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

User:   lacmarco@node026.cluster
Date:   Wed Mar 22 17:33:11 2023
Arch:   x86_64
Pid:    46608
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10243855.690308

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.55 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     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 Au     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 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 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 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 Au    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 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:37:29  -173.816591
iter:   2 17:39:08  -161.884440  -1.31  -1.20
iter:   3 17:41:11  -154.563829  -1.54  -1.27
iter:   4 17:43:10  -163.946007  -0.62  -1.32
iter:   5 17:45:08  -141.514707  -1.29  -1.48
iter:   6 17:46:56  -135.977639  -1.96  -1.77
iter:   7 17:48:15  -135.870946  -2.17  -1.84
iter:   8 17:49:56  -135.701201c -2.41  -1.91
iter:   9 17:51:15  -134.943637  -2.58  -1.97
iter:  10 17:52:34  -134.771073  -3.01  -2.12
iter:  11 17:54:00  -134.518646  -3.01  -2.15
iter:  12 17:55:22  -134.371011  -3.17  -2.24
iter:  13 17:56:49  -134.118648  -2.86  -2.31
iter:  14 17:58:07  -134.054843c -3.21  -2.49
iter:  15 17:59:24  -134.022038c -3.80  -2.61
iter:  16 18:00:38  -134.011755c -3.84  -2.70
iter:  17 18:01:53  -134.000424c -4.10  -2.77
iter:  18 18:03:08  -133.999038c -3.93  -2.88
iter:  19 18:04:19  -133.999310c -4.51  -2.98
iter:  20 18:05:29  -133.996984c -5.09  -3.05
iter:  21 18:06:42  -133.997518c -5.18  -3.13
iter:  22 18:07:56  -133.996172c -4.84  -3.19
iter:  23 18:09:09  -133.995061c -4.85  -3.37
iter:  24 18:10:23  -133.994961c -5.90  -3.50
iter:  25 18:11:37  -133.994240c -5.57  -3.55
iter:  26 18:12:51  -133.994603c -5.77  -3.70
iter:  27 18:14:06  -133.994011c -5.81  -3.67
iter:  28 18:15:22  -133.994061c -6.46  -4.01c
iter:  29 18:16:38  -133.994164c -6.51  -4.19c
iter:  30 18:17:53  -133.994152c -7.46c -4.34c

Converged after 30 iterations.

Dipole moment: (-156.378484, 1.196141, 0.018424) |e|*Ang

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

Kinetic:       -226.952381
Potential:      +30.111377
External:        +0.000000
XC:             +67.488233
Entropy (-ST):   -2.576488
Local:           -3.353137
--------------------------
Free energy:   -135.282396
Extrapolated:  -133.994152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48122    1.49165
  0   350     -0.47091    1.45160
  0   351     -0.43781    1.31062
  0   352     -0.41246    1.19204

  1   349     -0.42537    1.25338
  1   350     -0.40542    1.15794
  1   351     -0.38481    1.05617
  1   352     -0.36138    0.93913


Fermi level: -0.37357

No gap

Forces in eV/Ang:
  0 Pd    0.00335   -0.13716    0.41116
  1 Au    0.01104    0.00494   -0.03490
  2 Pd    0.09688   -0.00053   -0.12416
  3 Pd    0.03872    0.01303   -0.05664
  4 Pd   -0.08938    0.19557   -0.32066
  5 Pd    0.08563   -0.02570   -0.46591
  6 Pd   -0.18556    0.07670   -0.13035
  7 Pd   -0.06850   -0.19126   -0.16332
  8 Au   -0.08823   -0.16449   -0.04678
  9 Pd   -0.06665   -0.19575    0.06104
 10 Au    0.06724    0.05420   -0.21914
 11 Pd   -0.04578   -0.25146    0.16888
 12 Au    0.23233   -0.00702    0.06003
 13 Pd   -0.01699   -0.25592   -0.17916
 14 Pd   -0.10809   -0.01815    0.10377
 15 Pd   -0.29615    0.10915    0.05244
 16 Au   -0.01283   -0.14596    0.37005
 17 Pd    0.29966    0.06002    0.46203
 18 Pd    0.15430   -0.03784    0.41313
 19 Pd    0.12386   -0.02090    0.11902
 20 Pd   -0.08908    0.08961   -0.14309
 21 Pd   -0.13473   -0.02331   -0.03073
 22 Pd   -0.04336    0.07324   -0.28978
 23 Pd   -0.14776   -0.10014   -0.40608
 24 Pd    0.04276   -0.05375    0.23442
 25 Pd    0.23239   -0.04358    0.22433
 26 Pd   -0.07996   -0.10862    0.11537
 27 Pd    0.00082    0.04501    0.14480
 28 Au   -0.09775    0.22314   -0.69368
 29 Pd   -0.34264   -0.03879   -0.26331
 30 Pd    0.20555    0.13544   -0.04386
 31 Au   -0.04160    0.04909   -0.10641
 32 Pd    0.06934   -0.02445   -0.12855
 33 Pd    0.23087    0.19269   -0.14623
 34 Pd   -0.14442    0.02636    0.26875
 35 Pd    0.14231    0.22916   -0.03907
 36 Pd   -0.11792    0.09986    0.02887
 37 Pd   -0.08340    0.16852    0.23962
 38 Au    0.11782    0.13008   -0.12637
 39 Pd    0.10524    0.00038    0.00646
 40 Pd    0.10539   -0.17091    0.16520
 41 Pd    0.01147   -0.11315   -0.12126
 42 Pd   -0.14361   -0.09904    0.10221
 43 Pd   -0.01161    0.04829    0.31620
 44 Au    0.01477   -0.02369    0.42460
 45 Pd    0.03250    0.12055   -0.11638
 46 Au    0.03838    0.10444   -0.14492

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.281221   -0.013716   10.041116    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077176    2.199139    9.996510    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597795    4.030796   10.806970    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796792    1.833507   10.813722    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271948    3.683966   11.606707    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494263    1.463193   11.592183    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955109    3.305638   12.445125    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171629    1.080196   12.441828    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.681691    2.915078   13.272869    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888663    0.713306   13.283651    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.390017    2.570506   14.075020    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583528    0.341295   14.113821    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.099305    2.197943   14.922323    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279187   -0.025592   14.898404    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782111    1.830389   15.746084    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558492    4.041764   15.740950    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484417    1.451167   16.592098    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310852    3.670410   16.601296    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193909    1.095538   17.415792    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986051    3.295878   17.386381    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886420    0.741843   18.179557    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677040    2.929195   18.190794    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583771    0.373765   18.984275    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368517    2.555072   18.972645    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875534    4.391915   10.023442    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689683    6.591577   10.022433    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170483    8.417277   10.830923    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383374    6.233995   10.833866    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.861483    8.084013   11.569406    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.041808    5.859174   11.612443    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.584592    7.708802   12.453774    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.764691    5.501522   12.447519    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287819    7.326372   13.264692    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508787    5.149441   13.262924    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959223    6.965012   14.123808    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.192710    4.786647   14.093026    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654653    6.605921   14.919207    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.862918    4.414142   14.940281    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.395075    6.242503   15.723070    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.189003    8.428178   15.736352    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086611    5.845962   16.571613    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.872405    8.050383   16.542967    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.754490    5.486708   17.384701    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.562877    7.700087   17.406100    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.487177    5.127802   18.236327    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284136    7.340872   18.182228    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.977503    6.972820   18.998761    ( 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 18:19:56  -138.797761  -1.50
iter:   2 18:20:58  -136.324857  -1.85  -1.93
iter:   3 18:21:56  -137.393210  -2.38  -2.13
iter:   4 18:22:58  -134.792184  -2.73  -1.99
iter:   5 18:24:01  -134.401106  -3.32  -2.34
iter:   6 18:25:15  -134.313535  -3.37  -2.61
iter:   7 18:26:34  -134.281358c -3.95  -2.72
iter:   8 18:27:54  -134.264072c -3.73  -2.85
iter:   9 18:29:18  -134.262046c -4.24  -3.02
iter:  10 18:30:39  -134.271387c -4.65  -3.12
iter:  11 18:32:05  -134.264075c -4.79  -3.05
iter:  12 18:33:28  -134.259753c -4.67  -3.18
iter:  13 18:34:50  -134.260102c -5.12  -3.40
iter:  14 18:36:13  -134.259411c -5.45  -3.48
iter:  15 18:37:35  -134.258506c -5.47  -3.59
iter:  16 18:38:48  -134.258258c -5.37  -3.77
iter:  17 18:39:58  -134.259762c -5.76  -3.83
iter:  18 18:41:09  -134.257881c -6.00  -3.56
iter:  19 18:42:18  -134.257919c -6.51  -4.08c
iter:  20 18:43:24  -134.257910c -6.69  -4.13c
iter:  21 18:44:33  -134.257934c -6.65  -4.21c
iter:  22 18:45:59  -134.257956c -6.88  -4.31c
iter:  23 18:47:08  -134.258029c -7.05  -4.42c
iter:  24 18:48:14  -134.257960c -7.29  -4.24c
iter:  25 18:49:18  -134.257978c -7.32  -4.48c
iter:  26 18:50:22  -134.257980c -7.49c -4.61c

Converged after 26 iterations.

Dipole moment: (-153.943523, 3.304860, 0.016423) |e|*Ang

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

Kinetic:       -228.669850
Potential:      +31.074411
External:        +0.000000
XC:             +67.979831
Entropy (-ST):   -2.570958
Local:           -3.356894
--------------------------
Free energy:   -135.543459
Extrapolated:  -134.257980

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48561    1.47806
  0   350     -0.47717    1.44485
  0   351     -0.44404    1.30281
  0   352     -0.42390    1.20883

  1   349     -0.43146    1.24464
  1   350     -0.41457    1.16379
  1   351     -0.39038    1.04431
  1   352     -0.37050    0.94499


Fermi level: -0.38151

No gap

Forces in eV/Ang:
  0 Pd    0.03565   -0.09193    0.14037
  1 Au    0.00401   -0.03702   -0.04211
  2 Pd    0.04607   -0.02799   -0.03669
  3 Pd   -0.02705    0.04609   -0.04509
  4 Pd   -0.04497    0.03571   -0.23415
  5 Pd   -0.00448    0.03735   -0.24064
  6 Pd   -0.12440    0.01459    0.01604
  7 Pd    0.00596    0.07306    0.01359
  8 Au   -0.01265   -0.05627   -0.00702
  9 Pd    0.00951   -0.09479   -0.02336
 10 Au    0.04109    0.01861    0.06003
 11 Pd   -0.00589   -0.04478   -0.04235
 12 Au   -0.09943   -0.00015    0.00672
 13 Pd    0.00131    0.04808    0.02110
 14 Pd    0.05920   -0.01312   -0.00091
 15 Pd    0.03265    0.04730    0.01422
 16 Au    0.12111    0.03744   -0.24983
 17 Pd    0.09264    0.03231    0.12471
 18 Pd    0.08136   -0.02613    0.16712
 19 Pd    0.06405   -0.02761    0.15402
 20 Pd   -0.02942    0.03141   -0.04267
 21 Pd   -0.09863    0.04063    0.02086
 22 Pd   -0.12859   -0.00153   -0.07530
 23 Pd   -0.10219   -0.04418   -0.12863
 24 Pd    0.04208   -0.04312    0.12982
 25 Pd    0.18647   -0.04673    0.13546
 26 Pd   -0.03100   -0.01383   -0.00021
 27 Pd   -0.00771    0.00698   -0.01810
 28 Au   -0.01834    0.00932   -0.32310
 29 Pd   -0.07137    0.03797   -0.16689
 30 Pd   -0.11314    0.03606    0.05614
 31 Au   -0.09384    0.13473    0.09677
 32 Pd    0.09241    0.02350   -0.02083
 33 Pd    0.00015    0.01336   -0.00972
 34 Pd   -0.01357    0.00027   -0.09340
 35 Pd    0.06144   -0.00033    0.02486
 36 Pd    0.00155   -0.02366    0.00044
 37 Pd   -0.01374    0.06720   -0.00504
 38 Au   -0.01975   -0.09604    0.10895
 39 Pd   -0.00629   -0.01023    0.01748
 40 Pd   -0.02073   -0.09238    0.17414
 41 Pd    0.00276   -0.08841   -0.02212
 42 Pd    0.02241   -0.02775    0.16594
 43 Pd    0.06253   -0.10415    0.19098
 44 Au   -0.01191    0.06670    0.14451
 45 Pd    0.00988    0.02798   -0.08181
 46 Au    0.01939    0.11945   -0.06974

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286071   -0.029941   10.071724    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.078030    2.194346    9.989886    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.606740    4.027048   10.798487    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794306    1.840029   10.806072    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263366    3.694383   11.566211    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496142    1.467430   11.546621    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.933155    3.309802   12.443493    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170443    1.084407   12.438916    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.677453    2.902818   13.270579    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888004    0.695006   13.282302    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.397440    2.574556   14.076686    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581419    0.328052   14.113059    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.092767    2.197721   14.924954    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278870   -0.026583   14.896035    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786879    1.828115   15.748963    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.554281    4.051228   15.744362    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.500195    1.451939   16.569489    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.331871    3.676454   16.631287    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209220    1.090959   17.450025    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998174    3.291591   17.410360    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879921    0.748623   18.169728    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.659992    2.933939   18.192687    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565371    0.375678   18.965854    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.350617    2.546285   18.943749    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882382    4.384612   10.047533    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.721268    6.584085   10.046983    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.164036    8.412291   10.834232    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382371    6.236228   10.835641    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.856210    8.091710   11.506262    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.022383    5.863115   11.582575    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.575451    7.717527   12.459992    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.750975    5.520907   12.457344    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.302146    7.328798   13.258197    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.515484    5.156795   13.257399    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.953237    6.965810   14.119127    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.205018    4.793230   14.095211    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.651449    6.605654   14.920101    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.858674    4.427976   14.946539    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.395849    6.233458   15.733942    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.191208    8.426825   15.738870    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086895    5.828701   16.599609    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.873104    8.035322   16.536510    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.753324    5.480143   17.409783    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570879    7.687596   17.440710    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.486016    5.136011   18.267875    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286393    7.348090   18.167954    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.981198    6.991768   18.985270    ( 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 18:51:54  -136.524941  -1.80
iter:   2 18:52:59  -135.314413  -2.10  -2.07
iter:   3 18:54:03  -134.760113  -2.86  -2.33
iter:   4 18:55:07  -134.783796  -3.22  -2.40
iter:   5 18:56:09  -134.396253  -3.70  -2.39
iter:   6 18:57:09  -134.374326  -3.80  -2.87
iter:   7 18:58:13  -134.366867c -4.25  -2.97
iter:   8 18:59:18  -134.363445c -4.28  -3.08
iter:   9 19:00:22  -134.362133c -4.74  -3.20
iter:  10 19:01:26  -134.363278c -4.79  -3.35
iter:  11 19:02:31  -134.364993c -5.04  -3.42
iter:  12 19:03:31  -134.361134c -5.42  -3.36
iter:  13 19:04:34  -134.361032c -5.75  -3.69
iter:  14 19:05:38  -134.360753c -5.72  -3.74
iter:  15 19:06:42  -134.360580c -5.90  -3.91
iter:  16 19:07:46  -134.360535c -6.10  -4.05c
iter:  17 19:08:50  -134.360898c -6.38  -4.12c
iter:  18 19:10:03  -134.360526c -6.62  -3.87
iter:  19 19:11:20  -134.360508c -6.79  -4.21c
iter:  20 19:12:36  -134.360523c -6.91  -4.32c
iter:  21 19:13:54  -134.360518c -7.03  -4.44c
iter:  22 19:15:11  -134.360529c -7.40  -4.59c
iter:  23 19:16:28  -134.360559c -7.34  -4.72c
iter:  24 19:17:43  -134.360553c -7.69c -4.64c

Converged after 24 iterations.

Dipole moment: (-153.040050, 3.986780, 0.017109) |e|*Ang

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

Kinetic:       -231.478411
Potential:      +33.284312
External:        +0.000000
XC:             +68.485674
Entropy (-ST):   -2.557484
Local:           -3.373387
--------------------------
Free energy:   -135.639295
Extrapolated:  -134.360553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49228    1.46358
  0   350     -0.48512    1.43501
  0   351     -0.45075    1.28598
  0   352     -0.43676    1.22056

  1   349     -0.43885    1.23050
  1   350     -0.42538    1.16578
  1   351     -0.39597    1.02028
  1   352     -0.37767    0.92891


Fermi level: -0.39191

No gap

Forces in eV/Ang:
  0 Pd    0.04587   -0.03364   -0.03530
  1 Au   -0.00154   -0.04511   -0.03824
  2 Pd   -0.03441   -0.01503    0.04454
  3 Pd   -0.04710    0.03374   -0.01294
  4 Pd   -0.01729   -0.04273   -0.07328
  5 Pd   -0.03496    0.06076   -0.04652
  6 Pd   -0.01628   -0.00330    0.06582
  7 Pd   -0.00387    0.11363    0.07094
  8 Au    0.00702    0.04241   -0.02560
  9 Pd    0.04046    0.04163   -0.04043
 10 Au   -0.02996    0.07558   -0.07576
 11 Pd   -0.01430    0.03266   -0.15823
 12 Au   -0.00259    0.00047    0.07670
 13 Pd    0.05108   -0.00888    0.08323
 14 Pd    0.03565    0.01086   -0.06101
 15 Pd    0.08102   -0.00193    0.01908
 16 Au    0.03961   -0.02865   -0.16015
 17 Pd    0.00502    0.00791    0.00368
 18 Pd   -0.02278    0.01000    0.02073
 19 Pd    0.00063   -0.01911    0.05403
 20 Pd    0.02198    0.00452    0.01281
 21 Pd    0.03924    0.00771   -0.00573
 22 Pd   -0.06379    0.04911   -0.08647
 23 Pd   -0.10362   -0.02965    0.01190
 24 Pd    0.04286   -0.00218    0.06216
 25 Pd    0.08914   -0.06884    0.02833
 26 Pd    0.00226    0.05591   -0.07043
 27 Pd    0.00570   -0.01702   -0.03789
 28 Au    0.00965   -0.01454   -0.13780
 29 Pd    0.05036    0.01501   -0.07964
 30 Pd   -0.10203    0.01912    0.12719
 31 Au   -0.05310   -0.00287    0.07885
 32 Pd   -0.05479   -0.00695    0.07888
 33 Pd   -0.04808   -0.05111    0.02707
 34 Pd    0.01080   -0.00351   -0.10385
 35 Pd   -0.04253   -0.02801    0.00395
 36 Pd    0.06984   -0.02357    0.06503
 37 Pd    0.01658   -0.05334   -0.00086
 38 Au   -0.03004   -0.06083    0.02430
 39 Pd   -0.03168   -0.02995   -0.02678
 40 Pd   -0.01533   -0.02158    0.05480
 41 Pd    0.04259   -0.01847   -0.03975
 42 Pd    0.07131    0.00430    0.09781
 43 Pd   -0.00118   -0.00869    0.05435
 44 Au   -0.01188   -0.00210    0.05955
 45 Pd    0.01650   -0.01692    0.01985
 46 Au   -0.01524    0.07085    0.04060

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293428   -0.040425   10.080510    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.078197    2.187216    9.982654    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605817    4.024086   10.800500    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787964    1.846348   10.801623    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257662    3.694065   11.541744    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493163    1.476203   11.522426    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.922828    3.311474   12.450010    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168708    1.097932   12.445335    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.676098    2.903032   13.265981    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892279    0.693132   13.277434    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.396312    2.586305   14.064187    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578371    0.325559   14.094243    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.093840    2.197632   14.936563    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285301   -0.031439   14.904005    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791373    1.828715   15.743049    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559915    4.054890   15.748467    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.509343    1.446404   16.547447    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.341997    3.679869   16.645739    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212251    1.090585   17.467171    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003060    3.287678   17.425303    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879942    0.752178   18.166954    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.658945    2.935874   18.192011    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551600    0.383636   18.945785    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.330322    2.538753   18.932387    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890387    4.381710   10.065123    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.744336    6.572474   10.060093    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.161592    8.416922   10.827340    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382874    6.235164   10.833040    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.854807    8.094775   11.462411    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.019402    5.865599   11.560792    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.562369    7.724127   12.477801    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.739854    5.526213   12.468872    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.299561    7.328183   13.265201    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.513969    5.154537   13.257580    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.951176    6.965907   14.107808    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.204504    4.794310   14.095777    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.658255    6.603812   14.929301    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.858645    4.426781   14.951257    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.393663    6.224827   15.738276    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.189009    8.422528   15.736075    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086358    5.819088   16.616315    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879059    8.027464   16.527966    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.760508    5.477682   17.430563    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572643    7.683857   17.461093    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.484344    5.137545   18.289601    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.289591    7.349343   18.165313    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.980659    7.007431   18.985188    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:19:32  -135.162633  -2.25
iter:   2 19:20:49  -138.944020  -2.25  -2.30
iter:   3 19:22:05  -135.027394  -2.61  -1.97
iter:   4 19:23:23  -134.452898  -3.36  -2.40
iter:   5 19:24:41  -134.416958  -3.92  -2.92
iter:   6 19:25:59  -134.412582c -4.44  -3.09
iter:   7 19:27:17  -134.408264c -4.65  -3.20
iter:   8 19:28:36  -134.406566c -4.75  -3.33
iter:   9 19:29:54  -134.405956c -5.21  -3.46
iter:  10 19:31:11  -134.405675c -5.23  -3.57
iter:  11 19:32:28  -134.406624c -5.53  -3.78
iter:  12 19:33:45  -134.405504c -5.79  -3.58
iter:  13 19:35:01  -134.405434c -6.22  -3.87
iter:  14 19:36:18  -134.405319c -6.28  -3.99
iter:  15 19:37:35  -134.405289c -6.24  -4.05c
iter:  16 19:38:48  -134.405232c -6.50  -4.22c
iter:  17 19:39:52  -134.405219c -6.84  -4.29c
iter:  18 19:40:56  -134.405216c -7.12  -4.27c
iter:  19 19:42:00  -134.405185c -7.23  -4.32c
iter:  20 19:43:05  -134.405157c -7.15  -4.46c
iter:  21 19:44:12  -134.405181c -7.57c -4.59c

Converged after 21 iterations.

Dipole moment: (-152.136633, 4.861431, 0.016227) |e|*Ang

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

Kinetic:       -233.368994
Potential:      +34.768010
External:        +0.000000
XC:             +68.834527
Entropy (-ST):   -2.545583
Local:           -3.365932
--------------------------
Free energy:   -135.677972
Extrapolated:  -134.405181

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49869    1.45438
  0   350     -0.49174    1.42638
  0   351     -0.45865    1.28212
  0   352     -0.44607    1.22329

  1   349     -0.44506    1.21846
  1   350     -0.43530    1.17154
  1   351     -0.40068    1.00014
  1   352     -0.38242    0.90911


Fermi level: -0.40065

No gap

Forces in eV/Ang:
  0 Pd    0.01222   -0.00633   -0.02040
  1 Au   -0.00321   -0.01052   -0.01059
  2 Pd   -0.03916    0.00346    0.04423
  3 Pd   -0.03438    0.00176   -0.00253
  4 Pd    0.02477   -0.02689   -0.01257
  5 Pd   -0.01789    0.00043    0.00368
  6 Pd   -0.00229   -0.00718    0.04636
  7 Pd   -0.00734    0.02857    0.04824
  8 Au   -0.00451    0.05915   -0.00705
  9 Pd    0.00110    0.03984   -0.04796
 10 Au    0.00120    0.00389   -0.03190
 11 Pd    0.00243    0.04239   -0.10982
 12 Au   -0.02423   -0.00349    0.06502
 13 Pd    0.02083    0.04045    0.06406
 14 Pd    0.03253   -0.01026   -0.02935
 15 Pd    0.05785   -0.04558    0.03185
 16 Au    0.00999   -0.01290   -0.11498
 17 Pd   -0.05088   -0.02989   -0.02803
 18 Pd   -0.05009    0.01181   -0.01929
 19 Pd   -0.00435    0.00240    0.01585
 20 Pd    0.01435   -0.00421   -0.01486
 21 Pd    0.05070   -0.01102   -0.03927
 22 Pd   -0.01326    0.04660   -0.05211
 23 Pd   -0.06026   -0.02662    0.04518
 24 Pd    0.01548    0.01420    0.00628
 25 Pd    0.01353   -0.04668    0.00925
 26 Pd   -0.00080    0.03228   -0.01530
 27 Pd    0.03221   -0.00634    0.02151
 28 Au    0.02754   -0.03184   -0.05819
 29 Pd    0.03833    0.01791   -0.00947
 30 Pd   -0.02447    0.00598    0.03367
 31 Au   -0.00507    0.00420    0.04748
 32 Pd   -0.05796    0.00563   -0.00676
 33 Pd   -0.05327   -0.00724   -0.00540
 34 Pd    0.01046   -0.00772   -0.04718
 35 Pd   -0.02926   -0.02031   -0.01054
 36 Pd    0.01663   -0.01315    0.06238
 37 Pd    0.01964   -0.02996    0.04753
 38 Au   -0.00138   -0.03688    0.05921
 39 Pd    0.01608   -0.02559   -0.00498
 40 Pd    0.03202    0.02728   -0.01553
 41 Pd    0.00184   -0.00071   -0.05571
 42 Pd    0.02334    0.01959    0.03530
 43 Pd    0.00077    0.02055    0.00828
 44 Au    0.01704   -0.00549    0.01052
 45 Pd    0.00017   -0.02637    0.03674
 46 Au   -0.01227    0.02761    0.04757

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297882   -0.046704   10.085132    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077903    2.183136    9.978141    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601023    4.023392   10.806267    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780923    1.849134   10.798919    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258432    3.691979   11.527172    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490252    1.479077   11.509102    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.916401    3.311694   12.458012    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166606    1.105505   12.453290    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.674140    2.909946   13.263106    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893260    0.695794   13.269010    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.397227    2.590996   14.054676    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577397    0.328585   14.073093    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.091191    2.197021   14.950314    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290189   -0.028282   14.914756    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797422    1.827034   15.737750    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568228    4.050584   15.755067    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.514908    1.442108   16.523669    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.340910    3.677261   16.651089    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207876    1.091618   17.474745    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005645    3.286383   17.434936    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881009    0.753709   18.162199    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663938    2.935091   18.185907    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.543638    0.393555   18.928767    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.312848    2.531175   18.930932    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.895926    4.382023   10.074739    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.757326    6.561123   10.068837    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.159715    8.422064   10.823976    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387780    6.234356   10.836489    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.857510    8.092831   11.431142    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.020594    5.869169   11.548775    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.555164    7.728515   12.488398    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.734342    5.530467   12.479702    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291799    7.328940   13.264908    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.507414    5.154544   13.255494    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.950789    6.964993   14.098465    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.201883    4.793454   14.094341    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661791    6.601826   14.941617    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860736    4.424145   14.961700    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.393545    6.216642   15.748759    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.191577    8.417300   15.734780    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091633    5.817837   16.622368    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881202    8.023036   16.515815    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.765210    5.478751   17.444835    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573952    7.684969   17.473257    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.486396    5.137797   18.302812    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.290941    7.347080   18.168101    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.979211    7.018496   18.990266    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:46:09  -134.629046  -2.53
iter:   2 19:47:31  -134.645709  -2.98  -2.59
iter:   3 19:48:53  -134.708401c -3.45  -2.62
iter:   4 19:50:15  -134.433421c -3.93  -2.50
iter:   5 19:51:36  -134.429646c -4.58  -3.18
iter:   6 19:53:01  -134.428086c -4.74  -3.29
iter:   7 19:54:23  -134.427100c -4.87  -3.42
iter:   8 19:55:44  -134.426982c -5.23  -3.58
iter:   9 19:57:05  -134.426570c -5.46  -3.69
iter:  10 19:58:26  -134.429286c -5.51  -3.79
iter:  11 19:59:46  -134.426298c -5.69  -3.46
iter:  12 20:01:08  -134.426138c -6.21  -4.02c
iter:  13 20:02:23  -134.426101c -6.38  -4.09c
iter:  14 20:03:34  -134.426056c -6.42  -4.22c
iter:  15 20:04:45  -134.426049c -6.68  -4.39c
iter:  16 20:05:56  -134.426076c -6.99  -4.50c
iter:  17 20:07:03  -134.426080c -7.30  -4.57c
iter:  18 20:08:03  -134.426066c -7.42c -4.47c

Converged after 18 iterations.

Dipole moment: (-152.146244, 5.044572, 0.015869) |e|*Ang

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

Kinetic:       -234.337451
Potential:      +35.537983
External:        +0.000000
XC:             +68.998419
Entropy (-ST):   -2.537949
Local:           -3.356042
--------------------------
Free energy:   -135.695040
Extrapolated:  -134.426066

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50320    1.44776
  0   350     -0.49649    1.42055
  0   351     -0.46561    1.28578
  0   352     -0.45293    1.22653

  1   349     -0.45022    1.21367
  1   350     -0.44198    1.17401
  1   351     -0.40468    0.98929
  1   352     -0.38592    0.89587


Fermi level: -0.40682

No gap

Forces in eV/Ang:
  0 Pd   -0.00938    0.00373   -0.00742
  1 Au   -0.00542    0.01263    0.00725
  2 Pd   -0.00850   -0.00537    0.01914
  3 Pd   -0.00852   -0.01204    0.00094
  4 Pd    0.01961   -0.00722    0.01349
  5 Pd   -0.00769   -0.01655    0.01234
  6 Pd    0.00795    0.00207    0.02117
  7 Pd   -0.00045   -0.01787    0.00600
  8 Au   -0.01079    0.03038    0.01535
  9 Pd   -0.01223    0.01470   -0.01492
 10 Au   -0.00320    0.00520   -0.03632
 11 Pd   -0.01106    0.01345   -0.06366
 12 Au    0.01444   -0.00148    0.02753
 13 Pd    0.01852   -0.02301    0.01223
 14 Pd   -0.00466   -0.01623   -0.03136
 15 Pd    0.01985   -0.01954    0.00786
 16 Au   -0.01764   -0.01045   -0.00806
 17 Pd   -0.03572   -0.01561   -0.01118
 18 Pd   -0.02561   -0.00442   -0.00420
 19 Pd   -0.00919    0.01388    0.00447
 20 Pd   -0.01462   -0.00696   -0.02657
 21 Pd    0.01543    0.00078   -0.04025
 22 Pd    0.00802    0.00997   -0.03194
 23 Pd   -0.01678   -0.02224    0.02437
 24 Pd   -0.00962    0.01507   -0.00963
 25 Pd   -0.00881   -0.02125   -0.01398
 26 Pd    0.00674    0.00838    0.00287
 27 Pd    0.02512   -0.00531    0.01895
 28 Au    0.01270   -0.01878   -0.01197
 29 Pd    0.03073    0.00749    0.02484
 30 Pd    0.01705   -0.00477   -0.00839
 31 Au    0.00120    0.00684    0.02308
 32 Pd   -0.02444    0.00219    0.01367
 33 Pd   -0.01447    0.01469    0.02506
 34 Pd   -0.01166    0.00770   -0.02608
 35 Pd   -0.01632    0.01002   -0.00380
 36 Pd    0.01194    0.00275    0.02767
 37 Pd    0.01256   -0.01391    0.04130
 38 Au    0.01350    0.00813    0.00722
 39 Pd    0.00886   -0.01685   -0.01520
 40 Pd    0.01899    0.01971   -0.03090
 41 Pd   -0.00647    0.01126   -0.02125
 42 Pd    0.00622    0.02454    0.01758
 43 Pd   -0.00253    0.01673   -0.00250
 44 Au    0.01880   -0.00218    0.00283
 45 Pd    0.00222   -0.00862    0.03741
 46 Au    0.00231    0.00700    0.02545

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298106   -0.048463   10.086072    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077127    2.183439    9.977603    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598992    4.022220   10.810063    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.777811    1.848631   10.798052    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260759    3.690643   11.523658    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488382    1.478098   11.505715    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.915076    3.312164   12.463039    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166052    1.105790   12.456227    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.672154    2.915331   13.264320    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892107    0.697888   13.264839    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.397062    2.593441   14.047322    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575490    0.330770   14.058707    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.092206    2.196691   14.957602    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294119   -0.030803   14.919245    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798572    1.824459   15.731992    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573199    4.047424   15.757785    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.514702    1.439663   16.515221    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.336728    3.674921   16.651929    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.203965    1.091104   17.477348    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005448    3.287667   17.439036    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879133    0.753394   18.157290    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666627    2.935332   18.179214    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.541744    0.397401   18.919470    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.305365    2.525973   18.932847    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.896394    4.383804   10.076936    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.760895    6.555011   10.070016    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.159996    8.424512   10.823230    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.392213    6.233419   10.839511    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.859662    8.090032   11.419289    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.024649    5.871243   11.547763    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.554696    7.729274   12.490745    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.732323    5.533145   12.486204    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287085    7.329462   13.267088    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503943    5.156419   13.258501    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.948974    6.965858   14.091841    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.199305    4.794649   14.093678    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.664597    6.601557   14.948467    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.862843    4.421869   14.969677    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.395118    6.215118   15.752644    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.193125    8.413624   15.732341    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.095157    5.819351   16.621082    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881125    8.022853   16.509849    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.767590    5.482084   17.452083    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574247    7.686805   17.477353    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.489230    5.137930   18.307707    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.291747    7.345601   18.173310    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.979268    7.023137   18.994524    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:09:37  -134.450497  -3.12
iter:   2 20:10:40  -134.550768  -3.79  -3.12
iter:   3 20:11:39  -134.447392c -4.13  -2.70
iter:   4 20:12:42  -134.433614c -4.78  -3.12
iter:   5 20:13:45  -134.432919c -5.22  -3.56
iter:   6 20:14:48  -134.432611c -5.29  -3.63
iter:   7 20:15:52  -134.432536c -5.49  -3.78
iter:   8 20:16:49  -134.432529c -5.88  -3.93
iter:   9 20:17:49  -134.433531c -5.94  -3.98
iter:  10 20:18:57  -134.432467c -6.07  -3.67
iter:  11 20:20:14  -134.432246c -6.42  -4.14c
iter:  12 20:21:29  -134.432220c -6.54  -4.25c
iter:  13 20:22:34  -134.432194c -6.98  -4.41c
iter:  14 20:23:39  -134.432176c -7.22  -4.48c
iter:  15 20:24:43  -134.432244c -7.07  -4.56c
iter:  16 20:25:39  -134.432194c -7.31  -4.26c
iter:  17 20:26:44  -134.432168c -7.66c -4.69c

Converged after 17 iterations.

Dipole moment: (-152.095413, 5.221035, 0.015132) |e|*Ang

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

Kinetic:       -234.664819
Potential:      +35.811222
External:        +0.000000
XC:             +69.049650
Entropy (-ST):   -2.535083
Local:           -3.360680
--------------------------
Free energy:   -135.699710
Extrapolated:  -134.432168

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50470    1.44547
  0   350     -0.49771    1.41705
  0   351     -0.46874    1.29065
  0   352     -0.45514    1.22722

  1   349     -0.45239    1.21414
  1   350     -0.44394    1.17350
  1   351     -0.40615    0.98633
  1   352     -0.38688    0.89041


Fermi level: -0.40889

No gap

Forces in eV/Ang:
  0 Pd   -0.00715    0.00083   -0.00175
  1 Au   -0.00518    0.01507    0.01228
  2 Pd    0.00130   -0.00400    0.01636
  3 Pd   -0.00054   -0.00467    0.00674
  4 Pd    0.00933    0.00673    0.01687
  5 Pd   -0.00676   -0.01383    0.00923
  6 Pd    0.00530    0.00426    0.00999
  7 Pd    0.00412   -0.01750   -0.00170
  8 Au   -0.01061    0.00823    0.00248
  9 Pd   -0.01107    0.00388   -0.01207
 10 Au    0.00896   -0.01691   -0.00931
 11 Pd   -0.00139   -0.00293   -0.02575
 12 Au   -0.00720    0.00299   -0.00197
 13 Pd   -0.00905   -0.00219   -0.00724
 14 Pd   -0.00410   -0.01667   -0.01802
 15 Pd    0.00610   -0.00062    0.00526
 16 Au   -0.00916   -0.00859   -0.00903
 17 Pd   -0.01728   -0.01032   -0.00370
 18 Pd   -0.01631   -0.00757    0.00042
 19 Pd   -0.00903    0.01403    0.00585
 20 Pd   -0.01306   -0.00213   -0.02740
 21 Pd   -0.00420    0.00263   -0.03151
 22 Pd    0.00046   -0.00407   -0.01313
 23 Pd   -0.00336   -0.01291    0.00693
 24 Pd   -0.00971    0.00882    0.00018
 25 Pd   -0.00162   -0.01541   -0.00685
 26 Pd    0.00056   -0.00261    0.00541
 27 Pd    0.01271   -0.00271    0.01637
 28 Au    0.00444   -0.00472    0.00238
 29 Pd    0.00953    0.00380    0.02815
 30 Pd    0.01792   -0.01277   -0.02020
 31 Au    0.01244    0.00051    0.00218
 32 Pd   -0.00050    0.00110   -0.00330
 33 Pd   -0.00222    0.01606    0.01536
 34 Pd   -0.00296    0.00991   -0.00445
 35 Pd    0.00349    0.00318    0.00195
 36 Pd   -0.00678    0.01245    0.00943
 37 Pd    0.00396    0.01151    0.02973
 38 Au    0.01476    0.00853    0.01550
 39 Pd    0.00564   -0.01054   -0.00536
 40 Pd    0.01048    0.01417   -0.01742
 41 Pd   -0.00788    0.00541   -0.01954
 42 Pd    0.00393    0.02114    0.01198
 43 Pd    0.00220    0.00552   -0.00239
 44 Au    0.01499   -0.00089    0.00178
 45 Pd    0.00548   -0.00533    0.02404
 46 Au    0.00493   -0.00010    0.00276

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    30.907    30.907   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    126.400   126.400   1.2% |
Hamiltonian:                                19.108     0.120   0.0% |
 Atomic:                                     2.581     1.686   0.0% |
  XC Correction:                             0.895     0.895   0.0% |
 Calculate atomic Hamiltonians:             11.054    11.054   0.1% |
 Communicate:                                0.057     0.057   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 5.245     5.245   0.1% |
LCAO initialization:                        94.244     0.409   0.0% |
 LCAO eigensolver:                           8.089     0.001   0.0% |
  Calculate projections:                     0.097     0.097   0.0% |
  DenseAtomicCorrection:                     0.029     0.029   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.546     0.546   0.0% |
  Potential matrix:                          7.387     7.387   0.1% |
  Sum over cells:                            0.025     0.025   0.0% |
 LCAO to grid:                              84.117    84.117   0.8% |
 Set positions (LCAO WFS):                   1.629     0.349   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.894     0.894   0.0% |
  ST tci:                                    0.321     0.321   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.562     0.562   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                               10112.607   602.406   5.8% |-|
 Davidson:                                8144.147  1432.797  13.7% |----|
  Apply H:                                 814.409   799.645   7.7% |--|
   HMM T:                                   14.763    14.763   0.1% |
  Subspace diag:                          1491.627     0.039   0.0% |
   calc_h_matrix:                         1143.024   246.245   2.4% ||
    Apply H:                               896.778   879.429   8.4% |--|
     HMM T:                                 17.349    17.349   0.2% |
   diagonalize:                             25.001    25.001   0.2% |
   rotate_psi:                             323.564   323.564   3.1% ||
  calc. matrices:                         3042.776  1335.314  12.8% |----|
   Apply H:                               1707.463  1677.203  16.1% |-----|
    HMM T:                                  30.259    30.259   0.3% |
  diagonalize:                             777.401   777.401   7.5% |--|
  rotate_psi:                              585.137   585.137   5.6% |-|
 Density:                                  827.448     0.007   0.0% |
  Atomic density matrices:                   1.738     1.738   0.0% |
  Mix:                                     323.975   323.975   3.1% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          501.621   501.614   4.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              510.493     2.458   0.0% |
  Atomic:                                  112.047    88.493   0.8% |
   XC Correction:                           23.554    23.554   0.2% |
  Calculate atomic Hamiltonians:           266.117   266.117   2.6% ||
  Communicate:                               2.069     2.069   0.0% |
  Poisson:                                   1.210     1.210   0.0% |
  XC 3D grid:                              126.591   126.591   1.2% |
 Orthonormalize:                            28.113     0.003   0.0% |
  calc_s_matrix:                             5.023     5.023   0.0% |
  inverse-cholesky:                          0.556     0.556   0.0% |
  projections:                              14.509    14.509   0.1% |
  rotate_psi_s:                              8.022     8.022   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      48.296    48.296   0.5% |
-------------------------------------------------------------------
Total:                                             10432.167 100.0%

Memory usage: 1.34 GiB
Date: Wed Mar 22 20:27:04 2023
