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

User:   lacmarco@node036.cluster
Date:   Wed Mar 22 18:20:15 2023
Arch:   x86_64
Pid:    62059
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10243855.690308

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.83 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                                        Pd        
                   Pd             Pd              
             Pd     Au      Au     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Au             
              Au      Pd     Pd                   
        Au             Pd             Pd          
                PPd    Au       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 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 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 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 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:23:15  -174.119101
iter:   2 18:24:18  -161.912046  -1.30  -1.20
iter:   3 18:25:21  -158.821932  -1.52  -1.27
iter:   4 18:26:24  -191.086905  -0.82  -1.30
iter:   5 18:27:27  -152.191017  -0.76  -1.27
iter:   6 18:28:30  -140.617711  -1.79  -1.72
iter:   7 18:29:32  -136.135478  -1.97  -1.79
iter:   8 18:30:35  -134.855590  -2.09  -1.85
iter:   9 18:31:37  -136.077723  -2.34  -1.97
iter:  10 18:32:39  -134.575855  -2.65  -1.98
iter:  11 18:33:38  -134.389386  -3.27  -2.14
iter:  12 18:34:41  -134.176526  -2.92  -2.22
iter:  13 18:35:44  -134.049310c -2.96  -2.38
iter:  14 18:36:47  -134.019363c -3.63  -2.59
iter:  15 18:37:50  -134.053429c -3.84  -2.64
iter:  16 18:38:53  -134.020922c -3.89  -2.65
iter:  17 18:39:55  -133.961441c -3.80  -2.67
iter:  18 18:40:58  -133.959307c -4.33  -3.00
iter:  19 18:42:00  -133.958684c -4.50  -3.06
iter:  20 18:43:02  -133.957827c -4.92  -3.13
iter:  21 18:44:05  -133.957831c -4.88  -3.16
iter:  22 18:45:06  -133.960566c -4.95  -3.26
iter:  23 18:46:09  -133.958120c -5.44  -3.22
iter:  24 18:47:11  -133.957213c -5.70  -3.36
iter:  25 18:48:13  -133.957322c -5.59  -3.49
iter:  26 18:49:15  -133.956663c -5.67  -3.56
iter:  27 18:50:18  -133.956538c -6.12  -3.75
iter:  28 18:51:20  -133.956492c -6.29  -3.83
iter:  29 18:52:25  -133.956687c -5.99  -3.81
iter:  30 18:53:28  -133.956162c -6.55  -3.90
iter:  31 18:54:31  -133.956156c -6.94  -4.18c
iter:  32 18:55:34  -133.956180c -7.25  -4.21c
iter:  33 18:56:38  -133.956169c -7.29  -4.30c
iter:  34 18:57:41  -133.956163c -7.56c -4.37c

Converged after 34 iterations.

Dipole moment: (-159.394440, -2.594489, -0.075815) |e|*Ang

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

Kinetic:       -223.389446
Potential:      +26.213213
External:        +0.000000
XC:             +67.874323
Entropy (-ST):   -2.564534
Local:           -3.371985
--------------------------
Free energy:   -135.238430
Extrapolated:  -133.956163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48768    1.48926
  0   350     -0.46442    1.39589
  0   351     -0.45593    1.35953
  0   352     -0.43502    1.26527

  1   349     -0.41826    1.18579
  1   350     -0.40944    1.14287
  1   351     -0.39175    1.05537
  1   352     -0.38467    1.02000


Fermi level: -0.38067

No gap

Forces in eV/Ang:
  0 Pd   -0.13325   -0.10714    0.23907
  1 Pd    0.07821    0.14188    0.25156
  2 Pd    0.06645   -0.06668    0.06352
  3 Pd    0.11591    0.15494   -0.11212
  4 Pd   -0.09885    0.17062   -0.29395
  5 Pd   -0.14709    0.11314   -0.42234
  6 Pd   -0.09732    0.23683   -0.10752
  7 Au   -0.50662    0.43808   -0.09546
  8 Pd    0.15692    0.11515    0.02929
  9 Au    0.29665    0.26380    0.24583
 10 Pd   -0.01475    0.21253    0.08436
 11 Au    0.19325   -0.01725    0.15161
 12 Pd   -0.06983    0.18983    0.19189
 13 Pd   -0.04355   -0.01122    0.23665
 14 Pd   -0.02900    0.28992    0.03413
 15 Pd   -0.02089    0.07065   -0.00548
 16 Pd    0.08053   -0.01711    0.02322
 17 Pd    0.05442    0.00561    0.11301
 18 Pd   -0.01729    0.00240    0.09799
 19 Pd    0.05892   -0.10423    0.01006
 20 Au   -0.18251    0.33417    0.33137
 21 Pd   -0.02453    0.14614   -0.13247
 22 Pd    0.07242    0.02121   -0.26784
 23 Au   -0.09629   -0.04890   -0.14129
 24 Pd    0.01328   -0.14847    0.33878
 25 Pd    0.15402    0.02168    0.32223
 26 Au    0.23710   -0.19033   -0.92807
 27 Pd   -0.12049   -0.15032   -0.06167
 28 Pd    0.13411    0.01631   -0.51041
 29 Pd   -0.02729   -0.19504   -0.38061
 30 Pd   -0.14980   -0.03491   -0.22428
 31 Au   -0.05301    0.01656   -0.10434
 32 Au   -0.14181   -0.54954    0.28344
 33 Pd    0.09226   -0.20593    0.08921
 34 Pd    0.08674   -0.16772    0.03581
 35 Pd   -0.00831   -0.19164    0.02590
 36 Pd    0.11347   -0.09235    0.11129
 37 Pd    0.02687   -0.13023    0.00575
 38 Pd   -0.20941   -0.03219    0.16191
 39 Pd   -0.20203    0.09592    0.08402
 40 Au   -0.17420   -0.35824    0.28536
 41 Pd    0.30669   -0.03976   -0.04724
 42 Pd    0.22116   -0.13841    0.20898
 43 Pd    0.13070   -0.08828    0.17171
 44 Pd   -0.01302    0.06755   -0.30266
 45 Pd   -0.27770   -0.07412   -0.14980
 46 Au    0.17478    0.02990    0.06811

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.267561   -0.010714   10.023907    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083893    2.212833   10.025156    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594751    4.024182   10.825739    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804511    1.847698   10.808175    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271001    3.681470   11.609378    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470991    1.477078   11.596539    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963933    3.321651   12.447407    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.127817    1.143131   12.448614    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706206    2.943042   13.280476    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.924992    0.759262   13.302130    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381817    2.586339   14.105369    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.607431    0.364716   14.112094    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069089    2.217628   14.935508    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276531   -0.001122   14.939985    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790021    1.861196   15.739119    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586018    4.037915   15.735159    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493753    1.464052   16.557415    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286328    3.664969   16.566394    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176750    1.099563   17.384278    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979557    3.287544   17.375485    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.877077    0.766299   18.227004    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688061    2.946140   18.180620    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595348    0.368562   18.986468    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.373664    2.560196   18.999124    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872586    4.382443   10.033878    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681846    6.598103   10.032223    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.202188    8.409107   10.726579    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.371244    6.214462   10.813220    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.884670    8.063330   11.587732    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.073343    5.843550   11.600712    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549057    7.691766   12.435732    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.763551    5.498268   12.447726    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.266705    7.273863   13.305890    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494925    5.109579   13.286468    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.982339    6.945604   14.100514    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177648    4.744567   14.099523    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677792    6.586700   14.927448    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873945    4.384267   14.916895    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.362352    6.226276   15.751897    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158276    8.437731   15.744108    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.058652    5.827230   16.583629    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901928    8.057722   16.550369    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.790967    5.482771   17.395377    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577108    7.686430   17.391650    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484397    5.136927   18.163600    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.253116    7.321405   18.178886    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.991143    6.965366   19.020063    ( 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 18:59:18  -140.455295  -1.39
iter:   2 19:00:24  -152.691228  -1.52  -1.88
iter:   3 19:01:30  -136.722251  -1.94  -1.63
iter:   4 19:02:37  -134.788217  -2.63  -2.09
iter:   5 19:03:43  -134.525047  -2.98  -2.40
iter:   6 19:04:49  -134.476162c -3.04  -2.49
iter:   7 19:05:55  -134.304883c -3.42  -2.52
iter:   8 19:07:01  -134.285024c -3.83  -2.79
iter:   9 19:08:07  -134.280740c -4.15  -2.92
iter:  10 19:09:14  -134.276726c -4.61  -3.01
iter:  11 19:10:20  -134.278844c -4.58  -3.11
iter:  12 19:11:26  -134.274891c -4.74  -3.17
iter:  13 19:12:32  -134.276241c -5.07  -3.30
iter:  14 19:13:38  -134.273847c -5.31  -3.34
iter:  15 19:14:44  -134.273501c -5.28  -3.52
iter:  16 19:15:52  -134.272803c -5.42  -3.65
iter:  17 19:16:57  -134.272759c -5.74  -3.82
iter:  18 19:18:04  -134.272624c -6.02  -3.86
iter:  19 19:19:10  -134.272613c -6.29  -3.80
iter:  20 19:20:17  -134.272357c -6.41  -3.95
iter:  21 19:21:22  -134.272288c -6.52  -4.01c
iter:  22 19:22:29  -134.272242c -6.78  -4.19c
iter:  23 19:23:35  -134.272234c -7.03  -4.19c
iter:  24 19:24:41  -134.272228c -6.90  -4.32c
iter:  25 19:25:48  -134.272367c -6.99  -4.33c
iter:  26 19:26:53  -134.272257c -7.40  -4.40c
iter:  27 19:27:59  -134.272297c -7.52c -4.50c

Converged after 27 iterations.

Dipole moment: (-156.527990, -0.716515, -0.062133) |e|*Ang

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

Kinetic:       -231.272474
Potential:      +32.741224
External:        +0.000000
XC:             +68.909696
Entropy (-ST):   -2.558284
Local:           -3.371601
--------------------------
Free energy:   -135.551439
Extrapolated:  -134.272297

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49604    1.48396
  0   350     -0.47546    1.40131
  0   351     -0.46075    1.33786
  0   352     -0.44232    1.25384

  1   349     -0.42877    1.18946
  1   350     -0.41406    1.11765
  1   351     -0.39898    1.04279
  1   352     -0.39010    0.99843


Fermi level: -0.39042

No gap

Forces in eV/Ang:
  0 Pd   -0.01852   -0.07583    0.14568
  1 Pd    0.06833    0.03615    0.17113
  2 Pd    0.03328   -0.01904    0.01899
  3 Pd    0.01166    0.01411   -0.00350
  4 Pd   -0.10422    0.16992   -0.23273
  5 Pd   -0.18403    0.06753   -0.23494
  6 Pd   -0.05149    0.01153    0.07464
  7 Au    0.09168   -0.11157    0.09042
  8 Pd    0.09724    0.06186   -0.00676
  9 Au   -0.17649   -0.10534   -0.17343
 10 Pd   -0.04858    0.06912    0.06054
 11 Au    0.11297   -0.01501   -0.08708
 12 Pd   -0.06044    0.01611    0.01322
 13 Pd    0.03002    0.01516    0.00462
 14 Pd    0.04522    0.04684    0.10450
 15 Pd    0.01250   -0.01336   -0.02174
 16 Pd    0.05050    0.03463   -0.02384
 17 Pd   -0.01598   -0.05038    0.10344
 18 Pd   -0.01808    0.01138    0.12486
 19 Pd    0.03064   -0.03162    0.06716
 20 Au   -0.04381    0.02173    0.17203
 21 Pd    0.01376    0.06301   -0.06481
 22 Pd    0.00042    0.02964   -0.20820
 23 Au   -0.09079    0.00439   -0.07073
 24 Pd    0.05990   -0.08506    0.12497
 25 Pd    0.10096   -0.05290    0.09509
 26 Au    0.05392   -0.05667   -0.17360
 27 Pd   -0.00594   -0.02394   -0.00214
 28 Pd   -0.06484    0.09567   -0.24340
 29 Pd   -0.10310    0.04321   -0.23553
 30 Pd    0.00065    0.02385    0.06481
 31 Au   -0.00452    0.05107    0.10875
 32 Au    0.07050    0.15712   -0.15407
 33 Pd   -0.05266   -0.09413    0.02620
 34 Pd   -0.00549   -0.04333    0.00003
 35 Pd    0.04815   -0.10540    0.03099
 36 Pd    0.03985   -0.08163   -0.01432
 37 Pd    0.01176    0.02297    0.00407
 38 Pd   -0.05176   -0.06463    0.06418
 39 Pd    0.03802    0.01440    0.07682
 40 Au    0.00897   -0.04754    0.17837
 41 Pd   -0.02643   -0.06884    0.02528
 42 Pd    0.02173   -0.04887    0.12225
 43 Pd    0.02935   -0.00934    0.16360
 44 Pd    0.01511   -0.01725   -0.12382
 45 Pd   -0.04652    0.01065   -0.05248
 46 Au    0.07624    0.13442   -0.09126

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.262066   -0.022589   10.047528    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094150    2.220696   10.052195    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600435    4.020235   10.829603    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808748    1.853180   10.805028    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255851    3.706400   11.573773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444905    1.488084   11.557552    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955273    3.328802   12.453935    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.126757    1.140095   12.457364    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.721909    2.953402   13.280359    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.910584    0.752765   13.286864    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375515    2.599949   14.114822    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.625940    0.362462   14.105112    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060000    2.224201   14.941777    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279150    0.000461   14.946285    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794851    1.873955   15.752735    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587041    4.037992   15.732366    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501884    1.467876   16.555061    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285691    3.658940   16.581791    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.174118    1.101013   17.401933    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984734    3.281148   17.383948    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.867292    0.777057   18.256088    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689150    2.957393   18.169478    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.597155    0.372704   18.954498    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.360219    2.559548   18.987044    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880238    4.368435   10.057383    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.697934    6.592155   10.051670    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.214533    8.397559   10.682841    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.367597    6.207889   10.811463    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.879985    8.075432   11.545575    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060064    5.844110   11.562664    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.545506    7.693839   12.438228    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.761713    5.504920   12.458505    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.271895    7.279771   13.293906    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490718    5.093069   13.291836    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.983770    6.936237   14.101386    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183339    4.727024   14.103943    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.685419    6.574473   14.928394    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876035    4.383922   14.917532    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.350943    6.217587   15.763675    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158032    8.441819   15.755546    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.055527    5.812729   16.612374    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.906127    8.048334   16.552318    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.798986    5.473436   17.415403    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583868    7.683147   17.415833    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485931    5.136454   18.141112    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.240693    7.320911   18.168833    ( 0.0000,  0.0000,  0.0000)
  46 Au     9.004709    6.982539   19.010547    ( 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 19:29:36  -137.251653  -1.81
iter:   2 19:30:43  -148.642668  -1.67  -2.01
iter:   3 19:31:50  -135.758885  -2.14  -1.71
iter:   4 19:32:57  -134.572275  -2.85  -2.23
iter:   5 19:34:04  -134.427943  -3.39  -2.61
iter:   6 19:35:11  -134.419890c -3.71  -2.76
iter:   7 19:36:18  -134.376278c -4.12  -2.83
iter:   8 19:37:25  -134.370137c -4.35  -3.02
iter:   9 19:38:32  -134.368089c -4.42  -3.13
iter:  10 19:39:39  -134.368133c -5.02  -3.26
iter:  11 19:40:47  -134.368738c -5.17  -3.34
iter:  12 19:41:55  -134.366760c -5.00  -3.32
iter:  13 19:43:02  -134.366393c -5.43  -3.55
iter:  14 19:44:10  -134.366802c -5.71  -3.65
iter:  15 19:45:18  -134.366178c -5.89  -3.66
iter:  16 19:46:27  -134.366093c -5.80  -3.85
iter:  17 19:47:35  -134.365760c -6.05  -3.99
iter:  18 19:48:42  -134.365807c -6.51  -3.97
iter:  19 19:49:49  -134.365675c -6.70  -4.18c
iter:  20 19:50:55  -134.365719c -6.94  -4.24c
iter:  21 19:52:02  -134.365629c -6.91  -4.29c
iter:  22 19:53:07  -134.365634c -7.08  -4.41c
iter:  23 19:54:14  -134.365609c -7.37  -4.52c
iter:  24 19:55:22  -134.365688c -7.53c -4.48c

Converged after 24 iterations.

Dipole moment: (-155.377030, -0.009956, -0.053673) |e|*Ang

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

Kinetic:       -232.925887
Potential:      +34.022936
External:        +0.000000
XC:             +69.179255
Entropy (-ST):   -2.544530
Local:           -3.369727
--------------------------
Free energy:   -135.637953
Extrapolated:  -134.365688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50180    1.47532
  0   350     -0.48499    1.40771
  0   351     -0.46648    1.32776
  0   352     -0.44886    1.24697

  1   349     -0.43847    1.19762
  1   350     -0.41791    1.09712
  1   351     -0.40334    1.02458
  1   352     -0.39320    0.97390


Fermi level: -0.39842

No gap

Forces in eV/Ang:
  0 Pd    0.03107   -0.02040    0.06980
  1 Pd    0.02020   -0.02310    0.09808
  2 Pd   -0.03086    0.03829   -0.04113
  3 Pd   -0.05081   -0.02103    0.00825
  4 Pd   -0.01070   -0.03771   -0.08355
  5 Pd    0.02573    0.00220   -0.08085
  6 Pd   -0.01676   -0.01478    0.12041
  7 Au   -0.04264    0.00739    0.04123
  8 Pd   -0.07806   -0.10545    0.01189
  9 Au    0.02290   -0.04492   -0.04161
 10 Pd    0.03121   -0.04956   -0.06726
 11 Au   -0.11635    0.00943   -0.10836
 12 Pd    0.02034   -0.07046    0.02351
 13 Pd    0.05710   -0.02747    0.01873
 14 Pd    0.02045   -0.11950   -0.05630
 15 Pd   -0.00930   -0.03520   -0.00449
 16 Pd    0.00809   -0.02721   -0.10026
 17 Pd    0.03221   -0.01862    0.04251
 18 Pd    0.00547   -0.00298    0.08939
 19 Pd   -0.00576   -0.00615    0.06171
 20 Au   -0.01420   -0.02344    0.09536
 21 Pd    0.00086    0.00092    0.01837
 22 Pd   -0.01177    0.05305   -0.08688
 23 Au   -0.05660    0.02639    0.04544
 24 Pd    0.07446   -0.01060    0.03844
 25 Pd    0.03206   -0.08085    0.00707
 26 Au   -0.01973    0.00410   -0.10586
 27 Pd    0.00978    0.04781   -0.00428
 28 Pd   -0.04197    0.02849   -0.09539
 29 Pd   -0.02172    0.05011   -0.10843
 30 Pd    0.01648    0.02068    0.12307
 31 Au   -0.06086    0.06494    0.04354
 32 Au    0.04289    0.01445   -0.05087
 33 Pd    0.05679    0.10080   -0.00468
 34 Pd   -0.04970    0.03116   -0.00956
 35 Pd   -0.02172    0.09305   -0.00147
 36 Pd   -0.00143    0.01597    0.03776
 37 Pd   -0.01044    0.02212    0.06217
 38 Pd    0.09852    0.00834   -0.12820
 39 Pd    0.07677   -0.00471    0.01362
 40 Au    0.01397   -0.00433    0.03696
 41 Pd   -0.03789   -0.02556   -0.09474
 42 Pd   -0.03239    0.00891    0.04260
 43 Pd   -0.03865    0.02095    0.06224
 44 Pd    0.01335   -0.03566    0.03718
 45 Pd    0.04647    0.03465    0.03406
 46 Au    0.02291    0.10329   -0.02061

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.263279   -0.029431   10.064785    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100288    2.221242   10.074002    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598929    4.023186   10.826269    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804669    1.853288   10.804377    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249172    3.710807   11.550732    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.438826    1.492503   11.533028    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949949    3.330656   12.469834    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.118441    1.142491   12.464557    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718461    2.944730   13.281912    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.910408    0.746803   13.278398    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377157    2.599560   14.110260    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.619005    0.362774   14.090760    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059140    2.218934   14.947682    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286579   -0.002388   14.951880    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798680    1.865355   15.750531    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586135    4.034200   15.730906    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505906    1.465740   16.542431    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289654    3.654816   16.592440    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173835    1.101132   17.418833    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986030    3.277779   17.394099    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.861433    0.779577   18.278674    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689462    2.961924   18.167371    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596731    0.380501   18.932367    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.348600    2.562226   18.987831    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891676    4.361852   10.071410    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.707783    6.580694   10.060550    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.217454    8.393285   10.650941    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.366921    6.210667   10.810041    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.874221    8.082801   11.517798    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053068    5.849188   11.535372    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.545499    7.696780   12.452497    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.753536    5.514916   12.466571    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.277888    7.280278   13.285590    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496700    5.098707   13.293495    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.978765    6.936030   14.100721    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182507    4.731485   14.105324    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.688326    6.571959   14.933849    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875604    4.385724   14.925216    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.357916    6.215630   15.752994    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166006    8.443103   15.761305    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.055216    5.805551   16.627595    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904666    8.042049   16.541324    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.798918    5.470740   17.428083    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.582137    7.684109   17.431982    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487945    5.132413   18.136672    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.240721    7.324485   18.168856    ( 0.0000,  0.0000,  0.0000)
  46 Au     9.012774    7.000566   19.005424    ( 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 19:56:59  -134.755897  -2.35
iter:   2 19:58:07  -135.411762  -2.65  -2.46
iter:   3 19:59:13  -134.983421  -2.98  -2.28
iter:   4 20:00:19  -134.423445  -3.61  -2.38
iter:   5 20:01:26  -134.415372  -4.21  -3.11
iter:   6 20:02:33  -134.411104c -4.52  -3.19
iter:   7 20:03:40  -134.409218c -4.70  -3.31
iter:   8 20:04:47  -134.408437c -5.02  -3.43
iter:   9 20:05:53  -134.411704c -5.25  -3.52
iter:  10 20:07:00  -134.408193c -5.36  -3.43
iter:  11 20:08:07  -134.407902c -5.44  -3.59
iter:  12 20:09:13  -134.407868c -5.99  -3.93
iter:  13 20:10:21  -134.407894c -6.23  -3.97
iter:  14 20:11:27  -134.407863c -6.20  -4.07c
iter:  15 20:12:33  -134.407769c -6.52  -4.25c
iter:  16 20:13:39  -134.407887c -6.79  -4.29c
iter:  17 20:14:47  -134.407686c -6.93  -4.25c
iter:  18 20:15:54  -134.407674c -7.06  -4.39c
iter:  19 20:17:01  -134.407666c -7.41c -4.52c

Converged after 19 iterations.

Dipole moment: (-155.544261, 0.483333, -0.049442) |e|*Ang

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

Kinetic:       -234.118110
Potential:      +34.930161
External:        +0.000000
XC:             +69.403643
Entropy (-ST):   -2.532996
Local:           -3.356863
--------------------------
Free energy:   -135.674164
Extrapolated:  -134.407666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50788    1.46919
  0   350     -0.49307    1.40951
  0   351     -0.47431    1.32857
  0   352     -0.45540    1.24179

  1   349     -0.44482    1.19138
  1   350     -0.42264    1.08266
  1   351     -0.40944    1.01686
  1   352     -0.39767    0.95804


Fermi level: -0.40607

No gap

Forces in eV/Ang:
  0 Pd    0.02530    0.00112    0.01292
  1 Pd   -0.00369   -0.02646    0.03169
  2 Pd   -0.03873    0.03085    0.01752
  3 Pd   -0.03884   -0.02315    0.00760
  4 Pd    0.02899   -0.06242    0.01339
  5 Pd    0.05914   -0.02022   -0.00248
  6 Pd   -0.00877    0.01386    0.09141
  7 Au   -0.00572    0.00315    0.02837
  8 Pd   -0.05874    0.00215   -0.02165
  9 Au   -0.03422   -0.04040   -0.03541
 10 Pd    0.01536   -0.02233   -0.06750
 11 Au   -0.04269   -0.02308   -0.07460
 12 Pd    0.03655   -0.04207    0.03501
 13 Pd    0.01053   -0.03156    0.02885
 14 Pd   -0.02335   -0.09524   -0.00806
 15 Pd    0.00794   -0.01796   -0.01280
 16 Pd    0.00646   -0.02588   -0.08152
 17 Pd    0.02259   -0.01222   -0.02544
 18 Pd   -0.00189   -0.01145    0.04314
 19 Pd    0.00764   -0.01995    0.02691
 20 Au    0.00142    0.00903    0.02007
 21 Pd   -0.02719   -0.03955    0.01119
 22 Pd   -0.01444    0.05603   -0.01773
 23 Au   -0.02521    0.01347    0.05454
 24 Pd    0.02945    0.01503    0.01149
 25 Pd   -0.00581   -0.03326   -0.00256
 26 Au   -0.03784    0.02876   -0.04041
 27 Pd    0.01401    0.04322   -0.00503
 28 Pd    0.01128   -0.02487   -0.02355
 29 Pd    0.02877    0.00204   -0.02039
 30 Pd   -0.01272    0.00218    0.07215
 31 Au   -0.02813    0.01301    0.03913
 32 Au    0.04477    0.05699   -0.04776
 33 Pd   -0.01259    0.03693   -0.04049
 34 Pd   -0.04122    0.02009   -0.01352
 35 Pd   -0.00499    0.05397   -0.01113
 36 Pd   -0.01494    0.04590    0.05156
 37 Pd   -0.01649    0.00073    0.06789
 38 Pd    0.08150    0.02595   -0.03448
 39 Pd    0.04787   -0.01527    0.00053
 40 Au    0.01262    0.02009   -0.01346
 41 Pd   -0.02333   -0.00036   -0.08413
 42 Pd   -0.02851    0.03124    0.00487
 43 Pd   -0.00989   -0.01328   -0.01584
 44 Pd    0.01708    0.01847    0.03139
 45 Pd    0.03339    0.00824    0.02531
 46 Au    0.00970    0.05376    0.01330

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.266438   -0.032897   10.074992    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.102915    2.218721   10.088736    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593596    4.027971   10.828570    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798503    1.850849   10.804726    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249491    3.706278   11.541181    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442292    1.492346   11.520039    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945868    3.334576   12.488534    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.114278    1.143977   12.471760    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711073    2.944198   13.279151    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903882    0.738732   13.269198    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379052    2.598267   14.100317    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.613472    0.359096   14.075010    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063040    2.212389   14.955686    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290476   -0.007694   14.958959    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796843    1.850940   15.750559    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587165    4.030604   15.728218    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509184    1.461761   16.526511    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294128    3.651073   16.593806    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173101    1.099653   17.432424    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988306    3.272857   17.402047    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.858429    0.783600   18.292297    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685597    2.959007   18.166771    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594822    0.391591   18.918951    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.339699    2.564807   18.994357    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900259    4.360181   10.080664    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.712014    6.571819   10.065725    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.214644    8.394550   10.628767    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.368139    6.216762   10.808562    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.873920    8.082748   11.500201    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053633    5.850639   11.519141    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542880    7.698132   12.467148    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.746745    5.520523   12.475869    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.286657    7.288743   13.275085    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496089    5.103263   13.288775    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971570    6.937455   14.098697    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182263    4.738142   14.104671    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.688096    6.576346   14.943358    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873346    4.386063   14.937558    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370145    6.217764   15.746712    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174974    8.441881   15.764620    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.056304    5.804046   16.634056    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901858    8.038958   16.525911    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.796077    5.473191   17.435300    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581290    7.681817   17.437554    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491228    5.134100   18.136660    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.243605    7.326512   18.171063    ( 0.0000,  0.0000,  0.0000)
  46 Au     9.018528    7.015872   19.004858    ( 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 20:18:39  -134.821356  -2.52
iter:   2 20:19:47  -138.937068  -2.43  -2.44
iter:   3 20:20:54  -134.535881  -2.84  -1.97
iter:   4 20:22:01  -134.436308  -3.65  -2.75
iter:   5 20:23:07  -134.434928c -4.36  -3.20
iter:   6 20:24:14  -134.430811c -4.64  -3.23
iter:   7 20:25:21  -134.431215c -4.74  -3.40
iter:   8 20:26:27  -134.429673c -5.29  -3.49
iter:   9 20:27:33  -134.429409c -5.41  -3.61
iter:  10 20:28:39  -134.429056c -5.59  -3.75
iter:  11 20:29:45  -134.428781c -5.88  -3.73
iter:  12 20:30:52  -134.428722c -6.19  -4.00
iter:  13 20:31:58  -134.428886c -6.23  -4.04c
iter:  14 20:33:05  -134.428628c -6.57  -4.20c
iter:  15 20:34:12  -134.428728c -6.64  -4.25c
iter:  16 20:35:19  -134.428653c -6.91  -4.41c
iter:  17 20:36:26  -134.428717c -7.13  -4.45c
iter:  18 20:37:32  -134.428673c -7.34  -4.46c
iter:  19 20:38:38  -134.428701c -7.50c -4.65c

Converged after 19 iterations.

Dipole moment: (-155.277550, 0.832156, -0.046273) |e|*Ang

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

Kinetic:       -234.944076
Potential:      +35.576587
External:        +0.000000
XC:             +69.548874
Entropy (-ST):   -2.526718
Local:           -3.346727
--------------------------
Free energy:   -135.692060
Extrapolated:  -134.428701

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51357    1.46699
  0   350     -0.49975    1.41125
  0   351     -0.48159    1.33307
  0   352     -0.46114    1.23933

  1   349     -0.44922    1.18239
  1   350     -0.42744    1.07540
  1   351     -0.41616    1.01916
  1   352     -0.40163    0.94654


Fermi level: -0.41233

No gap

Forces in eV/Ang:
  0 Pd   -0.00430    0.00164   -0.01531
  1 Pd   -0.00589    0.00362   -0.00501
  2 Pd    0.00128   -0.00463    0.02569
  3 Pd    0.00300   -0.01444    0.00587
  4 Pd    0.01257   -0.00593    0.02729
  5 Pd    0.01172   -0.00574    0.00768
  6 Pd   -0.00050    0.00759    0.02642
  7 Au    0.01299   -0.01153    0.01902
  8 Pd   -0.03100   -0.00327   -0.00087
  9 Au   -0.00259    0.01232   -0.02493
 10 Pd   -0.01222    0.01214   -0.03126
 11 Au   -0.02456    0.01961   -0.04303
 12 Pd    0.00400   -0.01321    0.02845
 13 Pd    0.00921   -0.01218    0.01414
 14 Pd   -0.00467   -0.02964   -0.01904
 15 Pd    0.00995    0.00362   -0.00715
 16 Pd    0.00785    0.00159   -0.02077
 17 Pd   -0.00499   -0.01623   -0.02420
 18 Pd   -0.01821   -0.00905    0.01934
 19 Pd   -0.00621    0.00326    0.01341
 20 Au   -0.00832   -0.00225   -0.00397
 21 Pd   -0.00114   -0.00239   -0.01788
 22 Pd   -0.00222    0.02943   -0.01576
 23 Au   -0.00513    0.01649    0.00159
 24 Pd   -0.01139    0.00482    0.00514
 25 Pd   -0.00948    0.00721    0.00121
 26 Au    0.00336    0.00222   -0.01215
 27 Pd    0.01743   -0.00455   -0.00304
 28 Pd    0.00560   -0.02616   -0.01652
 29 Pd    0.01782   -0.00461   -0.00035
 30 Pd    0.01195   -0.02369   -0.00485
 31 Au   -0.01033    0.00256    0.04261
 32 Au   -0.01808    0.00598   -0.03169
 33 Pd   -0.00043    0.02574   -0.01160
 34 Pd   -0.00828   -0.01078   -0.01975
 35 Pd   -0.01672    0.01468   -0.00999
 36 Pd    0.00278   -0.00490    0.02854
 37 Pd    0.00319   -0.00560    0.05196
 38 Pd    0.02582    0.00428   -0.01160
 39 Pd   -0.00574   -0.01272    0.00532
 40 Au    0.01529    0.00891   -0.00526
 41 Pd   -0.00145    0.01400   -0.00420
 42 Pd    0.00025    0.01015    0.00365
 43 Pd    0.00256   -0.01014   -0.02172
 44 Pd    0.00694    0.00438   -0.00102
 45 Pd    0.01890    0.00079    0.02023
 46 Au    0.00555    0.02290    0.01031

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.266497   -0.034256   10.077091    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103422    2.218900   10.093635    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592620    4.028522   10.832389    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797359    1.848545   10.805445    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250370    3.705439   11.540109    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.443523    1.492154   11.515366    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944276    3.336819   12.497525    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.114381    1.142936   12.476628    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705454    2.943306   13.278528    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.901750    0.738027   13.262863    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377799    2.599950   14.093841    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.608957    0.360855   14.064567    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064147    2.208982   14.961887    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293164   -0.010674   14.963028    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796196    1.843511   15.748213    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588682    4.030026   15.726487    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511471    1.461023   16.519220    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294738    3.647623   16.592041    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170415    1.098157   17.439710    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988218    3.271774   17.406553    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.855952    0.784705   18.297206    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684624    2.958663   18.163796    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594125    0.398667   18.911423    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.335842    2.567754   18.995759    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.901665    4.359607   10.085065    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.712824    6.569836   10.068218    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.215021    8.394504   10.618662    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.370581    6.217527   10.807669    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.874096    8.080071   11.490939    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.055305    5.850689   11.512504    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543776    7.695525   12.470819    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.743209    5.523000   12.484470    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.286737    7.291531   13.267655    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496228    5.107672   13.286437    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968548    6.936056   14.095585    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180057    4.741438   14.103404    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.688832    6.576173   14.949730    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873292    4.385488   14.947826    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376506    6.218452   15.743321    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176741    8.440118   15.766783    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.058460    5.803966   16.636650    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901088    8.039447   16.521159    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.795708    5.474647   17.438842    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581512    7.679919   17.437683    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493069    5.134775   18.135590    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.246420    7.327301   18.173984    ( 0.0000,  0.0000,  0.0000)
  46 Au     9.021500    7.024075   19.005518    ( 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 20:40:15  -134.446788  -3.15
iter:   2 20:41:21  -134.495562  -3.92  -3.15
iter:   3 20:42:28  -134.447272c -4.26  -2.84
iter:   4 20:43:34  -134.435222c -4.87  -3.13
iter:   5 20:44:39  -134.434490c -5.24  -3.55
iter:   6 20:45:45  -134.434156c -5.30  -3.63
iter:   7 20:46:51  -134.433865c -5.52  -3.76
iter:   8 20:47:57  -134.433892c -5.95  -3.88
iter:   9 20:49:04  -134.433862c -5.93  -3.99
iter:  10 20:50:10  -134.433828c -6.24  -3.82
iter:  11 20:51:17  -134.433675c -6.58  -4.20c
iter:  12 20:52:22  -134.433697c -6.83  -4.33c
iter:  13 20:53:29  -134.433655c -7.03  -4.40c
iter:  14 20:54:34  -134.433674c -7.07  -4.54c
iter:  15 20:55:40  -134.433618c -7.39  -4.73c
iter:  16 20:56:45  -134.433673c -7.61c -4.64c

Converged after 16 iterations.

Dipole moment: (-155.273680, 0.967008, -0.045456) |e|*Ang

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

Kinetic:       -235.184248
Potential:      +35.769779
External:        +0.000000
XC:             +69.596898
Entropy (-ST):   -2.524376
Local:           -3.353914
--------------------------
Free energy:   -135.695861
Extrapolated:  -134.433673

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51565    1.46586
  0   350     -0.50251    1.41287
  0   351     -0.48416    1.33397
  0   352     -0.46324    1.23804

  1   349     -0.45069    1.17806
  1   350     -0.42937    1.07324
  1   351     -0.41935    1.02325
  1   352     -0.40312    0.94216


Fermi level: -0.41470

No gap

Forces in eV/Ang:
  0 Pd    0.00036    0.00478   -0.01131
  1 Pd   -0.00515    0.00342   -0.00293
  2 Pd   -0.00268   -0.00108    0.02699
  3 Pd    0.00784   -0.00293   -0.00394
  4 Pd    0.01181    0.00010    0.02974
  5 Pd    0.00841   -0.00761    0.01251
  6 Pd   -0.00124    0.00223    0.00379
  7 Au    0.00838   -0.00578   -0.00643
  8 Pd   -0.00854    0.02162    0.00680
  9 Au   -0.00940    0.00066   -0.00754
 10 Pd   -0.01420    0.01167   -0.01081
 11 Au    0.01523   -0.00538   -0.00592
 12 Pd   -0.00650    0.00307    0.01391
 13 Pd   -0.01630    0.00076   -0.00553
 14 Pd   -0.00353    0.00229   -0.00171
 15 Pd    0.00891    0.00404   -0.00779
 16 Pd   -0.00060    0.00681   -0.01556
 17 Pd   -0.00743    0.00032   -0.02330
 18 Pd   -0.01128   -0.00640    0.00983
 19 Pd   -0.00831   -0.00186    0.00798
 20 Au   -0.00829    0.00865   -0.01564
 21 Pd   -0.00221    0.00283   -0.02937
 22 Pd    0.00037    0.01652   -0.00813
 23 Au    0.00500    0.01651   -0.01456
 24 Pd   -0.00903    0.00343    0.01308
 25 Pd   -0.00971   -0.00017    0.00752
 26 Au    0.00685   -0.00222   -0.00340
 27 Pd    0.01029   -0.01365   -0.01756
 28 Pd    0.00238   -0.01899   -0.00760
 29 Pd    0.00888   -0.00263    0.00828
 30 Pd    0.00008   -0.00942   -0.01518
 31 Au    0.01222   -0.01846    0.00895
 32 Au   -0.00179   -0.00189   -0.00856
 33 Pd   -0.01204   -0.00034    0.00478
 34 Pd   -0.01186    0.00286   -0.00248
 35 Pd   -0.00356   -0.00378    0.00253
 36 Pd    0.00227    0.00490    0.00639
 37 Pd    0.00079   -0.01255    0.02492
 38 Pd    0.00746   -0.00679    0.00707
 39 Pd   -0.01215   -0.00915   -0.00576
 40 Au    0.00082    0.00371   -0.00137
 41 Pd    0.00597    0.01648    0.00131
 42 Pd    0.00966    0.00524    0.00838
 43 Pd    0.00842   -0.00545   -0.01573
 44 Pd    0.00589    0.00390   -0.01618
 45 Pd    0.00754   -0.00782    0.00898
 46 Au    0.00509    0.00514    0.00666

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    29.255    29.255   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    118.905   118.905   1.3% ||
Hamiltonian:                                17.542     0.082   0.0% |
 Atomic:                                     2.494     1.666   0.0% |
  XC Correction:                             0.828     0.828   0.0% |
 Calculate atomic Hamiltonians:             10.244    10.244   0.1% |
 Communicate:                                0.021     0.021   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.061     0.061   0.0% |
 XC 3D grid:                                 4.638     4.638   0.0% |
LCAO initialization:                       106.932     0.374   0.0% |
 LCAO eigensolver:                           6.461     0.002   0.0% |
  Calculate projections:                     0.048     0.048   0.0% |
  DenseAtomicCorrection:                     0.046     0.046   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.542     0.542   0.0% |
  Potential matrix:                          5.777     5.777   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              98.757    98.757   1.0% |
 Set positions (LCAO WFS):                   1.340     0.307   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.718     0.718   0.0% |
  ST tci:                                    0.250     0.250   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.552     0.552   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                                9095.340   435.427   4.6% |-|
 Davidson:                                7504.269  1426.114  15.2% |-----|
  Apply H:                                 800.716   788.323   8.4% |--|
   HMM T:                                   12.393    12.393   0.1% |
  Subspace diag:                          1301.233     0.031   0.0% |
   calc_h_matrix:                          954.041   188.180   2.0% ||
    Apply H:                               765.860   753.216   8.0% |--|
     HMM T:                                 12.644    12.644   0.1% |
   diagonalize:                             46.198    46.198   0.5% |
   rotate_psi:                             300.963   300.963   3.2% ||
  calc. matrices:                         2824.099  1267.462  13.5% |----|
   Apply H:                               1556.637  1531.561  16.3% |------|
    HMM T:                                  25.076    25.076   0.3% |
  diagonalize:                             602.658   602.658   6.4% |--|
  rotate_psi:                              549.448   549.448   5.8% |-|
 Density:                                  735.791     0.007   0.0% |
  Atomic density matrices:                   1.705     1.705   0.0% |
  Mix:                                     285.680   285.680   3.0% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          448.296   448.290   4.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              393.019     2.104   0.0% |
  Atomic:                                   56.368    37.892   0.4% |
   XC Correction:                           18.476    18.476   0.2% |
  Calculate atomic Hamiltonians:           230.490   230.490   2.4% ||
  Communicate:                               0.236     0.236   0.0% |
  Poisson:                                   1.167     1.167   0.0% |
  XC 3D grid:                              102.654   102.654   1.1% |
 Orthonormalize:                            26.835     0.003   0.0% |
  calc_s_matrix:                             4.424     4.424   0.0% |
  inverse-cholesky:                          0.506     0.506   0.0% |
  projections:                              14.948    14.948   0.2% |
  rotate_psi_s:                              6.954     6.954   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      41.744    41.744   0.4% |
-------------------------------------------------------------------
Total:                                              9410.309 100.0%

Memory usage: 1.31 GiB
Date: Wed Mar 22 20:57:05 2023
