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

User:   lacmarco@node438.cluster
Date:   Wed Mar 22 17:15:10 2023
Arch:   x86_64
Pid:    22111
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: 224.11 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Pd        
                   Pd             Pd              
             Pd     Pd      Au     Pd             
              Au      Pd     Au                   
        Pd             Pd             Pd          
                PPd            PPd                
          Au             Au             Au        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Au             Pd             Pd          
                PPd    Pd       Pd                
          Au                                      
                          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 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 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 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 Au     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 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 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 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 Au     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 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 17:19:21  -173.607023
iter:   2 17:20:55  -161.617526  -1.31  -1.20
iter:   3 17:22:30  -154.431402  -1.55  -1.27
iter:   4 17:24:04  -167.947409  -0.64  -1.32
iter:   5 17:25:39  -142.642176  -1.17  -1.44
iter:   6 17:27:13  -136.334885  -2.01  -1.78
iter:   7 17:28:46  -135.945386  -2.01  -1.84
iter:   8 17:30:19  -135.313603  -2.50  -1.90
iter:   9 17:31:54  -134.667021  -2.52  -1.97
iter:  10 17:33:29  -134.607755  -3.02  -2.11
iter:  11 17:35:07  -134.363140c -3.13  -2.16
iter:  12 17:36:44  -134.110397  -2.94  -2.26
iter:  13 17:38:21  -133.943261  -2.87  -2.40
iter:  14 17:39:59  -133.921732c -3.74  -2.63
iter:  15 17:41:35  -133.896710c -3.65  -2.71
iter:  16 17:43:12  -133.926918c -4.07  -2.90
iter:  17 17:44:49  -133.895969c -4.21  -2.82
iter:  18 17:46:25  -133.892119c -4.77  -2.98
iter:  19 17:48:01  -133.891128c -5.02  -3.07
iter:  20 17:49:39  -133.891573c -5.01  -3.13
iter:  21 17:51:16  -133.891686c -5.35  -3.21
iter:  22 17:52:53  -133.892859c -5.15  -3.29
iter:  23 17:54:28  -133.891669c -5.39  -3.31
iter:  24 17:56:04  -133.890700c -5.51  -3.52
iter:  25 17:57:39  -133.890631c -5.91  -3.69
iter:  26 17:59:16  -133.890321c -5.99  -3.67
iter:  27 18:00:53  -133.890173c -6.26  -3.90
iter:  28 18:02:29  -133.890160c -6.27  -4.00
iter:  29 18:04:05  -133.890596c -6.60  -4.03c
iter:  30 18:05:43  -133.890229c -6.62  -3.97
iter:  31 18:07:21  -133.890205c -7.26  -4.31c
iter:  32 18:09:01  -133.890268c -7.14  -4.32c
iter:  33 18:10:39  -133.890272c -7.24  -4.49c
iter:  34 18:12:19  -133.890280c -7.72c -4.76c

Converged after 34 iterations.

Dipole moment: (-158.572408, -1.568876, 0.069105) |e|*Ang

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

Kinetic:       -223.786156
Potential:      +27.159215
External:        +0.000000
XC:             +67.408658
Entropy (-ST):   -2.598961
Local:           -3.372516
--------------------------
Free energy:   -135.189760
Extrapolated:  -133.890280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46753    1.50375
  0   350     -0.44403    1.41098
  0   351     -0.42647    1.33550
  0   352     -0.38272    1.12953

  1   349     -0.40389    1.23181
  1   350     -0.38666    1.14883
  1   351     -0.37030    1.06806
  1   352     -0.35565    0.99492


Fermi level: -0.35667

No gap

Forces in eV/Ang:
  0 Pd    0.05897   -0.04247    0.28810
  1 Au   -0.21167    0.01816   -0.11744
  2 Pd    0.03331    0.09042    0.10637
  3 Au    0.41541   -0.01500   -0.53746
  4 Pd   -0.20231    0.04341   -0.30594
  5 Pd    0.07408    0.22094   -0.40775
  6 Pd   -0.07358    0.34721    0.03434
  7 Pd   -0.19174    0.06200    0.00812
  8 Pd    0.25124    0.42640    0.00075
  9 Au   -0.35092   -0.24615   -0.01484
 10 Pd    0.00062    0.01205    0.02573
 11 Au    0.25800   -0.05504    0.12414
 12 Pd   -0.31249   -0.13749   -0.12561
 13 Pd    0.20561    0.03834    0.14061
 14 Au    0.07085    0.10846    0.15267
 15 Pd    0.10951    0.20833    0.01250
 16 Pd    0.38947    0.12489    0.13819
 17 Pd   -0.19989   -0.11361    0.35791
 18 Pd   -0.04939   -0.04700    0.18468
 19 Au   -0.15639   -0.03260    0.68540
 20 Pd   -0.18535   -0.14628    0.05827
 21 Pd    0.16452    0.21815    0.04595
 22 Au    0.00323   -0.01293    0.05535
 23 Pd   -0.20083   -0.05491   -0.54242
 24 Pd    0.08387    0.16753    0.39125
 25 Pd    0.02692   -0.15370    0.34924
 26 Pd   -0.07009   -0.29563   -0.02519
 27 Pd    0.05656   -0.02294    0.05587
 28 Pd   -0.08613   -0.23185   -0.52397
 29 Pd    0.02513    0.12169   -0.35456
 30 Au    0.08485   -0.08223   -0.24722
 31 Pd   -0.13178   -0.08102   -0.09148
 32 Pd    0.02684   -0.03251    0.01134
 33 Pd   -0.07511   -0.18284    0.03690
 34 Pd    0.11961   -0.08999   -0.11003
 35 Au   -0.08751   -0.09282   -0.17531
 36 Pd    0.02090   -0.23172    0.10942
 37 Pd    0.26052    0.17391   -0.30722
 38 Pd   -0.24934    0.09388    0.12728
 39 Pd   -0.29655   -0.04161    0.11401
 40 Au   -0.08755    0.06547    0.63106
 41 Pd    0.08437   -0.27957    0.16813
 42 Pd    0.20901    0.03015    0.24419
 43 Pd    0.19655   -0.15647    0.13264
 44 Pd   -0.00158   -0.03686   -0.30132
 45 Pd   -0.07306    0.05337   -0.19214
 46 Pd    0.06812    0.28599   -0.41337

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286783   -0.004247   10.028810    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.054906    2.200461    9.988256    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591438    4.039892   10.830023    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.834462    1.830704   10.765640    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260655    3.668749   11.608179    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493107    1.487857   11.597998    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966307    3.332688   12.461594    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159305    1.105523   12.458972    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715638    2.974167   13.277622    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.860235    0.708267   13.276063    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383355    2.566291   14.099506    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.613906    0.360937   14.109347    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.044823    2.184896   14.903759    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301447    0.003834   14.930381    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.800006    1.843050   15.750974    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599058    4.051682   15.736957    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.524647    1.478253   16.568912    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.260897    3.653048   16.590884    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173540    1.094622   17.392948    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.958026    3.294708   17.443019    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.876793    0.718253   18.199694    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706966    2.953342   18.198461    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588429    0.365147   19.018788    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363210    2.559595   18.959011    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879646    4.414043   10.039125    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669136    6.580565   10.034924    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.171470    8.398577   10.816868    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388949    6.227200   10.824974    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862645    8.038514   11.586376    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.078585    5.875222   11.603317    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.572522    7.687034   12.433438    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755673    5.488511   12.449012    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283570    7.325565   13.278681    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.478189    5.111888   13.281237    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.985627    6.953377   14.085931    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.169728    4.754449   14.079402    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668535    6.572763   14.927261    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.897310    4.414681   14.885597    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.358359    6.238883   15.748434    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.148824    8.423978   15.747107    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.067317    5.869600   16.618199    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879696    8.033741   16.571906    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789752    5.499628   17.398899    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583693    7.679611   17.387744    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485542    5.126486   18.163734    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273580    7.334154   18.174652    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.980477    6.990975   18.971916    ( 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 18:14:44  -141.713204  -1.34
iter:   2 18:16:24  -158.695179  -1.38  -1.83
iter:   3 18:18:07  -137.875666  -1.75  -1.59
iter:   4 18:19:49  -135.124939  -2.48  -2.02
iter:   5 18:21:33  -134.657224  -2.81  -2.30
iter:   6 18:23:16  -134.373869  -3.38  -2.36
iter:   7 18:24:58  -134.293265  -3.33  -2.59
iter:   8 18:26:39  -134.260616c -3.77  -2.69
iter:   9 18:28:21  -134.249006c -3.64  -2.82
iter:  10 18:30:04  -134.244808c -4.38  -2.96
iter:  11 18:31:46  -134.242822c -4.60  -3.05
iter:  12 18:33:27  -134.242538c -4.49  -3.14
iter:  13 18:35:09  -134.244524c -4.94  -3.23
iter:  14 18:36:51  -134.240493c -5.29  -3.25
iter:  15 18:38:34  -134.239195c -5.09  -3.44
iter:  16 18:40:16  -134.239185c -5.38  -3.63
iter:  17 18:41:58  -134.238856c -5.56  -3.76
iter:  18 18:43:40  -134.238658c -6.05  -3.83
iter:  19 18:45:21  -134.238980c -6.26  -3.91
iter:  20 18:47:04  -134.238516c -6.31  -3.91
iter:  21 18:48:46  -134.238502c -6.62  -4.04c
iter:  22 18:50:28  -134.238507c -6.60  -4.22c
iter:  23 18:52:09  -134.238486c -7.06  -4.31c
iter:  24 18:53:51  -134.238499c -7.16  -4.38c
iter:  25 18:55:33  -134.238648c -7.12  -4.48c
iter:  26 18:57:15  -134.238545c -7.30  -4.40c
iter:  27 18:58:56  -134.238584c -7.52c -4.68c

Converged after 27 iterations.

Dipole moment: (-158.930712, -3.076383, 0.066890) |e|*Ang

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

Kinetic:       -229.626939
Potential:      +31.834313
External:        +0.000000
XC:             +68.214124
Entropy (-ST):   -2.590383
Local:           -3.364891
--------------------------
Free energy:   -135.533776
Extrapolated:  -134.238584

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47009    1.47811
  0   350     -0.44823    1.38952
  0   351     -0.43056    1.31211
  0   352     -0.39082    1.12359

  1   349     -0.40915    1.21256
  1   350     -0.39611    1.14952
  1   351     -0.37360    1.03807
  1   352     -0.36651    1.00265


Fermi level: -0.36598

No gap

Forces in eV/Ang:
  0 Pd    0.05749   -0.03119    0.09957
  1 Au    0.01180   -0.00229    0.04927
  2 Pd    0.03922    0.07472   -0.01443
  3 Au    0.03786   -0.07615   -0.16973
  4 Pd   -0.07720    0.04764   -0.22342
  5 Pd   -0.01784    0.04771   -0.18769
  6 Pd    0.00990   -0.06177   -0.07911
  7 Pd   -0.10220    0.09169   -0.03552
  8 Pd   -0.00076   -0.10538   -0.02978
  9 Au    0.13491    0.10127   -0.09290
 10 Pd   -0.03299   -0.00594   -0.00774
 11 Au   -0.00086   -0.00940   -0.08269
 12 Pd   -0.01533    0.09142    0.09611
 13 Pd   -0.00007   -0.06663    0.00202
 14 Au   -0.02639    0.02926    0.01689
 15 Pd    0.04485   -0.00609    0.00706
 16 Pd    0.05071   -0.07739   -0.03518
 17 Pd    0.13131    0.08581    0.04438
 18 Pd    0.03699   -0.01312    0.17254
 19 Au   -0.05222    0.01800    0.27230
 20 Pd   -0.06242   -0.00543    0.00989
 21 Pd    0.00331    0.07154    0.01411
 22 Au   -0.01025    0.03442   -0.01498
 23 Pd   -0.11421   -0.03334   -0.16947
 24 Pd    0.03252    0.04042    0.19606
 25 Pd    0.03946   -0.12542    0.10995
 26 Pd   -0.01150   -0.02775   -0.06232
 27 Pd    0.06711   -0.06966    0.01172
 28 Pd   -0.04266    0.01941   -0.24880
 29 Pd   -0.06132    0.05782   -0.22458
 30 Au   -0.07657   -0.00483    0.14491
 31 Pd   -0.02006    0.10096    0.01794
 32 Pd   -0.05261   -0.13894    0.05647
 33 Pd    0.02581    0.03687    0.02525
 34 Pd    0.01546   -0.03051    0.02305
 35 Au   -0.02495    0.07485    0.15066
 36 Pd    0.03574    0.00194   -0.03696
 37 Pd   -0.08382    0.01244    0.13494
 38 Pd    0.02669   -0.03004   -0.07493
 39 Pd    0.01075   -0.02407    0.02952
 40 Au   -0.08128   -0.28681    0.02347
 41 Pd    0.09374   -0.00791   -0.07224
 42 Pd    0.03996   -0.07858    0.14555
 43 Pd    0.03815   -0.01056    0.13267
 44 Pd    0.02461    0.01592   -0.07877
 45 Pd   -0.11113    0.05568    0.01178
 46 Pd    0.07207    0.21757   -0.06361

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294806   -0.008818   10.046564    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.051910    2.200567    9.991646    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596767    4.050606   10.830524    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.847559    1.821386   10.734414    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247327    3.675284   11.575407    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492535    1.498084   11.567340    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965951    3.332587   12.452950    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143239    1.117654   12.454939    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720761    2.970552   13.274115    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.868910    0.715136   13.264768    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379466    2.565838   14.099125    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.619158    0.358683   14.102143    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.036525    2.192855   14.912519    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.305705   -0.003251   14.933537    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.798355    1.848761   15.756139    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606635    4.055285   15.738051    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.538725    1.471691   16.567618    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.272279    3.660839   16.603559    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176890    1.092095   17.417186    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.948604    3.296161   17.489446    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.865564    0.714576   18.202073    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710772    2.966329   18.201083    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587284    0.368950   19.018164    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.345535    2.554512   18.927713    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885232    4.422300   10.070430    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674362    6.562542   10.055174    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.168656    8.389160   10.808974    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.398059    6.218486   10.827520    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855813    8.035998   11.546079    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071855    5.884585   11.569399    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.565226    7.684757   12.445447    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750566    5.498770   12.449236    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.277905    7.308458   13.285594    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479683    5.112455   13.284989    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.989938    6.947901   14.086374    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.164961    4.761375   14.093583    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673196    6.568185   14.925160    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.892802    4.419761   14.895182    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.356342    6.237278   15.742213    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.143942    8.420268   15.752965    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.055888    5.837038   16.634069    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892534    8.027004   16.566851    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.798815    5.490960   17.421181    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.592283    7.675115   17.406187    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488420    5.127604   18.148165    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.258920    7.341847   18.172059    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.990414    7.022642   18.955816    ( 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 19:01:26  -136.171812  -1.91
iter:   2 19:03:09  -138.275391  -2.05  -2.12
iter:   3 19:04:51  -136.688227  -2.36  -2.01
iter:   4 19:06:34  -134.451182  -3.11  -2.09
iter:   5 19:08:17  -134.372356  -3.46  -2.73
iter:   6 19:10:00  -134.350324c -4.07  -2.81
iter:   7 19:11:44  -134.346216c -4.30  -2.94
iter:   8 19:13:27  -134.336033c -4.22  -3.03
iter:   9 19:15:10  -134.335738c -4.68  -3.17
iter:  10 19:16:53  -134.335493c -5.12  -3.28
iter:  11 19:18:36  -134.334439c -5.20  -3.28
iter:  12 19:20:19  -134.333239c -5.28  -3.42
iter:  13 19:22:02  -134.333077c -5.21  -3.57
iter:  14 19:23:45  -134.332787c -5.79  -3.70
iter:  15 19:25:28  -134.332867c -6.11  -3.83
iter:  16 19:27:11  -134.332522c -5.87  -3.87
iter:  17 19:28:54  -134.332717c -6.22  -3.88
iter:  18 19:30:38  -134.332444c -6.45  -4.07c
iter:  19 19:32:22  -134.332434c -6.92  -4.22c
iter:  20 19:34:05  -134.332408c -6.84  -4.28c
iter:  21 19:35:48  -134.332421c -7.00  -4.41c
iter:  22 19:37:31  -134.332371c -7.32  -4.52c
iter:  23 19:39:15  -134.332459c -7.54c -4.51c

Converged after 23 iterations.

Dipole moment: (-158.756888, -2.567660, 0.065968) |e|*Ang

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

Kinetic:       -232.134508
Potential:      +33.808451
External:        +0.000000
XC:             +68.659515
Entropy (-ST):   -2.577636
Local:           -3.377099
--------------------------
Free energy:   -135.621277
Extrapolated:  -134.332459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47442    1.46221
  0   350     -0.45400    1.37824
  0   351     -0.43740    1.30497
  0   352     -0.39762    1.11559

  1   349     -0.41582    1.20419
  1   350     -0.40611    1.15725
  1   351     -0.38027    1.02934
  1   352     -0.37525    1.00427


Fermi level: -0.37440

No gap

Forces in eV/Ang:
  0 Pd    0.02222   -0.06623    0.04146
  1 Au    0.06052   -0.00845    0.03023
  2 Pd   -0.00990    0.00054   -0.01266
  3 Au   -0.03405   -0.02191   -0.10908
  4 Pd    0.02377    0.04927   -0.05544
  5 Pd   -0.02944   -0.01473   -0.09246
  6 Pd   -0.03948   -0.03492    0.03713
  7 Pd    0.01466    0.02800    0.05163
  8 Pd   -0.06005   -0.07351   -0.03887
  9 Au    0.02973    0.02350   -0.05030
 10 Pd   -0.00110    0.01924   -0.03338
 11 Au   -0.06991    0.01879   -0.09103
 12 Pd    0.05637    0.03226    0.07638
 13 Pd   -0.00140   -0.00856    0.01536
 14 Au   -0.03587    0.00264    0.01872
 15 Pd   -0.00015   -0.08116   -0.02557
 16 Pd   -0.04022   -0.07806   -0.12353
 17 Pd    0.06994   -0.00915   -0.02712
 18 Pd    0.02012    0.00902    0.07945
 19 Au    0.03322   -0.04521    0.18699
 20 Pd    0.00743    0.05426   -0.01729
 21 Pd   -0.05654   -0.01940   -0.01018
 22 Au   -0.01257    0.06619   -0.03457
 23 Pd   -0.04220    0.00599    0.00205
 24 Pd    0.02532   -0.02725    0.04408
 25 Pd    0.07107   -0.03969    0.00472
 26 Pd   -0.01745    0.05616   -0.00671
 27 Pd    0.00082    0.00290    0.00367
 28 Pd   -0.01473    0.04775   -0.11664
 29 Pd   -0.05463   -0.01506   -0.04402
 30 Au   -0.02778    0.04026    0.06752
 31 Pd   -0.02667    0.02915    0.13586
 32 Pd    0.03302    0.04506   -0.01658
 33 Pd    0.01049   -0.01043   -0.01427
 34 Pd   -0.04280    0.04080   -0.01134
 35 Au    0.03469   -0.03404   -0.07362
 36 Pd    0.00031    0.00764    0.03720
 37 Pd   -0.05028   -0.05518    0.11987
 38 Pd    0.03786   -0.00658   -0.01873
 39 Pd    0.10237   -0.01713   -0.03700
 40 Au    0.02148   -0.01283    0.05166
 41 Pd    0.02004   -0.01039   -0.11140
 42 Pd   -0.03492   -0.01365    0.05582
 43 Pd   -0.03151    0.00960    0.06284
 44 Pd    0.04928    0.03104    0.00951
 45 Pd   -0.01684   -0.00963    0.02842
 46 Pd    0.01068    0.09164   -0.03453

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300711   -0.019405   10.059857    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.057377    2.199616    9.995786    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597349    4.054693   10.829837    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.850358    1.815478   10.705959    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244787    3.684218   11.555489    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489020    1.501027   11.542314    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959983    3.330668   12.455525    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138727    1.125617   12.460658    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716325    2.963034   13.267854    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.872740    0.718418   13.254463    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378129    2.568364   14.094756    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.613500    0.360059   14.088768    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.039004    2.198510   14.924405    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.308469   -0.006264   14.937682    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.793625    1.851735   15.761445    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.609819    4.047221   15.735073    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.540794    1.460251   16.551832    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283518    3.661104   16.606695    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180211    1.092147   17.436719    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.948894    3.290311   17.534157    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.861624    0.719522   18.200961    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705707    2.969474   18.200897    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.585279    0.378852   19.013799    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.332864    2.553311   18.914033    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890999    4.422538   10.089063    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685672    6.550475   10.064818    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.164901    8.391403   10.805451    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401420    6.216012   10.829238    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851059    8.039747   11.513933    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062694    5.886424   11.550264    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.559953    7.688775   12.456177    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744383    5.505168   12.466713    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280787    7.308957   13.285596    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480942    5.109776   13.284531    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.986503    6.950947   14.084117    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.167429    4.758217   14.086711    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674837    6.565947   14.930355    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.886785    4.415344   14.911677    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.358785    6.236656   15.738817    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.153739    8.416508   15.750736    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.054543    5.825841   16.650886    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.899828    8.021312   16.551767    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.798608    5.486714   17.437432    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.592287    7.673765   17.421304    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.495871    5.131798   18.142243    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.251583    7.343351   18.173521    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.995438    7.046895   18.942955    ( 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 19:41:42  -134.899671  -2.30
iter:   2 19:43:25  -136.581136  -2.48  -2.37
iter:   3 19:45:08  -135.053496  -2.78  -2.13
iter:   4 19:46:51  -134.407038  -3.51  -2.36
iter:   5 19:48:34  -134.384691  -4.04  -3.00
iter:   6 19:50:16  -134.378165c -4.39  -3.13
iter:   7 19:51:58  -134.376913c -4.68  -3.27
iter:   8 19:53:41  -134.375718c -4.90  -3.37
iter:   9 19:55:23  -134.376881c -5.31  -3.47
iter:  10 19:57:06  -134.376118c -5.37  -3.51
iter:  11 19:58:50  -134.375304c -5.35  -3.50
iter:  12 20:00:33  -134.375193c -5.76  -3.86
iter:  13 20:02:16  -134.375031c -6.18  -3.86
iter:  14 20:03:59  -134.374856c -6.23  -3.98
iter:  15 20:05:43  -134.375057c -6.42  -4.12c
iter:  16 20:07:26  -134.374761c -6.55  -4.14c
iter:  17 20:09:10  -134.374865c -6.82  -4.24c
iter:  18 20:10:53  -134.374811c -6.94  -4.38c
iter:  19 20:12:37  -134.374804c -7.16  -4.48c
iter:  20 20:14:20  -134.374801c -7.25  -4.54c
iter:  21 20:16:04  -134.374833c -7.57c -4.70c

Converged after 21 iterations.

Dipole moment: (-158.229775, -1.742326, 0.065320) |e|*Ang

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

Kinetic:       -234.111753
Potential:      +35.387795
External:        +0.000000
XC:             +68.997700
Entropy (-ST):   -2.569017
Local:           -3.364066
--------------------------
Free energy:   -135.659341
Extrapolated:  -134.374833

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48180    1.45900
  0   350     -0.46013    1.36936
  0   351     -0.44613    1.30742
  0   352     -0.40604    1.11670

  1   349     -0.42477    1.20783
  1   350     -0.41490    1.16016
  1   351     -0.38831    1.02856
  1   352     -0.38298    1.00193


Fermi level: -0.38259

No gap

Forces in eV/Ang:
  0 Pd    0.00679   -0.04014    0.00430
  1 Au    0.03481   -0.01376    0.01436
  2 Pd   -0.02849   -0.04433    0.00543
  3 Au   -0.04064    0.01336   -0.05794
  4 Pd    0.04136   -0.01371   -0.00200
  5 Pd   -0.00158   -0.01956   -0.02746
  6 Pd   -0.00116   -0.02045    0.05200
  7 Pd    0.01791    0.01182    0.05347
  8 Pd   -0.06920   -0.02196   -0.03966
  9 Au   -0.00823    0.02566   -0.02293
 10 Pd    0.01147   -0.00755   -0.05422
 11 Au   -0.04975    0.02316   -0.08150
 12 Pd    0.04937   -0.02564    0.06529
 13 Pd    0.01148    0.02012    0.02490
 14 Au   -0.02082   -0.02582   -0.01802
 15 Pd   -0.01029   -0.05028   -0.00956
 16 Pd   -0.03449   -0.02729   -0.07292
 17 Pd    0.02131   -0.04882   -0.05242
 18 Pd   -0.01134   -0.00630    0.00228
 19 Au    0.00211    0.01314    0.10243
 20 Pd    0.03476    0.01511   -0.00521
 21 Pd   -0.01721   -0.02621   -0.00464
 22 Au   -0.01497    0.05705   -0.05112
 23 Pd   -0.01238    0.02525    0.02891
 24 Pd    0.02072   -0.02764   -0.00098
 25 Pd    0.04460    0.00819   -0.00142
 26 Pd   -0.00470    0.05175   -0.00698
 27 Pd   -0.03102    0.03883    0.00480
 28 Pd    0.01141   -0.00143   -0.03919
 29 Pd    0.00535   -0.01189    0.02531
 30 Au    0.00143    0.01826    0.02202
 31 Pd   -0.02823   -0.00036    0.09654
 32 Pd    0.01623    0.06183   -0.02465
 33 Pd   -0.01070    0.00085   -0.01443
 34 Pd   -0.03937    0.00329   -0.02070
 35 Au    0.03071    0.00467   -0.04958
 36 Pd   -0.00878   -0.00600    0.05459
 37 Pd   -0.03001   -0.02497    0.09224
 38 Pd    0.04953   -0.01037   -0.01085
 39 Pd    0.06155   -0.00539   -0.02045
 40 Au    0.03819    0.02438   -0.01011
 41 Pd   -0.00885    0.00841   -0.06229
 42 Pd   -0.02696    0.00866    0.00733
 43 Pd   -0.04567    0.01564    0.01522
 44 Pd    0.01929   -0.00239    0.02096
 45 Pd    0.03451   -0.00354    0.01816
 46 Pd   -0.00718    0.03253    0.01499

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305120   -0.029838   10.068283    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.063554    2.197192    9.999680    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594013    4.050953   10.830816    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.847935    1.814142   10.681538    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247788    3.685915   11.542682    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.487792    1.501094   11.524137    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957852    3.327518   12.463062    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136912    1.132199   12.470147    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705416    2.957526   13.259036    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.873436    0.724260   13.245672    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378857    2.567828   14.084787    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.605389    0.363638   14.070749    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.045457    2.197245   14.939683    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.312316   -0.005156   14.943742    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.788755    1.849744   15.761366    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610725    4.037921   15.732906    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.539273    1.451596   16.535615    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291901    3.654580   16.602287    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179881    1.090588   17.447626    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.947248    3.290923   17.573542    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.863586    0.722397   18.200365    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702523    2.969043   18.200680    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.582094    0.391541   19.004342    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.323516    2.555951   18.907781    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.897199    4.420054   10.100919    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.697121    6.544627   10.071858    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.162395    8.397993   10.801792    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.399234    6.219848   10.831091    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850063    8.039669   11.489786    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059694    5.887039   11.541748    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.557468    7.692276   12.464548    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.736853    5.508709   12.487098    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283223    7.315758   13.282957    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479719    5.108871   13.282860    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.980245    6.951157   14.080009    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.172000    4.759150   14.079059    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674816    6.563018   14.940436    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879923    4.411360   14.932394    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366548    6.234707   15.735194    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164931    8.413781   15.748134    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.057968    5.820577   16.658368    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903084    8.019192   16.536817    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.796337    5.485318   17.447954    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586967    7.674727   17.431822    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.501652    5.132765   18.140380    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.252111    7.344758   18.175984    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.997729    7.065601   18.937799    ( 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 20:18:30  -134.637631  -2.44
iter:   2 20:20:12  -134.623718  -2.93  -2.57
iter:   3 20:21:54  -134.778072c -3.36  -2.63
iter:   4 20:23:35  -134.413337  -3.77  -2.44
iter:   5 20:25:16  -134.401016  -4.50  -3.06
iter:   6 20:26:57  -134.398136c -4.51  -3.23
iter:   7 20:28:38  -134.396760c -4.87  -3.35
iter:   8 20:30:20  -134.396483c -5.08  -3.46
iter:   9 20:32:01  -134.396130c -5.45  -3.58
iter:  10 20:33:43  -134.395791c -5.36  -3.70
iter:  11 20:35:24  -134.397268c -5.69  -3.84
iter:  12 20:37:05  -134.395858c -5.97  -3.68
iter:  13 20:38:46  -134.395691c -6.35  -3.86
iter:  14 20:40:27  -134.395720c -6.37  -4.00c
iter:  15 20:42:10  -134.395632c -6.38  -4.17c
iter:  16 20:43:52  -134.395600c -6.81  -4.40c
iter:  17 20:45:32  -134.395703c -7.03  -4.48c
iter:  18 20:47:14  -134.395585c -7.22  -4.43c
iter:  19 20:48:56  -134.395603c -7.43c -4.43c

Converged after 19 iterations.

Dipole moment: (-157.776024, -1.155579, 0.065322) |e|*Ang

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

Kinetic:       -235.386406
Potential:      +36.414082
External:        +0.000000
XC:             +69.216589
Entropy (-ST):   -2.563995
Local:           -3.357871
--------------------------
Free energy:   -135.677600
Extrapolated:  -134.395603

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48883    1.46188
  0   350     -0.46564    1.36596
  0   351     -0.45395    1.31429
  0   352     -0.41405    1.12515

  1   349     -0.43269    1.21557
  1   350     -0.42125    1.16041
  1   351     -0.39556    1.03334
  1   352     -0.38873    0.99919


Fermi level: -0.38889

No gap

Forces in eV/Ang:
  0 Pd   -0.00425   -0.00100   -0.01249
  1 Au   -0.00408   -0.01003    0.00217
  2 Pd   -0.01099   -0.03116    0.02123
  3 Au   -0.00085   -0.00451   -0.00922
  4 Pd    0.02113   -0.01344    0.01861
  5 Pd    0.00194   -0.02347   -0.00770
  6 Pd    0.01146    0.00635    0.03670
  7 Pd    0.01141   -0.00846    0.01882
  8 Pd   -0.03179    0.02495   -0.02384
  9 Au   -0.01756   -0.00977   -0.02608
 10 Pd    0.00295    0.00646   -0.04503
 11 Au   -0.00618   -0.00694   -0.04336
 12 Pd    0.01719   -0.01625    0.04923
 13 Pd   -0.00303   -0.00082    0.01733
 14 Au   -0.00284   -0.00461    0.00022
 15 Pd   -0.00268   -0.01435   -0.00857
 16 Pd   -0.01960    0.01501   -0.03558
 17 Pd   -0.01321   -0.04099   -0.04561
 18 Pd   -0.01555   -0.00851   -0.01422
 19 Au   -0.02085    0.02001    0.03919
 20 Pd    0.01131    0.01666   -0.00647
 21 Pd   -0.00670   -0.00120   -0.01667
 22 Au   -0.00520    0.02455   -0.03143
 23 Pd    0.01897    0.03211    0.00992
 24 Pd    0.01289    0.00435   -0.00505
 25 Pd    0.00532    0.00914    0.00812
 26 Pd    0.01518    0.01313   -0.00211
 27 Pd   -0.01391    0.00903    0.01804
 28 Pd    0.01511   -0.01680   -0.00268
 29 Pd    0.02162   -0.00062    0.03329
 30 Au    0.00469   -0.00507    0.01929
 31 Pd   -0.00353   -0.01017    0.02871
 32 Pd   -0.00294    0.04310   -0.01795
 33 Pd   -0.01133   -0.00528   -0.00460
 34 Pd   -0.01225    0.01261   -0.02493
 35 Au   -0.01125   -0.00671   -0.02117
 36 Pd    0.00811    0.00464    0.03124
 37 Pd   -0.00306   -0.01741    0.06103
 38 Pd    0.01932   -0.00674    0.01070
 39 Pd    0.00736   -0.00990   -0.00031
 40 Au    0.01514    0.03361   -0.01470
 41 Pd   -0.01564    0.01294   -0.02099
 42 Pd   -0.00273    0.01672    0.00690
 43 Pd   -0.00737   -0.00512   -0.01252
 44 Pd    0.00649   -0.01028   -0.00770
 45 Pd    0.03408   -0.00618   -0.00603
 46 Pd   -0.00393   -0.01181    0.02550

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306498   -0.033675   10.070440    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.064992    2.195066   10.001612    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591952    4.046457   10.833974    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.847822    1.812111   10.670510    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250774    3.685549   11.538931    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.487340    1.498347   11.515040    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958483    3.327163   12.469887    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137005    1.133903   12.475431    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697854    2.958494   13.252712    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.872248    0.725161   13.238230    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379114    2.568840   14.075458    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.602072    0.363544   14.058422    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049554    2.195711   14.952153    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.313086   -0.005728   14.948113    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.786579    1.849100   15.762024    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.611166    4.032869   15.730917    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.536673    1.450138   16.524917    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293872    3.647677   16.595302    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178106    1.088903   17.451175    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.943510    3.293508   17.594690    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.864870    0.725899   18.199256    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700363    2.969569   18.198301    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.580330    0.399261   18.997057    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.322056    2.560873   18.905235    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.901305    4.420407   10.106118    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701943    6.542568   10.076393    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.163549    8.401437   10.799875    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.397475    6.221367   10.834386    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851264    8.037671   11.478902    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060836    5.887667   11.541193    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.556568    7.692713   12.471244    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.733817    5.509333   12.497847    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283315    7.322736   13.280108    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.478068    5.107846   13.281925    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976784    6.953109   14.075349    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.171516    4.758567   14.074478    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676376    6.562755   14.947611    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876780    4.407586   14.948519    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371543    6.233033   15.735093    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169602    8.411182   15.747470    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.060295    5.821266   16.659884    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.902915    8.019917   16.528359    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.795679    5.486492   17.453984    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584923    7.673992   17.434833    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.504832    5.132008   18.137698    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.255723    7.344712   18.175880    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.998664    7.072104   18.938549    ( 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 20:51:24  -134.437660  -2.93
iter:   2 20:53:06  -134.549080  -3.58  -2.97
iter:   3 20:54:47  -134.458724c -3.88  -2.65
iter:   4 20:56:31  -134.402444c -4.51  -2.86
iter:   5 20:58:14  -134.401454c -5.05  -3.44
iter:   6 20:59:58  -134.400914c -5.07  -3.51
iter:   7 21:01:41  -134.400577c -5.36  -3.68
iter:   8 21:03:25  -134.400516c -5.73  -3.81
iter:   9 21:05:08  -134.402197c -5.83  -3.92
iter:  10 21:06:50  -134.400376c -5.94  -3.66
iter:  11 21:08:31  -134.400315c -6.29  -4.02c
iter:  12 21:10:11  -134.400358c -6.56  -4.19c
iter:  13 21:11:53  -134.400275c -6.89  -4.29c
iter:  14 21:13:35  -134.400273c -6.99  -4.36c
iter:  15 21:15:18  -134.400477c -6.88  -4.49c
iter:  16 21:17:00  -134.400229c -7.24  -4.27c
iter:  17 21:18:42  -134.400255c -7.63c -4.60c

Converged after 17 iterations.

Dipole moment: (-157.576197, -0.890279, 0.066139) |e|*Ang

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

Kinetic:       -235.665389
Potential:      +36.635418
External:        +0.000000
XC:             +69.272467
Entropy (-ST):   -2.562115
Local:           -3.361692
--------------------------
Free energy:   -135.681312
Extrapolated:  -134.400255

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49191    1.46430
  0   350     -0.46805    1.36572
  0   351     -0.45775    1.32029
  0   352     -0.41745    1.12971

  1   349     -0.43560    1.21764
  1   350     -0.42379    1.16077
  1   351     -0.39860    1.03619
  1   352     -0.39141    1.00025


Fermi level: -0.39136

No gap

Forces in eV/Ang:
  0 Pd   -0.00999    0.00863   -0.00676
  1 Au   -0.00877    0.00335    0.00532
  2 Pd    0.00695   -0.01156    0.01148
  3 Au    0.00572   -0.00501    0.00434
  4 Pd    0.00683   -0.01089    0.01816
  5 Pd    0.00724   -0.01882    0.00602
  6 Pd    0.00728    0.00861    0.01321
  7 Pd    0.00567   -0.01098   -0.00392
  8 Pd   -0.00481    0.01305    0.01453
  9 Au   -0.00513    0.00170    0.00978
 10 Pd   -0.01035   -0.00872   -0.02221
 11 Au   -0.00523    0.01240   -0.00197
 12 Pd   -0.00247   -0.01543    0.00236
 13 Pd   -0.00511    0.00145    0.00822
 14 Au    0.00777   -0.00965   -0.02414
 15 Pd   -0.00075    0.01516   -0.01348
 16 Pd   -0.00338    0.02328   -0.00222
 17 Pd   -0.02063   -0.00664   -0.02935
 18 Pd   -0.01426   -0.01050   -0.01319
 19 Au   -0.03031    0.02434    0.00769
 20 Pd   -0.00448    0.00635   -0.00211
 21 Pd    0.00408    0.01571   -0.01174
 22 Au    0.00546    0.00448   -0.02658
 23 Pd    0.02319    0.02324   -0.00866
 24 Pd   -0.00086    0.00415    0.00119
 25 Pd   -0.00598    0.00493    0.01254
 26 Pd    0.01316   -0.01502   -0.01425
 27 Pd    0.00156   -0.00494    0.01715
 28 Pd    0.01436   -0.01746    0.01349
 29 Pd    0.01480    0.00236    0.02969
 30 Au    0.01694   -0.01826   -0.01145
 31 Pd    0.00772   -0.01000    0.00024
 32 Pd   -0.01247    0.00031    0.00247
 33 Pd   -0.00773    0.00635    0.00871
 34 Pd    0.00365   -0.00835   -0.00402
 35 Au   -0.00783    0.00690    0.00642
 36 Pd    0.00206   -0.00678    0.01290
 37 Pd    0.00333    0.01219    0.01452
 38 Pd    0.00138   -0.00903    0.00430
 39 Pd   -0.01755    0.00255   -0.00417
 40 Au    0.00047    0.00994   -0.01754
 41 Pd   -0.01235    0.01011    0.01409
 42 Pd    0.00583    0.01726    0.00416
 43 Pd    0.01084   -0.00548   -0.01533
 44 Pd    0.00114   -0.00890   -0.01456
 45 Pd    0.01671   -0.00522   -0.00628
 46 Pd    0.00135   -0.02131    0.01370

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    35.565    35.564   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    171.333   171.333   1.2% |
Hamiltonian:                                24.498     0.145   0.0% |
 Atomic:                                     2.735     1.359   0.0% |
  XC Correction:                             1.377     1.377   0.0% |
 Calculate atomic Hamiltonians:             14.559    14.559   0.1% |
 Communicate:                                0.028     0.028   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.086     0.086   0.0% |
 XC 3D grid:                                 6.942     6.942   0.0% |
LCAO initialization:                       139.281     0.419   0.0% |
 LCAO eigensolver:                           8.651     0.003   0.0% |
  Calculate projections:                     0.101     0.101   0.0% |
  DenseAtomicCorrection:                     0.083     0.083   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           1.154     1.154   0.0% |
  Potential matrix:                          7.257     7.257   0.0% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                             128.331   128.331   0.9% |
 Set positions (LCAO WFS):                   1.880     0.438   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.964     0.964   0.0% |
  ST tci:                                    0.382     0.382   0.0% |
  mktci:                                     0.092     0.092   0.0% |
PWDescriptor:                                0.621     0.621   0.0% |
Redistribute:                                0.056     0.056   0.0% |
SCF-cycle:                               14207.188   358.474   2.4% ||
 Davidson:                               12287.742  2515.421  17.2% |------|
  Apply H:                                1050.209  1033.587   7.1% |--|
   HMM T:                                   16.622    16.622   0.1% |
  Subspace diag:                          2039.403     0.046   0.0% |
   calc_h_matrix:                         1427.373   374.299   2.6% ||
    Apply H:                              1053.075  1034.955   7.1% |--|
     HMM T:                                 18.120    18.120   0.1% |
   diagonalize:                             32.143    32.143   0.2% |
   rotate_psi:                             579.841   579.841   4.0% |-|
  calc. matrices:                         4501.064  2354.288  16.1% |-----|
   Apply H:                               2146.776  2111.484  14.4% |-----|
    HMM T:                                  35.292    35.292   0.2% |
  diagonalize:                            1051.635  1051.635   7.2% |--|
  rotate_psi:                             1130.011  1130.011   7.7% |--|
 Density:                                  948.350     0.010   0.0% |
  Atomic density matrices:                   2.132     2.132   0.0% |
  Mix:                                     376.425   376.425   2.6% ||
  Multipole moments:                         0.171     0.171   0.0% |
  Pseudo density:                          569.612   569.603   3.9% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              565.290     3.098   0.0% |
  Atomic:                                   70.268    38.042   0.3% |
   XC Correction:                           32.226    32.226   0.2% |
  Calculate atomic Hamiltonians:           338.071   338.071   2.3% ||
  Communicate:                               0.881     0.881   0.0% |
  Poisson:                                   1.915     1.915   0.0% |
  XC 3D grid:                              151.058   151.058   1.0% |
 Orthonormalize:                            47.331     0.003   0.0% |
  calc_s_matrix:                             8.037     8.037   0.1% |
  inverse-cholesky:                          0.732     0.732   0.0% |
  projections:                              25.880    25.880   0.2% |
  rotate_psi_s:                             12.680    12.680   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      62.492    62.492   0.4% |
-------------------------------------------------------------------
Total:                                             14641.036 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 21:19:11 2023
