.112446    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569512    0.371283   14.081659    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086563    2.218462   14.897795    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277466    0.002002   14.904300    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777714    1.858804   15.714203    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586874    4.030645   15.713772    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497586    1.480708   16.548831    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286629    3.638263   16.537855    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201822    1.109480   17.407031    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989276    3.245317   17.404044    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875701    0.761272   18.185533    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679196    2.924427   18.171107    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.581660    0.378337   19.050537    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.381847    2.565117   19.029438    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878822    4.411315   10.081042    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675095    6.579725   10.078919    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166684    8.413752   10.845270    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374846    6.252084   10.840187    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.854577    8.034082   11.598643    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.083108    5.886609   11.596380    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553396    7.680621   12.445185    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755700    5.506462   12.459957    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.299338    7.309955   13.266442    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485601    5.129145   13.280803    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974257    6.961292   14.052575    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172400    4.763093   14.083863    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663666    6.575539   14.873961    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.878842    4.383507   14.874080    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.357915    6.212594   15.707729    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168468    8.457723   15.703146    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.082198    5.836060   16.530633    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.884154    8.073439   16.541153    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.805417    5.465654   17.482923    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586850    7.688516   17.418000    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485346    5.129341   18.179657    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.245029    7.380389   18.270030    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178046    4.744100   19.047750    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.960976    6.977287   18.996170    ( 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 00:37:47  -142.143950  -2.02
iter:   2 00:38:53  -165.679396  -1.44  -1.96
iter:   3 00:40:00  -140.827860  -2.04  -1.58
iter:   4 00:40:50  -138.491371  -2.60  -2.16
iter:   5 00:41:47  -138.231711  -3.20  -2.57
iter:   6 00:42:45  -138.220889c -3.66  -2.81
iter:   7 00:43:43  -138.192501c -4.32  -2.91
iter:   8 00:44:33  -138.183362c -4.40  -3.04
iter:   9 00:45:32  -138.180880c -4.60  -3.16
iter:  10 00:46:34  -138.178843c -5.02  -3.28
iter:  11 00:47:49  -138.177603c -5.27  -3.40
iter:  12 00:49:05  -138.183074c -5.33  -3.55
iter:  13 00:50:19  -138.178133c -5.29  -3.40
iter:  14 00:51:34  -138.177981c -5.89  -3.56
iter:  15 00:52:50  -138.177693c -5.86  -3.71
iter:  16 00:54:05  -138.177648c -6.00  -3.87
iter:  17 00:55:21  -138.177469c -6.30  -4.06c
iter:  18 00:56:37  -138.177307c -6.57  -4.13c
iter:  19 00:57:53  -138.177431c -6.71  -4.15c
iter:  20 00:59:09  -138.177269c -7.11  -4.21c
iter:  21 01:00:26  -138.177306c -7.10  -4.29c
iter:  22 01:01:42  -138.177321c -7.11  -4.39c
iter:  23 01:02:59  -138.177312c -7.30  -4.48c
iter:  24 01:04:14  -138.177378c -7.46c -4.64c

Converged after 24 iterations.

Dipole moment: (-149.478603, 2.448913, -0.136660) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -244.227199
Potential:      +42.341154
External:        +0.000000
XC:             +68.187924
Entropy (-ST):   -2.556401
Local:           -3.201056
--------------------------
Free energy:   -139.455579
Extrapolated:  -138.177378

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40812    1.51384
  0   355     -0.39948    1.48133
  0   356     -0.37582    1.38542
  0   357     -0.34761    1.25931

  1   354     -0.35200    1.27965
  1   355     -0.31752    1.11441
  1   356     -0.31358    1.09492
  1   357     -0.29439    0.99928


Fermi level: -0.29454

No gap

Forces in eV/Ang:
  0 Pd    0.08394   -0.05648    0.05419
  1 Pd    0.04587   -0.05867    0.06456
  2 Pd   -0.01075   -0.04623    0.04323
  3 Au    0.04247   -0.03056   -0.05564
  4 Au   -0.02446   -0.00863   -0.15498
  5 Au    0.00388    0.03932   -0.13019
  6 Pd   -0.01819   -0.01709    0.02121
  7 Pd   -0.08714    0.06889    0.08765
  8 Pd    0.01740   -0.04625   -0.12768
  9 Pd    0.02313    0.03918   -0.06453
 10 Pd    0.00660   -0.01947   -0.15485
 11 Pd    0.02573    0.02255   -0.06902
 12 Pd   -0.02927    0.01321   -0.00147
 13 Au   -0.04820    0.00264    0.05045
 14 Pd    0.02736   -0.04673   -0.03207
 15 Pd   -0.01334    0.02393    0.02488
 16 Pd    0.00744   -0.04983   -0.01791
 17 Pd    0.04050    0.01753   -0.00647
 18 Pd   -0.02164   -0.01332    0.01005
 19 Pd   -0.00781    0.06625    0.03105
 20 Pd    0.04231   -0.04540   -0.03326
 21 Pd    0.04813   -0.04170   -0.02584
 22 Au   -0.04707    0.00679    0.02184
 23 Au   -0.02007   -0.00045    0.04547
 24 Pd   -0.01013   -0.00057    0.08524
 25 Pd    0.00619    0.00328    0.03945
 26 Pd    0.05076   -0.00405    0.01603
 27 Pd    0.02796   -0.02241    0.00138
 28 Pd   -0.01888    0.04998   -0.10841
 29 Pd   -0.04271   -0.00808   -0.10422
 30 Pd   -0.04202    0.08067    0.13392
 31 Pd   -0.01794   -0.00177    0.12781
 32 Pd   -0.01801    0.00383    0.05510
 33 Pd    0.01099   -0.02718   -0.02478
 34 Pd   -0.03002    0.00670    0.02818
 35 Pd   -0.01211    0.00240   -0.05864
 36 Pd   -0.03895    0.00917    0.09544
 37 Pd   -0.01262    0.06472    0.09891
 38 Pd    0.04735    0.03061    0.05723
 39 Pd    0.00274   -0.06252    0.04226
 40 Au   -0.02511   -0.00317   -0.01737
 41 Au    0.03730   -0.00454   -0.06450
 42 Au   -0.01359   -0.00521    0.09951
 43 Pd   -0.01391    0.01755    0.02131
 44 Pd    0.08610   -0.02137   -0.03951
 45 Au    0.01337   -0.02148    0.05005
 46 Au    0.01357    0.02612   -0.02810
 47 Pd   -0.08176    0.06386   -0.06436

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.339104   -0.052731   10.083294    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107104    2.164820   10.077468    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.560297    4.068337   10.844662    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.791103    1.810632   10.737184    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.281616    3.700827   11.492692    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.475137    1.459259   11.502950    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964288    3.316321   12.476109    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178874    1.109014   12.469724    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700547    2.929547   13.283016    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903996    0.729706   13.275182    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382764    2.583999   14.085374    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570748    0.376680   14.064280    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083153    2.225082   14.892889    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.268338    0.002830   14.909392    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779317    1.857334   15.704694    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583207    4.035141   15.714189    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501310    1.474868   16.547030    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295488    3.635893   16.536189    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202284    1.110410   17.415708    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990288    3.246602   17.415635    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879531    0.759029   18.178434    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686153    2.913540   18.162233    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.572175    0.382667   19.061121    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.377655    2.565153   19.039577    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878489    4.414696   10.113395    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677757    6.576790   10.102335    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.173370    8.409714   10.853656    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378142    6.252880   10.845313    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.847179    8.037581   11.571609    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077200    5.890308   11.569501    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544143    7.691977   12.465781    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749502    5.507794   12.481687    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.299858    7.305779   13.273138    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488756    5.123107   13.275133    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970001    6.961556   14.047750    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168371    4.762779   14.068258    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654661    6.572755   14.882524    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.878843    4.393180   14.883318    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.361201    6.215179   15.712667    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166386    8.451882   15.704599    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.080883    5.831190   16.526565    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.893671    8.071701   16.529674    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.806780    5.461277   17.520911    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587530    7.690853   17.430263    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.502814    5.124770   18.170390    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.242017    7.385486   18.294244    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.179954    4.745352   19.048199    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.943808    6.990980   18.979042    ( 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 01:05:59  -140.081846  -2.11
iter:   2 01:07:11  -154.459958  -1.76  -2.12
iter:   3 01:08:22  -139.517537  -2.29  -1.70
iter:   4 01:09:28  -138.363054  -2.92  -2.30
iter:   5 01:10:37  -138.252303  -3.49  -2.74
iter:   6 01:11:44  -138.244286c -4.13  -2.98
iter:   7 01:12:51  -138.236165c -4.48  -3.07
iter:   8 01:13:50  -138.232075c -4.42  -3.17
iter:   9 01:14:59  -138.231461c -5.00  -3.35
iter:  10 01:16:08  -138.230827c -5.32  -3.45
iter:  11 01:17:20  -138.230257c -5.04  -3.57
iter:  12 01:18:42  -138.230797c -5.71  -3.62
iter:  13 01:20:02  -138.230075c -5.98  -3.79
iter:  14 01:21:21  -138.229796c -6.10  -3.78
iter:  15 01:22:40  -138.229816c -6.03  -3.91
iter:  16 01:23:58  -138.229695c -6.35  -4.15c
iter:  17 01:25:27  -138.229736c -6.81  -4.25c
iter:  18 01:26:53  -138.229810c -6.82  -4.30c
iter:  19 01:28:13  -138.229665c -7.06  -4.36c
iter:  20 01:29:33  -138.229846c -7.20  -4.29c
iter:  21 01:30:53  -138.229818c -7.24  -4.46c
iter:  22 01:32:13  -138.229769c -7.53c -4.62c

Converged after 22 iterations.

Dipole moment: (-150.115548, 3.597473, -0.133603) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -244.869413
Potential:      +42.754693
External:        +0.000000
XC:             +68.338637
Entropy (-ST):   -2.544096
Local:           -3.181639
--------------------------
Free energy:   -139.501817
Extrapolated:  -138.229769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41646    1.51466
  0   355     -0.40563    1.47376
  0   356     -0.38062    1.37125
  0   357     -0.35514    1.25660

  1   354     -0.35687    1.26464
  1   355     -0.32861    1.12907
  1   356     -0.31782    1.07571
  1   357     -0.30087    0.99111


Fermi level: -0.30265

No gap

Forces in eV/Ang:
  0 Pd    0.02308   -0.00923    0.00695
  1 Pd    0.02071   -0.04674   -0.01870
  2 Pd   -0.01560   -0.01174   -0.02926
  3 Au    0.01855    0.01623   -0.04469
  4 Au    0.01922   -0.02807   -0.04785
  5 Au    0.05555   -0.03150   -0.06583
  6 Pd   -0.00335   -0.00801    0.03630
  7 Pd   -0.03406   -0.00387    0.03531
  8 Pd   -0.03885    0.01466   -0.01311
  9 Pd   -0.03627    0.00649   -0.00874
 10 Pd   -0.02999    0.00520   -0.03051
 11 Pd    0.00319    0.00745   -0.03780
 12 Pd    0.00814   -0.03835    0.06807
 13 Au    0.02184    0.00089    0.09155
 14 Pd    0.00640   -0.02693   -0.03012
 15 Pd    0.01949   -0.02369   -0.01896
 16 Pd    0.00659    0.01963   -0.02330
 17 Pd   -0.02668   -0.01816   -0.04179
 18 Pd   -0.01260   -0.01123   -0.01934
 19 Pd    0.01489    0.04014   -0.01517
 20 Pd    0.01792   -0.01799   -0.05007
 21 Pd    0.03098    0.00629   -0.01602
 22 Au   -0.02057   -0.02911   -0.02401
 23 Au    0.00619   -0.00802   -0.00016
 24 Pd    0.00889   -0.02621   -0.02714
 25 Pd    0.01738    0.00985    0.00814
 26 Pd    0.01430    0.01384    0.00981
 27 Pd   -0.01830   -0.01928    0.00858
 28 Pd    0.03558   -0.00096   -0.00969
 29 Pd   -0.01811   -0.01902    0.01112
 30 Pd   -0.01088    0.01576    0.04789
 31 Pd    0.00324    0.02984    0.07114
 32 Pd   -0.04735    0.06360    0.02411
 33 Pd   -0.01786    0.03409    0.03143
 34 Pd   -0.03663    0.04366   -0.00342
 35 Pd   -0.00504    0.00115   -0.03408
 36 Pd    0.03768    0.01095    0.11361
 37 Pd   -0.00163   -0.03422    0.09156
 38 Pd    0.01498    0.02044    0.02809
 39 Pd    0.00336   -0.00672    0.03415
 40 Au   -0.00746    0.03513   -0.00725
 41 Au   -0.00125   -0.00399   -0.01572
 42 Au   -0.00563    0.02266    0.02388
 43 Pd   -0.02192   -0.00940    0.01344
 44 Pd    0.00760   -0.01007   -0.01467
 45 Au   -0.01941   -0.01969   -0.01996
 46 Au    0.02183    0.01440   -0.01918
 47 Pd   -0.01144    0.02959   -0.01790

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.348398   -0.059318   10.091187    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.113023    2.155253   10.082303    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.556344    4.068037   10.844812    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.794846    1.810021   10.725599    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.282535    3.699841   11.473434    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.480477    1.457025   11.482991    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962794    3.316010   12.482043    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172018    1.111473   12.477625    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697519    2.929117   13.276914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901380    0.731853   13.271113    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379585    2.585172   14.074462    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571036    0.379218   14.054099    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083525    2.222692   14.899085    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.268807    0.003179   14.920798    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779915    1.855193   15.698304    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584210    4.033422   15.711459    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503381    1.476366   16.544761    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294725    3.632179   16.531479    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201398    1.110146   17.416566    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992505    3.250237   17.417503    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882145    0.757229   18.170564    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691568    2.910567   18.157585    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.567279    0.380827   19.061482    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.377222    2.564227   19.041917    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879713    4.413023   10.120684    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680712    6.576678   10.111601    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176361    8.409812   10.857813    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376425    6.251515   10.848554    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848957    8.037509   11.562892    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.073918    5.889768   11.563245    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540443    7.696131   12.475869    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747851    5.511929   12.495016    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294746    7.311523   13.276943    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487870    5.125369   13.276867    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964953    6.966621   14.044380    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166306    4.762544   14.058788    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.656366    6.572660   14.897241    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879211    4.391274   14.895506    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.363014    6.218025   15.716596    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165737    8.450284   15.708346    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.080727    5.834022   16.525757    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.896313    8.069652   16.525866    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.805910    5.463331   17.535551    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.585053    7.690305   17.436055    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.508907    5.122144   18.166228    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.238636    7.385217   18.299917    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.182884    4.747060   19.046342    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.937895    6.998027   18.971210    ( 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 01:34:05  -138.279034  -2.80
iter:   2 01:35:31  -138.261264  -3.60  -2.94
iter:   3 01:36:53  -138.255645c -4.19  -3.17
iter:   4 01:38:14  -138.251457c -4.54  -3.11
iter:   5 01:39:33  -138.246343c -4.89  -3.28
iter:   6 01:40:53  -138.245748c -5.06  -3.43
iter:   7 01:42:10  -138.245873c -5.14  -3.56
iter:   8 01:43:18  -138.245996c -5.48  -3.73
iter:   9 01:44:23  -138.245334c -5.86  -3.84
iter:  10 01:45:26  -138.247109c -5.83  -3.89
iter:  11 01:46:34  -138.245277c -6.01  -3.70
iter:  12 01:47:41  -138.245088c -6.27  -4.04c
iter:  13 01:49:08  -138.245173c -6.67  -4.18c
iter:  14 01:50:42  -138.245122c -6.85  -4.23c
iter:  15 01:52:09  -138.244989c -6.77  -4.35c
iter:  16 01:53:38  -138.245274c -7.05  -4.53c
iter:  17 01:55:04  -138.245073c -7.27  -4.36c
iter:  18 01:56:29  -138.245066c -7.51c -4.66c

Converged after 18 iterations.

Dipole moment: (-149.907282, 3.951914, -0.130032) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -244.765092
Potential:      +42.625213
External:        +0.000000
XC:             +68.351160
Entropy (-ST):   -2.539464
Local:           -3.186615
--------------------------
Free energy:   -139.514798
Extrapolated:  -138.245066

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41944    1.51209
  0   355     -0.40881    1.47183
  0   356     -0.38237    1.36289
  0   357     -0.35898    1.25735

  1   354     -0.35930    1.25887
  1   355     -0.33314    1.13328
  1   356     -0.31934    1.06499
  1   357     -0.30444    0.99055


Fermi level: -0.30633

No gap

Forces in eV/Ang:
  0 Pd    0.01278   -0.00384   -0.01850
  1 Pd    0.01031   -0.03461   -0.02111
  2 Pd   -0.00089   -0.01127   -0.01473
  3 Au    0.02666    0.00761   -0.01355
  4 Au    0.01194   -0.02525   -0.01276
  5 Au    0.02012   -0.01263   -0.03655
  6 Pd    0.00322   -0.00793    0.01694
  7 Pd   -0.01180   -0.00275    0.02158
  8 Pd   -0.02775    0.01310   -0.02665
  9 Pd   -0.02619    0.00576   -0.01650
 10 Pd   -0.02274    0.00016   -0.02554
 11 Pd    0.00345    0.00330   -0.01038
 12 Pd   -0.00262   -0.01799    0.04281
 13 Au   -0.00398    0.01160    0.04596
 14 Pd    0.01984   -0.03454   -0.01943
 15 Pd    0.01114   -0.01274   -0.01399
 16 Pd   -0.01443    0.00029   -0.02410
 17 Pd   -0.00541    0.00764   -0.04045
 18 Pd   -0.00050   -0.00514    0.00918
 19 Pd    0.01273    0.01878   -0.00849
 20 Pd   -0.00522    0.00731   -0.04205
 21 Pd    0.00748    0.01634   -0.01502
 22 Au    0.00059   -0.01902   -0.02491
 23 Au    0.01599   -0.01148   -0.00919
 24 Pd    0.00513   -0.01546   -0.01762
 25 Pd    0.00939    0.00728    0.00098
 26 Pd    0.01993    0.00202    0.01461
 27 Pd   -0.01255   -0.02280    0.02172
 28 Pd    0.02117    0.00095    0.00058
 29 Pd   -0.00430   -0.01206    0.02877
 30 Pd    0.00153   -0.00101    0.04453
 31 Pd   -0.00408    0.01561    0.05015
 32 Pd   -0.03641    0.04288    0.01156
 33 Pd   -0.01332    0.02585    0.01237
 34 Pd   -0.02103    0.02421   -0.00087
 35 Pd   -0.00207    0.00843   -0.00336
 36 Pd    0.02016    0.00886    0.06845
 37 Pd   -0.01105   -0.00741    0.04951
 38 Pd    0.02211   -0.00422    0.01712
 39 Pd    0.01398   -0.00171    0.02108
 40 Au   -0.02585    0.00691   -0.03327
 41 Au    0.00198    0.03210   -0.03258
 42 Au    0.01673   -0.00285    0.01011
 43 Pd   -0.01426   -0.00277    0.03289
 44 Pd   -0.01060   -0.00662   -0.00585
 45 Au   -0.02597   -0.00412   -0.02253
 46 Au    0.01477    0.00118   -0.01937
 47 Pd   -0.00557    0.01671    0.02320

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.385573   -0.085665   10.122758    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136701    2.116984   10.101641    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.540535    4.066839   10.845410    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.809814    1.807579   10.679256    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.286215    3.695896   11.396399    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.501839    1.448087   11.403158    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956814    3.314766   12.505781    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144595    1.121312   12.509230    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685407    2.927399   13.252506    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890916    0.740441   13.254838    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366869    2.589860   14.030817    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572189    0.389371   14.013376    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085016    2.213131   14.923868    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.270683    0.004573   14.966424    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782306    1.846627   15.672742    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588223    4.026544   15.700543    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511663    1.482358   16.535681    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291671    3.617321   16.512637    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197851    1.109091   17.419999    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001371    3.264779   17.424976    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892602    0.750027   18.139085    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.713226    2.898675   18.138992    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.547692    0.373464   19.062927    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.375492    2.560525   19.051277    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884608    4.406327   10.149840    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692532    6.576232   10.148664    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188323    8.410203   10.874438    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.369555    6.246055   10.861518    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856069    8.037219   11.528025    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060788    5.887608   11.538218    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.525642    7.712748   12.516222    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741248    5.528469   12.548333    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274299    7.334498   13.292165    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484326    5.134417   13.283802    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.944759    6.986880   14.030900    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.158048    4.761606   14.020908    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663184    6.572278   14.956112    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.880681    4.383648   14.944258    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370269    6.229408   15.732311    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.163140    8.443893   15.723335    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.080105    5.845352   16.522525    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.906878    8.061454   16.510635    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.802429    5.471548   17.594114    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575142    7.688115   17.459225    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.533280    5.111642   18.149578    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.225112    7.384144   18.322608    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.194600    4.753893   19.038911    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.914242    7.026214   18.939883    ( 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 01:58:38  -139.179660  -1.59
iter:   2 02:00:02  -143.566895  -2.09  -2.26
iter:   3 02:01:27  -138.625757  -2.47  -1.92
iter:   4 02:02:53  -138.241625  -3.16  -2.45
iter:   5 02:04:19  -138.229135  -3.66  -2.77
iter:   6 02:05:53  -138.219468c -3.80  -2.82
iter:   7 02:07:19  -138.212708c -4.02  -2.96
iter:   8 02:08:44  -138.209753c -4.23  -3.07
iter:   9 02:10:09  -138.208365c -4.55  -3.24
iter:  10 02:11:24  -138.205465c -4.72  -3.34
iter:  11 02:12:52  -138.207654c -4.89  -3.42
iter:  12 02:14:05  -138.204967c -5.26  -3.44
iter:  13 02:15:09  -138.204454c -5.48  -3.65
iter:  14 02:16:08  -138.204479c -5.55  -3.76
iter:  15 02:17:13  -138.204057c -5.79  -3.86
iter:  16 02:18:18  -138.204281c -5.89  -3.93
iter:  17 02:19:23  -138.204416c -6.32  -4.02c
iter:  18 02:20:28  -138.204307c -6.60  -4.08c
iter:  19 02:21:32  -138.204737c -6.44  -4.16c
iter:  20 02:22:34  -138.204446c -6.72  -4.17c
iter:  21 02:23:35  -138.204387c -6.93  -4.41c
iter:  22 02:24:39  -138.204449c -7.17  -4.52c
iter:  23 02:25:44  -138.204317c -7.22  -4.52c
iter:  24 02:26:49  -138.204296c -7.46c -4.79c

Converged after 24 iterations.

Dipole moment: (-148.725668, 5.357948, -0.117670) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -243.498541
Potential:      +41.434430
External:        +0.000000
XC:             +68.301880
Entropy (-ST):   -2.518174
Local:           -3.182979
--------------------------
Free energy:   -139.463383
Extrapolated:  -138.204296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42848    1.49377
  0   355     -0.41976    1.46010
  0   356     -0.38856    1.32874
  0   357     -0.37095    1.24807

  1   354     -0.36918    1.23976
  1   355     -0.35004    1.14773
  1   356     -0.32896    1.04341
  1   357     -0.31668    0.98202


Fermi level: -0.32027

No gap

Forces in eV/Ang:
  0 Pd   -0.05126    0.03562   -0.11359
  1 Pd   -0.05183    0.05137   -0.03791
  2 Pd    0.08668   -0.01327    0.03024
  3 Au    0.08106   -0.03708    0.09158
  4 Au   -0.01166   -0.02616    0.13068
  5 Au   -0.11719    0.05822    0.08998
  6 Pd    0.02205    0.00160   -0.05751
  7 Pd    0.09192   -0.00950   -0.05935
  8 Pd    0.00577    0.03955    0.00084
  9 Pd   -0.00207    0.00278    0.00785
 10 Pd   -0.00200   -0.01696    0.07723
 11 Pd   -0.01529   -0.01204    0.14298
 12 Pd   -0.03124    0.04998   -0.06463
 13 Au   -0.09902    0.05207   -0.14659
 14 Pd    0.06663   -0.04816    0.03343
 15 Pd   -0.00648    0.01527   -0.00289
 16 Pd   -0.10829   -0.05129   -0.01918
 17 Pd    0.05593    0.11992   -0.02201
 18 Pd    0.04745    0.02854    0.11621
 19 Pd    0.00338   -0.07694   -0.00098
 20 Pd   -0.08985    0.13047    0.00703
 21 Pd   -0.08688    0.08693   -0.01824
 22 Au    0.09326    0.03125   -0.03198
 23 Au    0.05705   -0.02037   -0.04147
 24 Pd   -0.01693    0.02073   -0.00464
 25 Pd   -0.01031   -0.01900   -0.04096
 26 Pd    0.03242   -0.05270    0.00659
 27 Pd    0.01452   -0.04912    0.07468
 28 Pd   -0.02941    0.01476    0.09721
 29 Pd    0.05877    0.00987    0.13414
 30 Pd    0.06771   -0.08011   -0.02743
 31 Pd   -0.01961   -0.04938   -0.07680
 32 Pd    0.00511   -0.04196   -0.03812
 33 Pd   -0.02228    0.00896   -0.02490
 34 Pd    0.04575   -0.04947    0.03334
 35 Pd    0.01353    0.03877    0.16514
 36 Pd   -0.01679   -0.01779   -0.13879
 37 Pd   -0.03692    0.07641   -0.13870
 38 Pd    0.03431   -0.11317   -0.05524
 39 Pd    0.06302    0.02671   -0.05529
 40 Au   -0.08201   -0.10480   -0.12352
 41 Au   -0.01113    0.16994   -0.07227
 42 Au    0.09899   -0.09987   -0.05700
 43 Pd    0.02244    0.00935    0.08642
 44 Pd   -0.12809   -0.01017    0.03421
 45 Au   -0.05304    0.04815   -0.04460
 46 Au   -0.01673   -0.05593   -0.02029
 47 Pd    0.04599   -0.07036    0.17997

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.355706   -0.064498   10.097394    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.117678    2.147729   10.086105    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.553236    4.067802   10.844930    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.797789    1.809541   10.716487    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.283259    3.699066   11.458288    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484677    1.455267   11.467296    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961618    3.315766   12.486710    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166627    1.113408   12.483839    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695137    2.928780   13.272115    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899322    0.733541   13.267914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377085    2.586093   14.065881    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571263    0.381214   14.046093    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083819    2.220812   14.903957    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.269176    0.003453   14.929768    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780385    1.853509   15.693278    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584999    4.032069   15.709313    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505009    1.477544   16.542976    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294124    3.629258   16.527774    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.200700    1.109939   17.417241    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994248    3.253096   17.418972    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884201    0.755813   18.164375    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695826    2.908229   18.153929    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.563428    0.379379   19.061766    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.376882    2.563500   19.043757    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880675    4.411706   10.126416    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683036    6.576591   10.118887    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178713    8.409889   10.861081    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375074    6.250441   10.851103    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850355    8.037452   11.556037    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071337    5.889343   11.558324    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537533    7.699398   12.483803    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746553    5.515181   12.505498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290726    7.316040   13.279936    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487173    5.127148   13.278230    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960983    6.970604   14.041730    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.164683    4.762360   14.051341    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657706    6.572584   14.908816    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879500    4.389775   14.905091    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.364440    6.220262   15.719686    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165226    8.449028   15.711293    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.080605    5.836250   16.525122    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.898390    8.068040   16.522872    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.805225    5.464946   17.547065    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583104    7.689875   17.440611    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.513699    5.120080   18.162954    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.235977    7.385007   18.304378    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.185187    4.748403   19.044881    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.933244    7.003568   18.965051    ( 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 02:28:34  -139.165206  -1.79
iter:   2 02:29:53  -143.828392  -2.18  -2.29
iter:   3 02:31:10  -138.464497  -2.56  -1.91
iter:   4 02:32:28  -138.284068  -3.47  -2.58
iter:   5 02:33:41  -138.294610c -3.74  -2.83
iter:   6 02:34:59  -138.261087c -4.15  -2.81
iter:   7 02:36:18  -138.253059c -4.19  -2.97
iter:   8 02:37:37  -138.251469c -4.28  -3.12
iter:   9 02:38:58  -138.250936c -4.70  -3.29
iter:  10 02:40:16  -138.252686c -4.95  -3.31
iter:  11 02:41:33  -138.250229c -4.96  -3.39
iter:  12 02:42:50  -138.250930c -5.27  -3.57
iter:  13 02:44:08  -138.250740c -5.54  -3.55
iter:  14 02:45:24  -138.250627c -5.85  -3.74
iter:  15 02:46:40  -138.250258c -5.90  -3.85
iter:  16 02:47:57  -138.251024c -5.96  -3.84
iter:  17 02:49:13  -138.250224c -6.28  -3.96
iter:  18 02:50:29  -138.250173c -6.55  -4.15c
iter:  19 02:51:50  -138.250195c -6.74  -4.20c
iter:  20 02:53:06  -138.250139c -6.76  -4.25c
iter:  21 02:54:22  -138.249974c -6.98  -4.35c
iter:  22 02:55:37  -138.250122c -7.14  -4.40c
iter:  23 02:56:53  -138.249953c -7.46c -4.42c

Converged after 23 iterations.

Dipole moment: (-149.718846, 4.231317, -0.127328) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -245.005190
Potential:      +42.826405
External:        +0.000000
XC:             +68.387591
Entropy (-ST):   -2.535529
Local:           -3.190996
--------------------------
Free energy:   -139.517718
Extrapolated:  -138.249953

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42162    1.50931
  0   355     -0.41127    1.46998
  0   356     -0.38368    1.35583
  0   357     -0.36187    1.25714

  1   354     -0.36133    1.25461
  1   355     -0.33681    1.13686
  1   356     -0.32072    1.05721
  1   357     -0.30736    0.99051


Fermi level: -0.30926

No gap

Forces in eV/Ang:
  0 Pd   -0.00733    0.00629   -0.04434
  1 Pd    0.00072   -0.00702   -0.03041
  2 Pd    0.01759   -0.01424   -0.00288
  3 Au    0.03671    0.00026    0.01143
  4 Au    0.00419   -0.02178    0.03438
  5 Au   -0.01666    0.00551    0.00802
  6 Pd    0.00906   -0.00318   -0.00633
  7 Pd    0.01230   -0.00379   -0.00038
  8 Pd   -0.01394    0.01500   -0.01193
  9 Pd   -0.01396    0.00468   -0.00555
 10 Pd   -0.01116   -0.00875    0.00582
 11 Pd    0.00297   -0.00369    0.02786
 12 Pd   -0.01171    0.00081    0.00998
 13 Au   -0.02404    0.02150    0.00162
 14 Pd    0.02714   -0.03171   -0.00031
 15 Pd    0.00423   -0.00397   -0.00863
 16 Pd   -0.03621   -0.01004   -0.01940
 17 Pd    0.00731    0.03521   -0.02702
 18 Pd    0.01005    0.00141    0.02567
 19 Pd    0.00834   -0.00339   -0.01594
 20 Pd   -0.02019    0.02718   -0.02178
 21 Pd   -0.01460    0.03382   -0.01446
 22 Au    0.01873   -0.00485   -0.02619
 23 Au    0.02271   -0.01104   -0.01653
 24 Pd    0.00246   -0.00882   -0.02062
 25 Pd    0.00227   -0.00313   -0.01789
 26 Pd    0.01779   -0.00342    0.00146
 27 Pd   -0.00411   -0.02644    0.02699
 28 Pd    0.00712    0.00888    0.03723
 29 Pd    0.01301   -0.00912    0.06275
 30 Pd    0.01561   -0.01656    0.01880
 31 Pd   -0.00808   -0.00434    0.00065
 32 Pd   -0.02090    0.01592    0.00009
 33 Pd   -0.01104    0.01455    0.00438
 34 Pd    0.00383   -0.00183    0.01432
 35 Pd    0.00667    0.01237    0.04314
 36 Pd    0.00613    0.00742    0.00802
 37 Pd   -0.01977    0.01354   -0.00369
 38 Pd    0.02188   -0.02776   -0.00718
 39 Pd    0.02536    0.00302   -0.00169
 40 Au   -0.03416   -0.01732   -0.05034
 41 Au   -0.00134    0.05676   -0.03732
 42 Au    0.03241   -0.02479   -0.01644
 43 Pd   -0.00171   -0.00229    0.03251
 44 Pd   -0.04103   -0.00589    0.00535
 45 Au   -0.02742    0.00438   -0.02647
 46 Au    0.00374   -0.00978   -0.01899
 47 Pd    0.00687   -0.00445    0.05819

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.352834   -0.062173   10.091213    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116483    2.148681   10.081180    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.555497    4.066251   10.843820    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.800401    1.810312   10.720158    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.283698    3.696612   11.466355    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.483282    1.455655   11.472762    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962784    3.315261   12.485423    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168581    1.112206   12.482581    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693741    2.930406   13.272213    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897894    0.733633   13.268084    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376229    2.585098   14.068069    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571680    0.380455   14.049786    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082942    2.220233   14.905112    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.267945    0.005117   14.929227    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782626    1.850960   15.694422    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585472    4.031480   15.708941    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501581    1.476960   16.542009    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294071    3.632670   16.526392    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201180    1.110046   17.418340    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994526    3.253277   17.416425    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882469    0.757931   18.163448    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694223    2.911681   18.153815    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.565878    0.378654   19.058265    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.379040    2.562625   19.041233    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880782    4.410689   10.121314    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682836    6.576712   10.114619    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179749    8.410021   10.860228    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374623    6.248010   10.852718    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851562    8.038262   11.561818    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.072871    5.888107   11.566144    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.539759    7.697265   12.483654    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746495    5.514481   12.503435    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.288861    7.317619   13.279370    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486219    5.128625   13.278678    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.961845    6.970247   14.043726    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165555    4.763324   14.056041    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.658676    6.573600   14.909045    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.877883    4.390483   14.904363    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366242    6.218008   15.719028    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167515    8.449309   15.711419    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.078103    5.835614   16.522155    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.897398    8.072268   16.521309    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.806870    5.463954   17.541078    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.582495    7.689680   17.441687    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.509209    5.119920   18.164427    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.234697    7.384180   18.299375    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.185239    4.747780   19.042716    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.935360    7.001763   18.971157    ( 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 02:58:39  -138.302052  -3.47
iter:   2 02:59:43  -138.459525  -3.54  -2.88
iter:   3 03:00:48  -138.316023c -3.83  -2.61
iter:   4 03:01:53  -138.252835c -4.58  -2.81
iter:   5 03:02:56  -138.252075c -5.46  -3.58
iter:   6 03:03:59  -138.251973c -5.76  -3.68
iter:   7 03:05:07  -138.252046c -5.81  -3.79
iter:   8 03:06:32  -138.252196c -5.99  -3.95
iter:   9 03:08:01  -138.251881c -6.40  -4.12c
iter:  10 03:09:27  -138.252176c -6.56  -4.04c
iter:  11 03:10:54  -138.252000c -6.75  -4.22c
iter:  12 03:12:20  -138.251978c -7.02  -4.38c
iter:  13 03:13:46  -138.252036c -7.10  -4.48c
iter:  14 03:15:11  -138.251984c -7.37  -4.61c
iter:  15 03:16:23  -138.252079c -7.58c -4.68c

Converged after 15 iterations.

Dipole moment: (-149.791340, 4.138931, -0.128061) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -244.730724
Potential:      +42.593877
External:        +0.000000
XC:             +68.349157
Entropy (-ST):   -2.536715
Local:           -3.196031
--------------------------
Free energy:   -139.520436
Extrapolated:  -138.252079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42011    1.51039
  0   355     -0.41004    1.47220
  0   356     -0.38317    1.36147
  0   357     -0.36123    1.26254

  1   354     -0.36048    1.25907
  1   355     -0.33436    1.13370
  1   356     -0.31940    1.05962
  1   357     -0.30573    0.99136


Fermi level: -0.30746

No gap

Forces in eV/Ang:
  0 Pd    0.01184   -0.01136    0.00377
  1 Pd    0.01185   -0.01986    0.00162
  2 Pd    0.00537    0.00272   -0.00403
  3 Au    0.00418   -0.00352   -0.00989
  4 Au    0.00997   -0.01652    0.00466
  5 Au    0.01466   -0.01207   -0.01474
  6 Pd   -0.00302   -0.00600    0.00164
  7 Pd   -0.00367    0.00163   -0.00572
  8 Pd   -0.00932    0.00852   -0.00353
  9 Pd   -0.00782    0.00337   -0.00101
 10 Pd   -0.01054    0.00554   -0.01231
 11 Pd   -0.00313    0.00397   -0.01239
 12 Pd   -0.00012    0.00036    0.00654
 13 Au   -0.00455    0.00525    0.02339
 14 Pd    0.00355    0.00201   -0.02848
 15 Pd    0.00222   -0.00380   -0.01803
 16 Pd    0.00191    0.01112   -0.01013
 17 Pd   -0.00587   -0.00540   -0.01811
 18 Pd   -0.00479    0.00763    0.01456
 19 Pd    0.00542    0.00371   -0.00661
 20 Pd   -0.00220    0.00853   -0.01331
 21 Pd    0.00384    0.00002   -0.00755
 22 Au    0.00403    0.00281   -0.01577
 23 Au    0.01345   -0.00704   -0.01480
 24 Pd    0.00148   -0.00413    0.00943
 25 Pd    0.00540    0.00001    0.01795
 26 Pd    0.00883   -0.01158    0.00768
 27 Pd    0.00159   -0.00440    0.01812
 28 Pd    0.00917   -0.00270    0.00368
 29 Pd   -0.00221   -0.00226    0.02217
 30 Pd   -0.00228    0.00201    0.00838
 31 Pd   -0.00049    0.00473    0.01817
 32 Pd   -0.00620    0.01265    0.01196
 33 Pd   -0.00764    0.00157    0.00896
 34 Pd   -0.00715    0.01317    0.00084
 35 Pd   -0.00625    0.00076   -0.00365
 36 Pd    0.00379   -0.00103    0.02043
 37 Pd   -0.00036   -0.00381    0.00524
 38 Pd   -0.00430    0.00100   -0.00039
 39 Pd   -0.00192    0.00328   -0.00911
 40 Au    0.00373    0.01127   -0.00333
 41 Au   -0.00757   -0.00074   -0.00443
 42 Au   -0.00659    0.00772   -0.00039
 43 Pd   -0.00347   -0.00004    0.02421
 44 Pd   -0.00128   -0.01092    0.00134
 45 Au   -0.00539   -0.00238   -0.01212
 46 Au    0.00405   -0.00582   -0.01712
 47 Pd   -0.00475    0.00474   -0.00238

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    45.162    45.162   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    163.747   163.747   1.1% |
Hamiltonian:                                30.919     0.148   0.0% |
 Atomic:                                     8.282     6.813   0.0% |
  XC Correction:                             1.469     1.469   0.0% |
 Calculate atomic Hamiltonians:             14.921    14.921   0.1% |
 Communicate:                                0.180     0.180   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.095     0.095   0.0% |
 XC 3D grid:                                 7.291     7.291   0.1% |
LCAO initialization:                       142.305     0.304   0.0% |
 LCAO eigensolver:                           8.987     0.002   0.0% |
  Calculate projections:                     0.046     0.046   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 2.604     2.604   0.0% |
  Orbital Layouts:                           0.448     0.448   0.0% |
  Potential matrix:                          5.815     5.815   0.0% |
  Sum over cells:                            0.039     0.039   0.0% |
 LCAO to grid:                             130.893   130.893   0.9% |
 Set positions (LCAO WFS):                   2.120     1.147   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.685     0.685   0.0% |
  ST tci:                                    0.229     0.229   0.0% |
  mktci:                                     0.056     0.056   0.0% |
PWDescriptor:                                0.730     0.730   0.0% |
Redistribute:                                0.052     0.052   0.0% |
SCF-cycle:                               13805.591   885.536   6.2% |-|
 Davidson:                               11169.868  1996.235  14.0% |-----|
  Apply H:                                1172.151  1152.177   8.1% |--|
   HMM T:                                   19.973    19.973   0.1% |
  Subspace diag:                          1928.976     0.054   0.0% |
   calc_h_matrix:                         1455.597   307.466   2.2% ||
    Apply H:                              1148.131  1124.830   7.9% |--|
     HMM T:                                 23.301    23.301   0.2% |
   diagonalize:                             40.626    40.626   0.3% |
   rotate_psi:                             432.698   432.698   3.0% ||
  calc. matrices:                         4180.920  1854.683  13.0% |----|
   Apply H:                               2326.238  2286.308  16.0% |-----|
    HMM T:                                  39.929    39.929   0.3% |
  diagonalize:                            1075.748  1075.748   7.5% |--|
  rotate_psi:                              815.839   815.839   5.7% |-|
 Density:                                 1070.541     0.011   0.0% |
  Atomic density matrices:                   2.537     2.537   0.0% |
  Mix:                                     392.668   392.668   2.8% ||
  Multipole moments:                         0.197     0.197   0.0% |
  Pseudo density:                          675.129   675.119   4.7% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              644.279     2.898   0.0% |
  Atomic:                                  173.878   140.312   1.0% |
   XC Correction:                           33.566    33.566   0.2% |
  Calculate atomic Hamiltonians:           305.722   305.722   2.1% ||
  Communicate:                               1.423     1.423   0.0% |
  Poisson:                                   1.484     1.484   0.0% |
  XC 3D grid:                              158.872   158.872   1.1% |
 Orthonormalize:                            35.367     0.004   0.0% |
  calc_s_matrix:                             6.217     6.217   0.0% |
  inverse-cholesky:                          0.534     0.534   0.0% |
  projections:                              19.613    19.613   0.1% |
  rotate_psi_s:                              8.999     8.999   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      61.495    61.495   0.4% |
-------------------------------------------------------------------
Total:                                             14250.002 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 03:16:43 2023
