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

User:   lacmarco@node027.cluster
Date:   Wed Mar 22 21:18:25 2023
Arch:   x86_64
Pid:    60670
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 ...

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

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

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: 225.20 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

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

Positions:
   0 Au     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 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 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 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     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 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     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 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 Au     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 21:21:52  -177.077277
iter:   2 21:23:13  -164.313536  -1.25  -1.19
iter:   3 21:24:32  -164.241917  -1.58  -1.26
iter:   4 21:25:39  -177.506510  -1.08  -1.28
iter:   5 21:26:43  -153.118533  -0.75  -1.27
iter:   6 21:27:46  -145.391087  -1.55  -1.61
iter:   7 21:28:46  -138.383299  -1.77  -1.75
iter:   8 21:29:49  -136.507092  -2.04  -1.82
iter:   9 21:30:47  -136.023206  -2.16  -1.94
iter:  10 21:31:48  -136.165587  -2.80  -2.07
iter:  11 21:32:46  -135.761368  -3.10  -2.09
iter:  12 21:33:48  -135.603883  -3.33  -2.16
iter:  13 21:34:51  -135.404921  -2.73  -2.24
iter:  14 21:35:53  -135.341223c -3.24  -2.43
iter:  15 21:36:54  -135.319300c -3.94  -2.62
iter:  16 21:37:58  -135.289194c -3.65  -2.71
iter:  17 21:39:01  -135.302680c -3.90  -2.84
iter:  18 21:40:16  -135.272118c -4.33  -2.87
iter:  19 21:41:38  -135.270948c -4.90  -3.12
iter:  20 21:42:38  -135.269068c -4.73  -3.21
iter:  21 21:43:40  -135.269648c -5.01  -3.34
iter:  22 21:44:43  -135.269168c -5.47  -3.45
iter:  23 21:45:43  -135.269492c -5.85  -3.53
iter:  24 21:46:44  -135.268905c -6.01  -3.53
iter:  25 21:47:44  -135.268813c -5.78  -3.61
iter:  26 21:48:45  -135.268299c -5.90  -3.77
iter:  27 21:49:48  -135.268469c -6.29  -3.92
iter:  28 21:50:50  -135.268250c -6.67  -3.99
iter:  29 21:51:54  -135.268355c -6.61  -4.08c
iter:  30 21:52:55  -135.268191c -6.71  -4.07c
iter:  31 21:53:54  -135.268208c -6.95  -4.21c
iter:  32 21:54:58  -135.268111c -7.20  -4.36c
iter:  33 21:55:56  -135.268171c -7.56c -4.43c

Converged after 33 iterations.

Dipole moment: (-157.223002, 0.179880, 0.113707) |e|*Ang

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

Kinetic:       -238.393163
Potential:      +36.519393
External:        +0.000000
XC:             +71.223636
Entropy (-ST):   -2.608455
Local:           -3.313808
--------------------------
Free energy:   -136.572398
Extrapolated:  -135.268171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51037    1.45283
  0   350     -0.49129    1.37384
  0   351     -0.46744    1.26696
  0   352     -0.42442    1.05846

  1   349     -0.45638    1.21493
  1   350     -0.44246    1.14763
  1   351     -0.40354    0.95416
  1   352     -0.38483    0.86146


Fermi level: -0.41272

No gap

Forces in eV/Ang:
  0 Au   -0.29327   -0.09566   -0.11423
  1 Au   -0.06244    0.18260   -0.14820
  2 Pd    0.12310    0.00076    0.20685
  3 Pd    0.27771   -0.06875    0.17130
  4 Pd   -0.18853    0.17261   -0.10479
  5 Pd   -0.17121    0.08971   -0.10581
  6 Pd   -0.04990    0.08960   -0.05450
  7 Pd   -0.23958    0.07367    0.19060
  8 Pd    0.17717   -0.12892   -0.07659
  9 Pd    0.25518   -0.09236    0.07396
 10 Pd   -0.18364    0.02179   -0.03615
 11 Pd   -0.01436    0.00460    0.12358
 12 Au   -0.15403   -0.17023    0.01093
 13 Pd   -0.12674   -0.12836   -0.08664
 14 Pd    0.11689   -0.21601   -0.13905
 15 Pd    0.12365    0.03342   -0.32563
 16 Pd    0.28164   -0.06845   -0.21428
 17 Pd    0.13697    0.00887    0.18933
 18 Pd   -0.03785    0.13379    0.21929
 19 Pd   -0.07413   -0.03126    0.23062
 20 Pd   -0.15428   -0.02509   -0.09619
 21 Au   -0.26389    0.17389    0.35012
 22 Au    0.02418   -0.16407    0.05237
 23 Pd   -0.03495   -0.13931   -0.44651
 24 Au    0.08143    0.10588   -0.05979
 25 Pd    0.03763    0.00107    0.36300
 26 Au    0.40507   -0.31243   -0.25382
 27 Pd   -0.06405   -0.23581    0.17267
 28 Pd    0.07566    0.00763   -0.12000
 29 Pd   -0.09696    0.03230   -0.09198
 30 Pd   -0.16225   -0.06241    0.13437
 31 Pd    0.08267    0.18378   -0.05401
 32 Pd    0.00297   -0.14840    0.20918
 33 Pd    0.06219   -0.03530    0.01192
 34 Pd   -0.02613    0.17179   -0.01891
 35 Pd   -0.23210    0.17465   -0.01022
 36 Pd    0.08082    0.15176   -0.08916
 37 Au    0.11306    0.19523   -0.00774
 38 Pd   -0.00207    0.00427   -0.26478
 39 Pd    0.08377   -0.05465   -0.16717
 40 Pd    0.01459   -0.09558    0.19500
 41 Pd    0.00546   -0.18115   -0.09667
 42 Pd   -0.18440    0.14252    0.20641
 43 Pd   -0.04191    0.03306    0.08429
 44 Au    0.12320    0.07247    0.25635
 45 Au    0.08072    0.00731    0.23923
 46 Pd    0.09773    0.18113   -0.50836

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.251559   -0.009566    9.988577    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.069828    2.216905    9.985180    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600417    4.030925   10.840071    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.820691    1.825329   10.836517    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262032    3.681669   11.628294    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468578    1.474735   11.628193    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968675    3.306927   12.452710    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154521    1.106690   12.477220    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708230    2.918634   13.269887    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920845    0.723646   13.284943    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364929    2.567265   14.093318    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586670    0.366900   14.109291    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.060669    2.181622   14.917412    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268212   -0.012836   14.907656    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804609    1.810603   15.721802    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600472    4.034192   15.703144    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513864    1.458919   16.533665    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294583    3.665295   16.574026    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.174694    1.112701   17.396409    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966253    3.294842   17.397542    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879899    0.730373   18.184247    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.664124    2.948916   18.228878    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.590525    0.350034   19.018490    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379798    2.551155   18.968602    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.879402    4.407878    9.994021    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670207    6.596042   10.036300    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.218986    8.396897   10.794004    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376888    6.205913   10.836654    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.878824    8.062461   11.626773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066376    5.866283   11.629575    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.547812    7.689016   12.471596    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.777118    5.514990   12.452759    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281183    7.313977   13.298464    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491919    5.126642   13.278739    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971052    6.979555   14.095042    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.155269    4.781196   14.095911    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674527    6.611111   14.907404    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.882565    4.416813   14.915545    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383086    6.229921   15.709228    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.186856    8.422674   15.718989    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.077531    5.853496   16.574593    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871804    8.043583   16.545426    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.750411    5.510865   17.395121    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.559846    7.698564   17.382908    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.498019    5.137419   18.219502    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.288958    7.329548   18.217790    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.983438    6.980489   18.962417    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:58:06  -137.885152  -1.64
iter:   2 21:59:36  -139.380149  -2.07  -2.06
iter:   3 22:00:42  -137.665904  -2.30  -1.95
iter:   4 22:01:46  -135.878571  -2.82  -2.07
iter:   5 22:02:55  -135.591743  -3.31  -2.42
iter:   6 22:04:00  -135.518435  -3.55  -2.63
iter:   7 22:05:07  -135.501099c -3.67  -2.80
iter:   8 22:06:12  -135.493573c -4.09  -2.93
iter:   9 22:07:14  -135.489530c -4.50  -3.06
iter:  10 22:08:18  -135.488296c -4.80  -3.17
iter:  11 22:09:24  -135.490553c -4.96  -3.25
iter:  12 22:10:35  -135.487393c -4.87  -3.22
iter:  13 22:11:48  -135.487235c -5.28  -3.41
iter:  14 22:12:53  -135.487603c -5.40  -3.55
iter:  15 22:13:57  -135.487000c -5.54  -3.68
iter:  16 22:15:03  -135.486798c -5.80  -3.77
iter:  17 22:16:10  -135.486418c -5.96  -3.86
iter:  18 22:17:17  -135.486631c -6.11  -3.95
iter:  19 22:18:25  -135.486206c -6.39  -3.85
iter:  20 22:19:31  -135.486157c -6.68  -4.05c
iter:  21 22:20:37  -135.486033c -6.90  -4.17c
iter:  22 22:21:57  -135.486064c -6.90  -4.27c
iter:  23 22:23:04  -135.486038c -7.04  -4.35c
iter:  24 22:24:07  -135.486101c -7.25  -4.49c
iter:  25 22:25:13  -135.486079c -7.22  -4.47c
iter:  26 22:26:19  -135.486121c -7.54c -4.44c

Converged after 26 iterations.

Dipole moment: (-160.548231, 1.213896, 0.098483) |e|*Ang

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

Kinetic:       -245.778150
Potential:      +42.820698
External:        +0.000000
XC:             +72.106613
Entropy (-ST):   -2.602528
Local:           -3.334018
--------------------------
Free energy:   -136.787385
Extrapolated:  -135.486121

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51771    1.44301
  0   350     -0.49616    1.35243
  0   351     -0.47799    1.27047
  0   352     -0.43640    1.06932

  1   349     -0.46495    1.20904
  1   350     -0.45140    1.14343
  1   351     -0.41407    0.95782
  1   352     -0.39599    0.86813


Fermi level: -0.42252

No gap

Forces in eV/Ang:
  0 Au   -0.01550   -0.03292    0.09013
  1 Au   -0.01743   -0.04503    0.06758
  2 Pd    0.00772   -0.00164    0.08844
  3 Pd    0.02888    0.00030    0.06637
  4 Pd   -0.02904    0.01211   -0.07041
  5 Pd   -0.01349   -0.01767   -0.09738
  6 Pd   -0.03513    0.03671    0.01732
  7 Pd   -0.03508   -0.04191   -0.12462
  8 Pd   -0.02620    0.00509   -0.00426
  9 Pd    0.00148   -0.00949   -0.09101
 10 Pd   -0.01623    0.02489   -0.03154
 11 Pd    0.03244   -0.01963    0.02394
 12 Au   -0.00128    0.05087    0.02632
 13 Pd   -0.00949   -0.06583    0.00752
 14 Pd    0.06433    0.03087    0.04006
 15 Pd    0.03080    0.01799    0.05277
 16 Pd    0.01785    0.00928   -0.03411
 17 Pd    0.07598    0.08660    0.06346
 18 Pd    0.05485   -0.03888    0.11236
 19 Pd   -0.00153   -0.03932    0.06377
 20 Pd   -0.05278    0.03965   -0.10746
 21 Au   -0.09296    0.06887    0.06687
 22 Au   -0.00747    0.00435   -0.07447
 23 Pd   -0.11251   -0.11121   -0.30595
 24 Au    0.09249    0.01789    0.00574
 25 Pd    0.04075   -0.02757    0.19765
 26 Au   -0.01539   -0.00387   -0.11405
 27 Pd   -0.03076    0.00026    0.11553
 28 Pd    0.07635    0.01109   -0.07923
 29 Pd   -0.00690   -0.04084   -0.03652
 30 Pd   -0.01314    0.06210    0.04631
 31 Pd   -0.03698    0.01985    0.03596
 32 Pd   -0.00598    0.07625   -0.05998
 33 Pd   -0.03942    0.00101    0.00263
 34 Pd    0.00964   -0.00371   -0.04282
 35 Pd    0.01528   -0.03354    0.04215
 36 Pd    0.02576    0.02698    0.02324
 37 Au   -0.02795   -0.01499    0.00329
 38 Pd   -0.01029    0.01000    0.10351
 39 Pd   -0.03534   -0.06616    0.01463
 40 Pd   -0.07665   -0.10713    0.04806
 41 Pd    0.05096   -0.02929   -0.08826
 42 Pd    0.05169   -0.02202    0.09184
 43 Pd    0.06567   -0.03792    0.05384
 44 Au    0.01400    0.03573    0.02991
 45 Au   -0.03969    0.01624    0.04748
 46 Pd    0.04821    0.14281   -0.27168

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.243943   -0.015414    9.997218    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.066502    2.215047    9.990433    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603760    4.030742   10.854799    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.829617    1.824018   10.847883    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254834    3.686513   11.617743    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463596    1.474360   11.614367    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963457    3.313114   12.453733    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145593    1.103074   12.465913    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708539    2.916723   13.267873    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.926024    0.720690   13.275406    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.359371    2.570696   14.088802    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590305    0.364621   14.114602    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.057497    2.184427   14.920803    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264585   -0.023296   14.906866    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.814664    1.810096   15.723913    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606611    4.037018   15.703133    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521536    1.458698   16.525349    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306437    3.675921   16.585394    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180572    1.110630   17.414267    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.964615    3.289484   17.409757    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870506    0.734666   18.169393    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.647734    2.960635   18.243808    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.590097    0.347345   19.010528    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365534    2.535003   18.922927    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.892160    4.412112    9.993543    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675862    6.592735   10.067267    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.225065    8.390309   10.775266    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.371921    6.201324   10.853980    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.889522    8.063949   11.614860    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.063644    5.861986   11.623365    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543048    7.695289   12.479818    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.774274    5.520987   12.456041    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280520    7.320273   13.295322    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488378    5.126072   13.279290    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971703    6.982473   14.089503    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.152567    4.780569   14.100799    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.679220    6.617341   14.908462    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.881406    4.418829   14.915791    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381803    6.231213   15.716534    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.184232    8.413618   15.717479    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.068566    5.838693   16.584214    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878061    8.036499   16.532879    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.753037    5.510999   17.410250    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.566951    7.694635   17.391058    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.502123    5.143151   18.228133    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.285748    7.331651   18.228207    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.991171    7.001274   18.919666    ( 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 22:28:01  -135.911187  -2.22
iter:   2 22:29:07  -135.732266  -2.81  -2.48
iter:   3 22:30:14  -136.049713c -3.16  -2.61
iter:   4 22:31:27  -135.568890  -3.59  -2.38
iter:   5 22:32:37  -135.554206  -4.13  -2.96
iter:   6 22:33:42  -135.550919c -4.31  -3.14
iter:   7 22:34:46  -135.550195c -4.59  -3.24
iter:   8 22:35:52  -135.549696c -4.91  -3.37
iter:   9 22:37:02  -135.549293c -5.17  -3.48
iter:  10 22:38:07  -135.550711c -5.16  -3.59
iter:  11 22:39:22  -135.548693c -5.51  -3.54
iter:  12 22:40:57  -135.548540c -5.91  -3.75
iter:  13 22:42:32  -135.548582c -5.97  -3.85
iter:  14 22:44:06  -135.548398c -6.07  -3.96
iter:  15 22:45:24  -135.548399c -6.25  -4.16c
iter:  16 22:46:52  -135.548491c -6.55  -4.27c
iter:  17 22:48:13  -135.548358c -6.83  -4.16c
iter:  18 22:50:12  -135.548333c -6.99  -4.39c
iter:  19 22:51:49  -135.548341c -7.14  -4.47c
iter:  20 22:53:33  -135.548316c -7.35  -4.56c
iter:  21 22:55:21  -135.548326c -7.62c -4.64c

Converged after 21 iterations.

Dipole moment: (-159.415821, 2.047629, 0.087449) |e|*Ang

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

Kinetic:       -245.083715
Potential:      +42.181501
External:        +0.000000
XC:             +71.962783
Entropy (-ST):   -2.589127
Local:           -3.314331
--------------------------
Free energy:   -136.842889
Extrapolated:  -135.548326

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.52388    1.43892
  0   350     -0.49870    1.33192
  0   351     -0.48504    1.26987
  0   352     -0.44412    1.07196

  1   349     -0.46938    1.19584
  1   350     -0.45681    1.13472
  1   351     -0.42113    0.95721
  1   352     -0.40573    0.88075


Fermi level: -0.42970

No gap

Forces in eV/Ang:
  0 Au    0.02011   -0.03047    0.03756
  1 Au    0.02990   -0.02681    0.05768
  2 Pd   -0.01690   -0.01730    0.02156
  3 Pd   -0.04580    0.01600   -0.01205
  4 Pd    0.01418   -0.02913   -0.02305
  5 Pd    0.01426   -0.01049   -0.04647
  6 Pd   -0.02779    0.00179    0.01489
  7 Pd    0.01472    0.00579   -0.02661
  8 Pd   -0.04730    0.01854    0.05251
  9 Pd   -0.05021    0.01159   -0.03420
 10 Pd    0.04848   -0.00096   -0.02815
 11 Pd    0.00785    0.01200   -0.03638
 12 Au    0.00766   -0.03149    0.00943
 13 Pd    0.06119    0.04387    0.03050
 14 Pd    0.00102    0.04526    0.01611
 15 Pd   -0.00263    0.01255    0.09125
 16 Pd   -0.01515    0.00060   -0.05355
 17 Pd    0.03097    0.02882   -0.00847
 18 Pd    0.03739   -0.04847    0.00225
 19 Pd    0.00157   -0.00443    0.01661
 20 Pd    0.01378    0.03946   -0.06625
 21 Au   -0.02923    0.01483    0.02925
 22 Au   -0.02186    0.04495   -0.09144
 23 Pd   -0.09792   -0.04758   -0.12779
 24 Au    0.04649   -0.03779    0.01922
 25 Pd    0.03837   -0.02536    0.06143
 26 Au   -0.02072    0.00844   -0.07254
 27 Pd    0.00733    0.04480    0.05580
 28 Pd   -0.00308    0.01353   -0.04842
 29 Pd    0.00608   -0.01035   -0.02079
 30 Pd    0.01021    0.04752    0.06091
 31 Pd   -0.05418   -0.01973    0.08831
 32 Pd    0.00814    0.04132   -0.04769
 33 Pd   -0.02203    0.03259    0.06161
 34 Pd   -0.00973   -0.03965   -0.03184
 35 Pd    0.00278   -0.00640    0.00315
 36 Pd   -0.00804   -0.06456    0.04690
 37 Au   -0.00068   -0.01307    0.06164
 38 Pd    0.00517   -0.00272    0.06450
 39 Pd   -0.01602   -0.01860   -0.00200
 40 Pd   -0.01922   -0.04857   -0.01210
 41 Pd    0.03856    0.00810   -0.10532
 42 Pd    0.05595   -0.03952    0.00470
 43 Pd    0.02372   -0.00009    0.04375
 44 Au   -0.01443   -0.01877    0.02885
 45 Au   -0.01787    0.01207    0.03883
 46 Pd    0.00121    0.08560   -0.10716

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.240864   -0.023205   10.004307    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.069255    2.212653    9.999112    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603793    4.028024   10.865468    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.828950    1.825189   10.851840    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252315    3.685771   11.609482    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462016    1.473771   11.601434    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956867    3.316510   12.455659    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141952    1.103757   12.460640    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703606    2.917324   13.274352    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.923193    0.720355   13.268035    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362730    2.571921   14.082556    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592491    0.365804   14.112263    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.055696    2.178284   14.923479    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271248   -0.021505   14.910213    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.819523    1.814155   15.725294    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.609745    4.040283   15.713044    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525248    1.457845   16.511692    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316749    3.683870   16.590135    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187733    1.104202   17.423115    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.963387    3.286691   17.419166    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.867663    0.741803   18.153203    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.634621    2.968885   18.257563    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.586896    0.351324   18.994549    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.345429    2.520728   18.882931    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.904443    4.408985    9.995591    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684068    6.587782   10.091265    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.228989    8.385512   10.754849    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.370648    6.203755   10.870324    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.893425    8.066609   11.602054    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062470    5.859432   11.617000    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541028    7.703822   12.493557    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766065    5.522206   12.470023    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281602    7.326758   13.289638    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484646    5.130467   13.289124    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970075    6.979483   14.082581    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.149165    4.781615   14.102712    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.680509    6.611308   14.914896    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.882378    4.419954   14.925282    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382165    6.231259   15.725428    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.181996    8.407161   15.714550    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.062928    5.825255   16.587910    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886077    8.033173   16.511390    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.760149    5.506768   17.418441    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572340    7.693791   17.401485    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.502781    5.143010   18.238618    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.282999    7.334277   18.240582    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.995075    7.023428   18.882993    ( 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 22:57:52  -135.851139  -2.35
iter:   2 22:59:43  -138.935054  -2.52  -2.50
iter:   3 23:01:11  -135.635566  -2.96  -2.01
iter:   4 23:02:16  -135.587395  -3.70  -2.88
iter:   5 23:03:18  -135.584925c -4.26  -3.15
iter:   6 23:04:23  -135.582707c -4.51  -3.21
iter:   7 23:05:24  -135.582196c -4.67  -3.34
iter:   8 23:06:46  -135.582185c -4.96  -3.50
iter:   9 23:08:09  -135.582908c -5.25  -3.63
iter:  10 23:09:42  -135.582311c -5.42  -3.58
iter:  11 23:11:16  -135.581251c -5.60  -3.64
iter:  12 23:12:50  -135.581085c -5.79  -3.89
iter:  13 23:14:34  -135.580868c -6.04  -3.98
iter:  14 23:15:40  -135.580825c -6.24  -4.12c
iter:  15 23:16:49  -135.580799c -6.55  -4.21c
iter:  16 23:17:58  -135.580869c -6.69  -4.26c
iter:  17 23:19:24  -135.580883c -6.87  -4.20c
iter:  18 23:20:59  -135.580904c -7.08  -4.33c
iter:  19 23:22:35  -135.580930c -7.25  -4.43c
iter:  20 23:24:10  -135.580935c -7.39  -4.49c
iter:  21 23:25:44  -135.580907c -7.41c -4.57c

Converged after 21 iterations.

Dipole moment: (-157.955260, 2.468150, 0.078819) |e|*Ang

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

Kinetic:       -243.471022
Potential:      +40.793467
External:        +0.000000
XC:             +71.676920
Entropy (-ST):   -2.575488
Local:           -3.292528
--------------------------
Free energy:   -136.868651
Extrapolated:  -135.580907

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.53080    1.43803
  0   350     -0.50246    1.31678
  0   351     -0.49119    1.26521
  0   352     -0.45191    1.07516

  1   349     -0.47582    1.19245
  1   350     -0.46245    1.12733
  1   351     -0.42928    0.96219
  1   352     -0.41476    0.89003


Fermi level: -0.43685

No gap

Forces in eV/Ang:
  0 Au    0.04346   -0.01026   -0.00123
  1 Au    0.02990   -0.02463    0.01550
  2 Pd   -0.01006   -0.00820    0.01175
  3 Pd   -0.04931    0.00519   -0.02896
  4 Pd    0.01283   -0.01203    0.01811
  5 Pd    0.00505    0.00616    0.00164
  6 Pd   -0.00720   -0.00379    0.04504
  7 Pd    0.04709    0.00525    0.00548
  8 Pd   -0.01901    0.01465    0.04510
  9 Pd   -0.04195    0.00123   -0.00812
 10 Pd    0.02037    0.01963   -0.01922
 11 Pd   -0.01566    0.01283   -0.06467
 12 Au    0.04479    0.01233   -0.00063
 13 Pd    0.02535    0.00872    0.02618
 14 Pd   -0.02035    0.02026   -0.01466
 15 Pd    0.01826   -0.03414    0.07145
 16 Pd   -0.03452    0.00408   -0.08168
 17 Pd   -0.02249   -0.03028   -0.04986
 18 Pd    0.00185   -0.02178   -0.03996
 19 Pd   -0.01578    0.01921   -0.00272
 20 Pd    0.03395    0.00977   -0.01371
 21 Au   -0.00049   -0.01367    0.01316
 22 Au   -0.03629    0.04259   -0.06183
 23 Pd   -0.03038    0.01799    0.03854
 24 Au    0.01297   -0.02926    0.02958
 25 Pd    0.01714   -0.03259   -0.01361
 26 Au   -0.01497    0.01516   -0.02205
 27 Pd    0.02244    0.02614    0.00791
 28 Pd   -0.04709    0.00733   -0.00337
 29 Pd    0.01375    0.00502   -0.01238
 30 Pd    0.00601    0.00950    0.04162
 31 Pd   -0.02497   -0.02996    0.04154
 32 Pd    0.01722    0.01924   -0.01247
 33 Pd   -0.00486    0.00680    0.03843
 34 Pd   -0.02687   -0.01879   -0.02306
 35 Pd    0.01441   -0.00469   -0.03189
 36 Pd    0.01181   -0.01609    0.04263
 37 Au   -0.03778   -0.04857    0.04563
 38 Pd    0.01458    0.01313    0.03926
 39 Pd    0.03445   -0.02745    0.00068
 40 Pd    0.01704    0.04631   -0.02730
 41 Pd    0.00270    0.01931   -0.08059
 42 Pd    0.02041    0.00207   -0.01204
 43 Pd   -0.00421    0.00678    0.01465
 44 Au   -0.00350   -0.01933    0.03064
 45 Au    0.00632   -0.00873    0.01660
 46 Pd   -0.02803    0.01445    0.01928

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.244403   -0.026506   10.006080    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.072934    2.209351   10.002810    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603076    4.026539   10.870446    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.824141    1.825803   10.850378    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252468    3.684887   11.609041    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461637    1.474491   11.597876    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954269    3.317365   12.461419    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145776    1.104270   12.459556    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700718    2.918830   13.280621    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918497    0.720039   13.264953    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364999    2.574844   14.078663    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591327    0.367345   14.104765    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.060231    2.178689   14.924215    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274963   -0.021295   14.913755    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.819057    1.816964   15.723792    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.613238    4.037088   15.722929    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522881    1.458066   16.498391    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317197    3.682672   16.586335    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189734    1.100432   17.421884    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.961022    3.287949   17.421984    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870130    0.744618   18.147141    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.630319    2.970059   18.263479    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.581969    0.356661   18.983609    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.336809    2.518626   18.875502    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.909502    4.405461    9.999375    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688171    6.582683   10.097327    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.229022    8.385425   10.746452    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372556    6.206569   10.876055    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.889588    8.068113   11.598078    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.063518    5.859218   11.613670    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540717    7.706988   12.501955    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.761452    5.519650   12.477735    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283801    7.330608   13.287120    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483150    5.131966   13.295555    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966590    6.977206   14.078036    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.149710    4.781422   14.099677    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682705    6.609092   14.921130    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.878074    4.414794   14.932458    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383853    6.232967   15.732043    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.185591    8.401794   15.713736    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.063141    5.826881   16.586469    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888427    8.033979   16.496583    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.763860    5.506467   17.420164    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573408    7.694130   17.405985    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.503033    5.141305   18.245324    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.283075    7.333909   18.246088    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.993273    7.031318   18.874041    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:27:57  -135.717367  -2.93
iter:   2 23:29:31  -136.689326  -3.03  -2.71
iter:   3 23:30:56  -135.615521  -3.36  -2.23
iter:   4 23:32:02  -135.595588  -4.54  -3.02
iter:   5 23:33:32  -135.593730c -4.92  -3.33
iter:   6 23:35:03  -135.592902c -5.16  -3.43
iter:   7 23:36:31  -135.592732c -5.21  -3.56
iter:   8 23:38:12  -135.592900c -5.49  -3.72
iter:   9 23:39:42  -135.592799c -5.92  -3.83
iter:  10 23:40:50  -135.592593c -5.87  -3.93
iter:  11 23:41:55  -135.592684c -6.26  -4.04c
iter:  12 23:43:01  -135.592369c -6.35  -3.96
iter:  13 23:44:33  -135.592249c -6.67  -4.28c
iter:  14 23:45:43  -135.592227c -6.86  -4.42c
iter:  15 23:46:57  -135.592245c -6.94  -4.52c
iter:  16 23:48:02  -135.592295c -7.26  -4.60c
iter:  17 23:49:04  -135.592309c -7.66c -4.64c

Converged after 17 iterations.

Dipole moment: (-157.574483, 2.665830, 0.077253) |e|*Ang

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

Kinetic:       -242.569749
Potential:      +40.012186
External:        +0.000000
XC:             +71.527754
Entropy (-ST):   -2.572463
Local:           -3.276268
--------------------------
Free energy:   -136.878541
Extrapolated:  -135.592309

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.53271    1.44078
  0   350     -0.50279    1.31276
  0   351     -0.49254    1.26582
  0   352     -0.45325    1.07574

  1   349     -0.47735    1.19394
  1   350     -0.46323    1.12517
  1   351     -0.43103    0.96483
  1   352     -0.41642    0.89217


Fermi level: -0.43807

No gap

Forces in eV/Ang:
  0 Au    0.02196   -0.00788    0.00935
  1 Au    0.01776   -0.00283    0.00411
  2 Pd   -0.00032   -0.00256    0.02779
  3 Pd   -0.01370    0.00446   -0.00059
  4 Pd    0.00852   -0.00278    0.01514
  5 Pd    0.00324   -0.00193    0.00978
  6 Pd    0.00534   -0.00114    0.00529
  7 Pd    0.01198    0.00005    0.01696
  8 Pd   -0.00311    0.00716    0.01261
  9 Pd   -0.01070    0.00036   -0.00194
 10 Pd    0.01845    0.00116   -0.01882
 11 Pd   -0.01232    0.00170   -0.05282
 12 Au    0.00470   -0.01970    0.01377
 13 Pd    0.01508    0.00925    0.00988
 14 Pd   -0.01360   -0.00608    0.00350
 15 Pd   -0.00273   -0.00589    0.03744
 16 Pd   -0.01247   -0.00726   -0.02362
 17 Pd   -0.01643   -0.02627   -0.03266
 18 Pd   -0.01785   -0.00218   -0.04141
 19 Pd   -0.01638    0.01707    0.00337
 20 Pd    0.00915    0.00264   -0.02233
 21 Au   -0.00823   -0.00309   -0.01008
 22 Au   -0.02402    0.01851   -0.06793
 23 Pd    0.00562    0.00802    0.01938
 24 Au   -0.00518   -0.02024    0.03305
 25 Pd    0.00810   -0.01267    0.01254
 26 Au   -0.00485   -0.00061   -0.00795
 27 Pd    0.00946    0.00318    0.01249
 28 Pd   -0.01214   -0.00906    0.00169
 29 Pd    0.01011    0.00329   -0.01466
 30 Pd   -0.00357   -0.01025   -0.00036
 31 Pd    0.00281   -0.00370    0.02325
 32 Pd   -0.00389   -0.00627    0.00768
 33 Pd   -0.00047    0.01154    0.02701
 34 Pd    0.00225   -0.01978   -0.01482
 35 Pd   -0.00551    0.01621   -0.01195
 36 Pd    0.00097   -0.01919    0.02042
 37 Au    0.00551    0.00914    0.03946
 38 Pd    0.01116    0.00056    0.01566
 39 Pd    0.01707    0.00179    0.00642
 40 Pd    0.01683    0.03211   -0.01938
 41 Pd    0.00186    0.01141   -0.01885
 42 Pd   -0.00389    0.01995   -0.01239
 43 Pd   -0.01275    0.01273    0.00900
 44 Au    0.00303   -0.00423    0.01281
 45 Au    0.00166   -0.00377   -0.00113
 46 Pd   -0.00451   -0.00321    0.01229

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.248787   -0.030075   10.009512    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077302    2.207144   10.006044    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602933    4.025315   10.878776    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.820439    1.826788   10.850733    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253282    3.684320   11.610019    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461593    1.474372   11.596133    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953251    3.318194   12.464901    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148493    1.104227   12.460573    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698640    2.920568   13.285576    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914912    0.719755   13.262114    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368811    2.576581   14.073246    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589266    0.368161   14.093257    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.062584    2.175542   14.927191    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279167   -0.020338   14.917029    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.817689    1.817457   15.724048    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.614868    4.035217   15.733908    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520581    1.456933   16.487584    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316232    3.679228   16.580543    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188592    1.097879   17.416489    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.957199    3.290669   17.425155    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871803    0.747021   18.138836    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.625192    2.971406   18.266190    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.575762    0.362011   18.966338    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.331757    2.516949   18.869651    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.912504    4.400782   10.006447    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692145    6.577927   10.105670    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.228797    8.384604   10.739011    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374450    6.208160   10.882789    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.887062    8.067547   11.595005    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065353    5.859154   11.609048    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.539577    7.707698   12.506851    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759206    5.518447   12.485905    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284100    7.332156   13.286625    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481910    5.134722   13.303298    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.965464    6.973000   14.072869    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.148711    4.783926   14.096976    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.684186    6.605073   14.927581    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.877108    4.414283   14.942499    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386297    6.233869   15.738592    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.189481    8.398762   15.714207    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.064907    5.830813   16.583614    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.890705    8.035486   16.485046    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.765510    5.509265   17.420471    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572689    7.695971   17.410586    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.503937    5.140311   18.251431    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.282917    7.333471   18.249695    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.992597    7.037032   18.866869    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:50:42  -135.635845  -2.98
iter:   2 23:51:47  -135.611946  -3.68  -2.93
iter:   3 23:53:14  -135.610333c -4.28  -3.19
iter:   4 23:54:39  -135.602011c -4.66  -3.14
iter:   5 23:55:44  -135.599042c -5.01  -3.33
iter:   6 23:56:47  -135.598878c -5.22  -3.51
iter:   7 23:57:51  -135.598882c -5.37  -3.64
iter:   8 23:59:16  -135.598930c -5.58  -3.78
iter:   9 00:00:30  -135.598821c -5.98  -3.89
iter:  10 00:01:34  -135.598724c -6.04  -4.01c
iter:  11 00:02:39  -135.598667c -6.21  -4.01c
iter:  12 00:03:43  -135.598479c -6.41  -4.02c
iter:  13 00:04:52  -135.598451c -6.84  -4.31c
iter:  14 00:06:12  -135.598446c -6.99  -4.43c
iter:  15 00:07:34  -135.598491c -6.88  -4.53c
iter:  16 00:09:03  -135.598484c -7.41c -4.70c

Converged after 16 iterations.

Dipole moment: (-157.218256, 2.788826, 0.077993) |e|*Ang

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

Kinetic:       -241.011348
Potential:      +38.699772
External:        +0.000000
XC:             +71.277860
Entropy (-ST):   -2.570345
Local:           -3.279596
--------------------------
Free energy:   -136.883657
Extrapolated:  -135.598484

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.53481    1.44417
  0   350     -0.50343    1.30999
  0   351     -0.49450    1.26907
  0   352     -0.45498    1.07812

  1   349     -0.47923    1.19690
  1   350     -0.46393    1.12242
  1   351     -0.43289    0.96783
  1   352     -0.41798    0.89367


Fermi level: -0.43933

No gap

Forces in eV/Ang:
  0 Au    0.00252   -0.00093    0.00504
  1 Au   -0.00559    0.00384   -0.01044
  2 Pd    0.01087    0.00211    0.02253
  3 Pd    0.01541   -0.01336    0.00955
  4 Pd    0.00669    0.00346    0.00570
  5 Pd    0.00278   -0.00423    0.00243
  6 Pd    0.00392    0.00159    0.02678
  7 Pd    0.00206   -0.00560    0.01127
  8 Pd    0.00348    0.00609    0.01323
  9 Pd    0.00107   -0.00771   -0.00222
 10 Pd   -0.00571   -0.00160   -0.00580
 11 Pd   -0.00236   -0.00546   -0.01693
 12 Au    0.00398    0.00798   -0.00901
 13 Pd   -0.01540   -0.01527   -0.01531
 14 Pd    0.00019   -0.00471   -0.01550
 15 Pd   -0.00081   -0.00287   -0.00028
 16 Pd   -0.00115    0.00280   -0.02267
 17 Pd   -0.01104   -0.00446   -0.01702
 18 Pd   -0.01836    0.00432   -0.01451
 19 Pd   -0.02273    0.01506    0.00868
 20 Pd   -0.02710   -0.00176   -0.00508
 21 Au   -0.00312    0.02182   -0.00991
 22 Au   -0.00850    0.00578   -0.01939
 23 Pd    0.01790    0.00915    0.00818
 24 Au   -0.00451    0.00487    0.01225
 25 Pd   -0.00003   -0.00712    0.00384
 26 Au    0.01116   -0.01166    0.00658
 27 Pd    0.00543   -0.01648    0.00405
 28 Pd   -0.00559   -0.01130   -0.00712
 29 Pd    0.00065    0.00646   -0.01369
 30 Pd    0.00107   -0.01265   -0.00189
 31 Pd    0.01309   -0.00225    0.01470
 32 Pd   -0.00205   -0.00511    0.00957
 33 Pd    0.00063   -0.00034    0.01834
 34 Pd    0.00646    0.00119   -0.01031
 35 Pd    0.00838    0.00190   -0.00091
 36 Pd    0.01075    0.01246   -0.00329
 37 Au    0.00608   -0.00087   -0.00591
 38 Pd    0.00061   -0.00302    0.00617
 39 Pd    0.00661   -0.00023   -0.01029
 40 Pd   -0.00245    0.01305   -0.00810
 41 Pd   -0.00241   -0.00062   -0.02000
 42 Pd   -0.00535    0.02058    0.01300
 43 Pd    0.00191   -0.00234   -0.00050
 44 Au    0.00453    0.00193    0.00444
 45 Au    0.00009    0.00235   -0.00469
 46 Pd   -0.00215   -0.01420    0.01979

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    38.550    38.549   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    138.281   138.281   1.3% ||
Hamiltonian:                                26.697     0.120   0.0% |
 Atomic:                                     6.702     5.728   0.1% |
  XC Correction:                             0.973     0.973   0.0% |
 Calculate atomic Hamiltonians:             13.633    13.633   0.1% |
 Communicate:                                0.072     0.072   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.071     0.071   0.0% |
 XC 3D grid:                                 6.098     6.098   0.1% |
LCAO initialization:                       136.324     0.343   0.0% |
 LCAO eigensolver:                           6.207     0.002   0.0% |
  Calculate projections:                     0.036     0.036   0.0% |
  DenseAtomicCorrection:                     0.039     0.039   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.422     0.422   0.0% |
  Potential matrix:                          5.662     5.662   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                             128.464   128.464   1.3% ||
 Set positions (LCAO WFS):                   1.309     0.276   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.721     0.721   0.0% |
  ST tci:                                    0.248     0.248   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.707     0.707   0.0% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                                9870.554  1166.364  11.4% |----|
 Davidson:                                7397.358  1364.369  13.3% |----|
  Apply H:                                 808.127   794.672   7.7% |--|
   HMM T:                                   13.455    13.455   0.1% |
  Subspace diag:                          1305.175     0.033   0.0% |
   calc_h_matrix:                          996.583   192.172   1.9% ||
    Apply H:                               804.411   790.120   7.7% |--|
     HMM T:                                 14.291    14.291   0.1% |
   diagonalize:                             41.485    41.485   0.4% |
   rotate_psi:                             267.074   267.074   2.6% ||
  calc. matrices:                         2826.281  1237.434  12.1% |----|
   Apply H:                               1588.847  1561.736  15.2% |-----|
    HMM T:                                  27.111    27.111   0.3% |
  diagonalize:                             574.699   574.699   5.6% |-|
  rotate_psi:                              518.706   518.706   5.1% |-|
 Density:                                  822.683     0.006   0.0% |
  Atomic density matrices:                   7.931     7.931   0.1% |
  Mix:                                     296.516   296.516   2.9% ||
  Multipole moments:                         0.102     0.102   0.0% |
  Pseudo density:                          518.128   518.122   5.0% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              456.668     2.055   0.0% |
  Atomic:                                  104.852    85.669   0.8% |
   XC Correction:                           19.183    19.183   0.2% |
  Calculate atomic Hamiltonians:           235.446   235.446   2.3% ||
  Communicate:                               2.798     2.798   0.0% |
  Poisson:                                   1.266     1.266   0.0% |
  XC 3D grid:                              110.252   110.252   1.1% |
 Orthonormalize:                            27.481     0.003   0.0% |
  calc_s_matrix:                             4.058     4.058   0.0% |
  inverse-cholesky:                          1.349     1.349   0.0% |
  projections:                              16.227    16.227   0.2% |
  rotate_psi_s:                              5.844     5.844   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      52.981    52.981   0.5% |
-------------------------------------------------------------------
Total:                                             10264.125 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 00:09:29 2023
