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

User:   lacmarco@node036.cluster
Date:   Wed Mar 22 21:14:12 2023
Arch:   x86_64
Pid:    62749
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: 222.32 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Pd        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Au                   
        Au             Pd             Pd          
                PPd            PAu                
          Pd             Pd             Pd        
                   Au     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Au             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 Au     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 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 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 Au     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 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     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 Au     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 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:17:12  -172.979853
iter:   2 21:18:13  -161.024939  -1.33  -1.21
iter:   3 21:19:13  -157.419993  -1.47  -1.27
iter:   4 21:20:14  -193.678791  -0.78  -1.31
iter:   5 21:21:16  -151.786150  -0.82  -1.27
iter:   6 21:22:17  -139.153453  -1.74  -1.72
iter:   7 21:23:18  -135.888670  -2.05  -1.81
iter:   8 21:24:19  -134.824224  -2.22  -1.86
iter:   9 21:25:20  -134.741370  -2.12  -1.96
iter:  10 21:26:22  -134.740687c -2.70  -2.06
iter:  11 21:27:23  -134.143975  -2.88  -2.09
iter:  12 21:28:25  -133.890006  -3.22  -2.20
iter:  13 21:29:27  -133.695220  -2.86  -2.28
iter:  14 21:30:28  -133.702947c -3.25  -2.42
iter:  15 21:31:30  -133.722478c -3.78  -2.52
iter:  16 21:32:31  -133.665939c -3.79  -2.57
iter:  17 21:33:32  -133.609148c -3.63  -2.65
iter:  18 21:34:32  -133.601400c -3.75  -2.96
iter:  19 21:35:35  -133.600458c -4.58  -3.12
iter:  20 21:36:36  -133.598831c -4.95  -3.19
iter:  21 21:37:38  -133.598159c -4.87  -3.22
iter:  22 21:38:40  -133.598184c -5.34  -3.27
iter:  23 21:39:42  -133.597594c -5.73  -3.34
iter:  24 21:40:43  -133.597250c -5.23  -3.39
iter:  25 21:41:44  -133.597243c -5.84  -3.74
iter:  26 21:42:46  -133.597187c -6.45  -3.89
iter:  27 21:43:47  -133.597284c -5.94  -3.94
iter:  28 21:44:48  -133.598248c -6.20  -4.07c
iter:  29 21:45:49  -133.597288c -6.69  -3.78
iter:  30 21:46:51  -133.597400c -7.24  -4.19c
iter:  31 21:47:52  -133.597460c -7.24  -4.21c
iter:  32 21:48:53  -133.597450c -7.23  -4.31c
iter:  33 21:49:55  -133.597463c -7.69c -4.48c

Converged after 33 iterations.

Dipole moment: (-159.103252, -2.341381, -0.016268) |e|*Ang

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

Kinetic:       -219.723208
Potential:      +24.002539
External:        +0.000000
XC:             +66.795972
Entropy (-ST):   -2.568822
Local:           -3.388355
--------------------------
Free energy:   -134.881874
Extrapolated:  -133.597463

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44651    1.48231
  0   350     -0.43638    1.44252
  0   351     -0.42042    1.37614
  0   352     -0.38646    1.22200

  1   349     -0.38785    1.22859
  1   350     -0.37806    1.18174
  1   351     -0.34815    1.03422
  1   352     -0.33648    0.97587


Fermi level: -0.34131

No gap

Forces in eV/Ang:
  0 Pd    0.00528   -0.17709    0.32460
  1 Pd    0.19880   -0.05825    0.20713
  2 Pd   -0.25012   -0.00935   -0.09644
  3 Pd    0.05891    0.11030   -0.00777
  4 Au    0.12171    0.22566   -1.05658
  5 Pd   -0.33306   -0.16837   -0.49491
  6 Pd    0.16131    0.28056   -0.26369
  7 Au   -0.07576   -0.25373   -0.27744
  8 Pd   -0.05938   -0.10276   -0.13389
  9 Au    0.33572   -0.00663   -0.14791
 10 Au   -0.17299   -0.23155    0.45640
 11 Pd    0.05685   -0.17225    0.15825
 12 Pd   -0.13222    0.08891    0.03597
 13 Pd   -0.17697   -0.17036    0.08108
 14 Pd    0.38364    0.03959   -0.12947
 15 Pd    0.01347    0.08335    0.27174
 16 Pd   -0.01718   -0.16828    0.03648
 17 Pd    0.10248    0.21714    0.24924
 18 Pd   -0.19052   -0.03795    0.26852
 19 Au   -0.16269    0.16422    0.63048
 20 Au    0.04052   -0.02677    0.63739
 21 Pd    0.09390    0.10460   -0.02764
 22 Pd   -0.02868   -0.07098   -0.38453
 23 Au   -0.14798   -0.04866   -0.17733
 24 Pd    0.11250   -0.05068    0.49512
 25 Pd    0.07550   -0.04385    0.45727
 26 Pd    0.01776   -0.13479   -0.08769
 27 Pd   -0.04568    0.17987   -0.08818
 28 Pd    0.08453   -0.05922   -0.32331
 29 Pd    0.06811    0.15860   -0.28501
 30 Pd   -0.21379    0.05416   -0.13738
 31 Pd   -0.17690    0.08580   -0.27124
 32 Pd    0.05652   -0.22014   -0.09542
 33 Au   -0.16898    0.31860    0.05850
 34 Pd    0.12957   -0.08110   -0.10251
 35 Pd    0.16466    0.21397    0.27155
 36 Pd    0.00171    0.25444    0.00407
 37 Au    0.02459    0.14005   -0.24714
 38 Pd   -0.06673   -0.06709    0.21433
 39 Au   -0.21626   -0.23184    0.00398
 40 Pd   -0.12548   -0.09635    0.37693
 41 Pd    0.32982   -0.18738    0.05524
 42 Pd    0.10801    0.15295    0.31935
 43 Pd    0.03677   -0.11956    0.19909
 44 Pd   -0.00794    0.12509   -0.32743
 45 Pd   -0.11247   -0.19903   -0.15264
 46 Pd    0.10101    0.19249   -0.54840

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.281414   -0.017709   10.032460    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095952    2.192820   10.020713    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.563095    4.029914   10.809743    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798812    1.843234   10.818610    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.293057    3.686974   11.533116    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452394    1.448926   11.589282    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.989797    3.326024   12.431791    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.170903    1.073949   12.430416    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684576    2.921251   13.264157    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.928900    0.732219   13.262756    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.365994    2.541931   14.142573    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593792    0.349216   14.112758    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062850    2.207536   14.919916    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263189   -0.017036   14.924428    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.831285    1.836164   15.722759    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589453    4.039184   15.762881    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483982    1.448935   16.558741    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291134    3.686122   16.580017    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.159427    1.095527   17.401332    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.957396    3.314389   17.437528    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.899379    0.730205   18.257606    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699903    2.941986   18.191102    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585239    0.359343   18.974800    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.368495    2.560220   18.995520    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882509    4.392222   10.049512    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673994    6.591550   10.045727    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180255    8.414660   10.810618    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378725    6.247481   10.810569    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.879711    8.055777   11.606442    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.082883    5.878914   11.610273    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542658    7.700674   12.444422    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751161    5.505193   12.431036    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286538    7.306803   13.268004    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.468802    5.162032   13.283396    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.986622    6.954266   14.086682    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.194945    4.785128   14.124088    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666615    6.621379   14.916727    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.873717    4.411295   14.891605    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376620    6.222785   15.757140    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.156852    8.404955   15.736105    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.063524    5.853418   16.592786    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904240    8.042960   16.560617    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779652    5.511908   17.406415    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.567714    7.683302   17.394389    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484906    5.142681   18.161123    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269639    7.308914   18.178602    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.983766    6.981625   18.958412    ( 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 21:51:29  -142.250766  -1.26
iter:   2 21:52:33  -138.730412  -1.61  -1.81
iter:   3 21:53:37  -142.028856  -1.96  -1.96
iter:   4 21:54:40  -134.517259  -2.48  -1.81
iter:   5 21:55:44  -134.254905  -3.00  -2.38
iter:   6 21:56:48  -134.140523  -3.07  -2.45
iter:   7 21:57:52  -134.136693c -3.66  -2.57
iter:   8 21:58:56  -134.032683c -3.63  -2.57
iter:   9 22:00:00  -134.019692c -3.86  -2.83
iter:  10 22:01:05  -134.016267c -4.61  -2.98
iter:  11 22:02:09  -134.023223c -4.44  -3.04
iter:  12 22:03:13  -134.024605c -4.57  -3.05
iter:  13 22:04:18  -134.013155c -4.46  -3.03
iter:  14 22:05:22  -134.012500c -5.06  -3.35
iter:  15 22:06:26  -134.012508c -5.29  -3.49
iter:  16 22:07:30  -134.011411c -5.18  -3.55
iter:  17 22:08:33  -134.010959c -5.50  -3.72
iter:  18 22:09:38  -134.010852c -6.02  -3.81
iter:  19 22:10:42  -134.010853c -6.28  -3.87
iter:  20 22:11:46  -134.010739c -6.22  -3.93
iter:  21 22:12:50  -134.010718c -6.34  -3.84
iter:  22 22:13:54  -134.010659c -6.83  -4.01c
iter:  23 22:14:57  -134.010614c -6.78  -4.12c
iter:  24 22:16:01  -134.010686c -6.81  -4.19c
iter:  25 22:17:05  -134.010760c -6.82  -4.30c
iter:  26 22:18:08  -134.010640c -7.20  -4.39c
iter:  27 22:19:13  -134.010751c -7.22  -4.30c
iter:  28 22:20:16  -134.010735c -7.28  -4.45c
iter:  29 22:21:20  -134.010705c -7.57c -4.57c

Converged after 29 iterations.

Dipole moment: (-158.129122, -1.268548, -0.019012) |e|*Ang

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

Kinetic:       -226.558569
Potential:      +29.643306
External:        +0.000000
XC:             +67.571929
Entropy (-ST):   -2.558957
Local:           -3.387892
--------------------------
Free energy:   -135.290183
Extrapolated:  -134.010705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45455    1.47691
  0   350     -0.44536    1.44065
  0   351     -0.42877    1.37145
  0   352     -0.39279    1.20717

  1   349     -0.39653    1.22498
  1   350     -0.38414    1.16541
  1   351     -0.35478    1.02015
  1   352     -0.34192    0.95587


Fermi level: -0.35075

No gap

Forces in eV/Ang:
  0 Pd   -0.01863   -0.10906    0.04268
  1 Pd    0.19539   -0.10759    0.03516
  2 Pd    0.00405   -0.01398   -0.00064
  3 Pd    0.01772   -0.03996   -0.10801
  4 Au   -0.12526    0.05816   -0.30277
  5 Pd   -0.08111    0.04868   -0.20429
  6 Pd   -0.15000    0.01937    0.04300
  7 Au   -0.07698    0.15089    0.14666
  8 Pd    0.14327    0.06030   -0.04145
  9 Au   -0.04214   -0.04607    0.00114
 10 Au    0.02871    0.13293   -0.23116
 11 Pd    0.01195   -0.09295   -0.04361
 12 Pd    0.06117   -0.01165    0.00895
 13 Pd    0.03225   -0.10250   -0.00931
 14 Pd   -0.05715   -0.01462    0.10983
 15 Pd   -0.05432    0.08247    0.01816
 16 Pd    0.03504   -0.08602    0.07076
 17 Pd    0.08914    0.05784    0.16212
 18 Pd    0.02512   -0.03829    0.14964
 19 Au    0.04970   -0.01649    0.28817
 20 Au   -0.10805    0.10176    0.14342
 21 Pd   -0.05525    0.05778   -0.00610
 22 Pd    0.04256   -0.02302   -0.17312
 23 Au   -0.10632    0.00723   -0.04921
 24 Pd    0.03693   -0.00840    0.11562
 25 Pd    0.04977   -0.02707    0.14833
 26 Pd    0.09790   -0.06726   -0.08126
 27 Pd   -0.01404    0.04503   -0.05733
 28 Pd   -0.03378    0.02593   -0.25109
 29 Pd   -0.03456    0.11903   -0.18954
 30 Pd   -0.13151    0.07263    0.07227
 31 Pd   -0.02494    0.08921    0.02652
 32 Pd    0.06695   -0.03408   -0.03106
 33 Au    0.04905   -0.16651   -0.02660
 34 Pd    0.02028    0.04188   -0.02259
 35 Pd   -0.11036   -0.03765   -0.05498
 36 Pd   -0.01138   -0.00136    0.01591
 37 Au    0.07348   -0.01764    0.15532
 38 Pd   -0.06809   -0.05398   -0.02532
 39 Au    0.08703    0.10617    0.02609
 40 Pd    0.04868   -0.08609    0.17006
 41 Pd   -0.04848   -0.04571   -0.10425
 42 Pd    0.02099   -0.03266    0.12846
 43 Pd    0.06562   -0.04814    0.18500
 44 Pd    0.00119    0.03842   -0.03056
 45 Pd   -0.05269   -0.05896    0.01017
 46 Pd    0.05245    0.07109   -0.25861

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.279283   -0.034658   10.044591    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.123764    2.178609   10.029409    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.558195    4.028028   10.807589    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802214    1.840797   10.805435    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280593    3.698838   11.473897    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.435453    1.451162   11.554020    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975207    3.334399   12.431290    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.160000    1.086656   12.442102    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700551    2.926300   13.256282    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.931055    0.726528   13.259708    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.365725    2.552953   14.124565    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596456    0.334312   14.110914    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067369    2.208048   14.921769    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263262   -0.033049   14.925053    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.832665    1.835256   15.733198    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583202    4.050911   15.770920    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487832    1.434951   16.568049    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304076    3.697765   16.604909    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.158349    1.090098   17.425136    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.959877    3.315940   17.485812    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.887239    0.741883   18.288605    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695272    2.951198   18.189771    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589746    0.355042   18.945669    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.352504    2.560042   18.985774    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889379    4.390118   10.074100    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681614    6.587346   10.073440    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192427    8.403657   10.798943    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376050    6.256778   10.801765    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.877464    8.057625   11.569240    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080188    5.896664   11.581308    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.522216    7.710587   12.450166    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744347    5.517784   12.428388    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295818    7.297957   13.262209    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.471069    5.148841   13.281452    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.991855    6.957563   14.081754    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185201    4.785201   14.123316    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665282    6.626695   14.918732    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.883096    4.412187   14.904988    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366983    6.214839   15.758706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.162676    8.412747   15.739332    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.066683    5.840975   16.621385    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.905505    8.033420   16.549252    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784507    5.511269   17.428763    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576409    7.674929   17.420956    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484878    5.150002   18.150390    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.260872    7.297526   18.176539    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.992258    6.994332   18.915457    ( 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 22:22:55  -136.906047  -1.80
iter:   2 22:24:00  -138.772714  -1.93  -2.03
iter:   3 22:25:04  -137.845573  -2.21  -1.98
iter:   4 22:26:08  -134.293370  -2.91  -2.01
iter:   5 22:27:12  -134.181716  -3.33  -2.68
iter:   6 22:28:16  -134.152445c -3.86  -2.76
iter:   7 22:29:20  -134.152455c -4.26  -2.92
iter:   8 22:30:24  -134.138397c -4.19  -2.95
iter:   9 22:31:29  -134.134815c -4.62  -3.12
iter:  10 22:32:33  -134.133540c -5.01  -3.26
iter:  11 22:33:38  -134.133158c -4.87  -3.38
iter:  12 22:34:42  -134.133237c -5.39  -3.58
iter:  13 22:35:47  -134.132808c -5.53  -3.65
iter:  14 22:36:51  -134.133375c -5.94  -3.69
iter:  15 22:37:55  -134.132548c -5.76  -3.71
iter:  16 22:38:59  -134.132329c -6.22  -3.94
iter:  17 22:40:03  -134.132384c -6.22  -4.04c
iter:  18 22:41:07  -134.132280c -6.54  -4.10c
iter:  19 22:42:11  -134.132245c -6.82  -4.21c
iter:  20 22:43:15  -134.132572c -6.81  -4.26c
iter:  21 22:44:19  -134.132237c -7.01  -4.08c
iter:  22 22:45:23  -134.132244c -7.04  -4.37c
iter:  23 22:46:27  -134.132317c -7.43c -4.55c

Converged after 23 iterations.

Dipole moment: (-156.556085, 0.494186, -0.019663) |e|*Ang

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

Kinetic:       -229.879974
Potential:      +32.266346
External:        +0.000000
XC:             +68.144986
Entropy (-ST):   -2.543006
Local:           -3.392171
--------------------------
Free energy:   -135.403820
Extrapolated:  -134.132317

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46366    1.47665
  0   350     -0.45155    1.42852
  0   351     -0.43508    1.35897
  0   352     -0.40134    1.20412

  1   349     -0.40615    1.22704
  1   350     -0.39045    1.15139
  1   351     -0.36108    1.00575
  1   352     -0.34813    0.94103


Fermi level: -0.35993

No gap

Forces in eV/Ang:
  0 Pd    0.02619   -0.01527    0.04660
  1 Pd    0.10257   -0.11388    0.03191
  2 Pd    0.01507    0.01186   -0.01993
  3 Pd   -0.01812   -0.03909   -0.02544
  4 Au   -0.01887   -0.00737   -0.19079
  5 Pd    0.01706    0.02551   -0.10146
  6 Pd   -0.08099    0.01668    0.12839
  7 Au   -0.03184    0.05758    0.02827
  8 Pd   -0.05421   -0.02057    0.01083
  9 Au   -0.01540    0.04853   -0.04520
 10 Au    0.03338    0.00371   -0.01788
 11 Pd   -0.00859    0.08959   -0.06611
 12 Pd    0.01814    0.03312    0.10438
 13 Pd    0.05375    0.02856    0.03350
 14 Pd   -0.03546   -0.00884    0.05686
 15 Pd    0.03093   -0.05412   -0.03585
 16 Pd    0.07845    0.02831   -0.15165
 17 Pd    0.03878   -0.06960    0.00924
 18 Pd    0.03700   -0.01906    0.04762
 19 Au    0.00280   -0.02000    0.14727
 20 Au   -0.06695    0.04298    0.05440
 21 Pd   -0.02949    0.00441    0.02340
 22 Pd   -0.01003   -0.00327   -0.05670
 23 Au   -0.06929    0.03646    0.02216
 24 Pd    0.00793   -0.00574    0.00818
 25 Pd    0.03709   -0.03128   -0.00251
 26 Pd   -0.00524    0.03855   -0.02315
 27 Pd   -0.01686    0.01864    0.00893
 28 Pd   -0.06005    0.06246   -0.14106
 29 Pd   -0.02893    0.00174   -0.08401
 30 Pd    0.02571    0.02280    0.10384
 31 Pd   -0.02681    0.00283    0.16180
 32 Pd   -0.01777    0.02914   -0.01859
 33 Au    0.01226    0.01682   -0.07862
 34 Pd   -0.04692   -0.04837   -0.01512
 35 Pd    0.02236   -0.02973   -0.03839
 36 Pd    0.01891   -0.08631    0.03557
 37 Au   -0.04485   -0.03136    0.10069
 38 Pd    0.04662    0.02644   -0.07899
 39 Au    0.04305    0.00265    0.07113
 40 Pd    0.00525   -0.05803   -0.04758
 41 Pd   -0.06211    0.01800   -0.12112
 42 Pd    0.01863   -0.02887    0.04949
 43 Pd    0.01537   -0.00951    0.07208
 44 Pd    0.00247   -0.02671    0.08478
 45 Pd    0.02670    0.00257    0.00957
 46 Pd    0.01190    0.06355   -0.04172

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282089   -0.044180   10.057699    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.149172    2.157648   10.038413    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.556590    4.028878   10.803397    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801439    1.835458   10.797170    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.274439    3.703822   11.418802    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.429138    1.454160   11.523857    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960189    3.341778   12.446482    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.151187    1.097141   12.448082    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698571    2.924583   13.253894    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.932261    0.730972   13.251395    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.368845    2.555717   14.119035    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596685    0.339730   14.102499    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070470    2.213370   14.936805    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269227   -0.036262   14.930410    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.831238    1.834029   15.743691    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585216    4.048470   15.771017    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499692    1.432455   16.551210    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314764    3.694200   16.617030    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.161535    1.085274   17.442190    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.959940    3.315026   17.527890    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.874103    0.751716   18.311933    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690313    2.955909   18.192244    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589809    0.352514   18.924594    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.336251    2.564539   18.983915    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893778    4.388203   10.087802    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689945    6.581273   10.086547    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.196260    8.403874   10.790934    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372463    6.264003   10.799126    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.869171    8.066287   11.534306    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.075813    5.904510   11.557347    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.516691    7.717660   12.465246    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.736939    5.523366   12.447258    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297200    7.297047   13.256889    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.472285    5.148713   13.270567    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.988379    6.951619   14.077163    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185920    4.782809   14.119877    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.667366    6.618861   14.924292    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.880619    4.409319   14.921588    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369293    6.215032   15.750205    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.168985    8.414198   15.750137    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.067601    5.827914   16.628127    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.900035    8.030998   16.529191    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789586    5.508281   17.445922    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581907    7.669721   17.441797    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485143    5.149978   18.155512    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.260464    7.292266   18.175946    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.997694    7.008952   18.890177    ( 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 22:48:01  -134.841414  -2.15
iter:   2 22:49:05  -134.531835  -2.54  -2.32
iter:   3 22:50:10  -134.368455  -3.28  -2.52
iter:   4 22:51:15  -134.228539c -3.76  -2.57
iter:   5 22:52:19  -134.203754c -4.08  -2.88
iter:   6 22:53:24  -134.195683c -4.29  -3.06
iter:   7 22:54:29  -134.193592c -4.52  -3.21
iter:   8 22:55:33  -134.192605c -4.86  -3.32
iter:   9 22:56:37  -134.192678c -5.11  -3.42
iter:  10 22:57:43  -134.192496c -5.09  -3.54
iter:  11 22:58:47  -134.193507c -5.31  -3.46
iter:  12 22:59:52  -134.191374c -5.75  -3.53
iter:  13 23:00:56  -134.191181c -6.12  -3.82
iter:  14 23:02:01  -134.191056c -6.01  -3.89
iter:  15 23:03:05  -134.191162c -6.02  -4.06c
iter:  16 23:04:09  -134.190962c -6.61  -4.23c
iter:  17 23:05:13  -134.191237c -6.74  -4.26c
iter:  18 23:06:18  -134.191052c -6.92  -4.12c
iter:  19 23:07:22  -134.191025c -7.02  -4.38c
iter:  20 23:08:26  -134.191042c -7.19  -4.53c
iter:  21 23:09:31  -134.191064c -7.49c -4.64c

Converged after 21 iterations.

Dipole moment: (-155.135245, 1.523769, -0.017918) |e|*Ang

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

Kinetic:       -232.978056
Potential:      +34.767705
External:        +0.000000
XC:             +68.659577
Entropy (-ST):   -2.529179
Local:           -3.375700
--------------------------
Free energy:   -135.455653
Extrapolated:  -134.191064

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47302    1.47216
  0   350     -0.46048    1.42203
  0   351     -0.44253    1.34556
  0   352     -0.41368    1.21284

  1   349     -0.41755    1.23127
  1   350     -0.39975    1.14548
  1   351     -0.36981    0.99679
  1   352     -0.35725    0.93411


Fermi level: -0.37045

No gap

Forces in eV/Ang:
  0 Pd    0.02234    0.02510    0.00968
  1 Pd    0.02665   -0.05376    0.00842
  2 Pd   -0.00933    0.00895   -0.00935
  3 Pd    0.00736    0.01554   -0.00474
  4 Au    0.03817   -0.04677   -0.09413
  5 Pd    0.04416    0.02172   -0.03705
  6 Pd   -0.04285    0.00733    0.06300
  7 Au    0.00716    0.03472    0.01668
  8 Pd   -0.05547    0.00663    0.00762
  9 Au   -0.05019    0.00653    0.01918
 10 Au    0.02893    0.03643   -0.04921
 11 Pd   -0.02510    0.04388   -0.07802
 12 Pd    0.00915   -0.01288    0.09948
 13 Pd    0.04734    0.03863    0.04140
 14 Pd   -0.02910   -0.00648    0.03375
 15 Pd    0.05776   -0.04459   -0.03522
 16 Pd    0.04040    0.02826   -0.07143
 17 Pd   -0.01042   -0.05411   -0.02348
 18 Pd   -0.00665   -0.00575    0.03519
 19 Au   -0.02866    0.02103    0.07588
 20 Au   -0.00856    0.00201    0.03278
 21 Pd   -0.00306   -0.03324    0.02308
 22 Pd   -0.02796    0.02797   -0.04641
 23 Au   -0.03164    0.00475    0.01776
 24 Pd   -0.00502   -0.00824    0.01191
 25 Pd    0.00099   -0.01975   -0.00527
 26 Pd   -0.04322    0.02380   -0.00037
 27 Pd    0.00706   -0.00544    0.00605
 28 Pd   -0.00228    0.00414   -0.04943
 29 Pd   -0.01262   -0.03124   -0.03344
 30 Pd    0.01244    0.00975    0.05428
 31 Pd   -0.01793   -0.00877    0.08230
 32 Pd   -0.00030    0.07044   -0.00195
 33 Au    0.02309   -0.01217   -0.05509
 34 Pd   -0.05568    0.00884   -0.04171
 35 Pd   -0.01483   -0.01481   -0.05377
 36 Pd    0.01831   -0.03643    0.05335
 37 Au   -0.02640   -0.04107    0.10545
 38 Pd    0.04857   -0.00829   -0.02825
 39 Au    0.02058   -0.00748   -0.00061
 40 Pd   -0.00639   -0.02991   -0.07705
 41 Pd    0.00129    0.03288   -0.07791
 42 Pd    0.01153   -0.00521    0.00500
 43 Pd   -0.01192   -0.00016   -0.01024
 44 Pd    0.02193   -0.02694    0.04752
 45 Pd    0.04258   -0.00401    0.01879
 46 Pd   -0.00824    0.03296    0.03735

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286525   -0.047508   10.067857    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.169455    2.137649   10.045704    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.552521    4.030306   10.799457    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803279    1.836002   10.790636    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.276574    3.700955   11.366583    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.429667    1.458782   11.497466    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945008    3.348480   12.461789    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.146654    1.108526   12.454431    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691366    2.925671   13.252240    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.925890    0.732607   13.250362    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.374222    2.564233   14.106772    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593261    0.345626   14.086354    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073587    2.213625   14.959791    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278843   -0.034716   14.939852    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.827465    1.832438   15.754928    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594564    4.042622   15.767680    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511688    1.432923   16.534749    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319953    3.686796   16.623441    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.160695    1.081275   17.460238    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.955005    3.319148   17.568398    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.865467    0.757958   18.334712    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687362    2.954259   18.196716    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585884    0.355184   18.901657    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.321085    2.566821   18.983648    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.896353    4.385488   10.101640    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695029    6.574656   10.097731    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192854    8.405320   10.785234    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.371612    6.268297   10.797099    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.865530    8.070397   11.504274    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071753    5.906258   11.535917    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.511904    7.724125   12.480731    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.729122    5.526779   12.466767    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.299702    7.306066   13.253063    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.476471    5.145187   13.256982    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.979160    6.951223   14.067032    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182375    4.780206   14.110338    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670992    6.611732   14.935818    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.877155    4.401985   14.947397    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376236    6.211893   15.743322    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.175191    8.414156   15.754755    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.067024    5.815132   16.624650    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.899656    8.033078   16.506425    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.794803    5.506711   17.458806    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583808    7.665643   17.453877    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488917    5.147314   18.162160    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.265372    7.286631   18.177931    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.000390    7.023244   18.876499    ( 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 23:11:05  -134.691341  -2.21
iter:   2 23:12:09  -134.679052  -2.65  -2.40
iter:   3 23:13:13  -135.087583  -3.03  -2.46
iter:   4 23:14:17  -134.233196  -3.54  -2.27
iter:   5 23:15:21  -134.228234  -4.23  -3.06
iter:   6 23:16:25  -134.222906c -4.36  -3.11
iter:   7 23:17:28  -134.220198c -4.59  -3.24
iter:   8 23:18:32  -134.219834c -4.96  -3.36
iter:   9 23:19:37  -134.218778c -5.07  -3.45
iter:  10 23:20:41  -134.225026c -5.10  -3.55
iter:  11 23:21:46  -134.218477c -5.45  -3.35
iter:  12 23:22:50  -134.218419c -5.95  -3.83
iter:  13 23:23:55  -134.218322c -5.91  -3.91
iter:  14 23:25:00  -134.218311c -6.08  -4.10c
iter:  15 23:26:04  -134.218337c -6.52  -4.20c
iter:  16 23:27:07  -134.218252c -6.53  -4.24c
iter:  17 23:28:12  -134.218260c -6.83  -4.02c
iter:  18 23:29:16  -134.218219c -7.05  -4.42c
iter:  19 23:30:20  -134.218222c -7.21  -4.52c
iter:  20 23:31:25  -134.218219c -7.39  -4.62c
iter:  21 23:32:29  -134.218268c -7.60c -4.74c

Converged after 21 iterations.

Dipole moment: (-154.790598, 1.925266, -0.017689) |e|*Ang

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

Kinetic:       -235.512716
Potential:      +36.816369
External:        +0.000000
XC:             +69.110199
Entropy (-ST):   -2.517635
Local:           -3.373303
--------------------------
Free energy:   -135.477085
Extrapolated:  -134.218268

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48199    1.46666
  0   350     -0.46908    1.41467
  0   351     -0.45136    1.33870
  0   352     -0.42694    1.22653

  1   349     -0.42831    1.23302
  1   350     -0.40918    1.14081
  1   351     -0.37899    0.99076
  1   352     -0.36671    0.92949


Fermi level: -0.38083

No gap

Forces in eV/Ang:
  0 Pd    0.00035    0.03430   -0.01198
  1 Pd   -0.03262    0.02034   -0.02979
  2 Pd    0.00370    0.00565    0.00349
  3 Pd    0.02336    0.02231    0.04396
  4 Au    0.03689   -0.03490   -0.01602
  5 Pd    0.04152    0.00931    0.03555
  6 Pd    0.01668   -0.00294    0.02393
  7 Au    0.00986    0.00167    0.01647
  8 Pd   -0.04242    0.01387    0.01972
  9 Au   -0.01671    0.02979    0.01042
 10 Au    0.00061   -0.00277   -0.04660
 11 Pd   -0.00454    0.02326   -0.03824
 12 Pd   -0.01431   -0.01270    0.05472
 13 Pd   -0.00925    0.03070    0.01176
 14 Pd    0.00437   -0.00443    0.01190
 15 Pd    0.02989   -0.02305   -0.01824
 16 Pd   -0.01023    0.01981   -0.02987
 17 Pd   -0.02975   -0.03031   -0.04523
 18 Pd   -0.00952   -0.00652    0.02212
 19 Au   -0.03570    0.02344    0.03092
 20 Au    0.00167   -0.01305   -0.01058
 21 Pd   -0.00544   -0.02389   -0.00556
 22 Pd   -0.03018    0.02813   -0.01575
 23 Au    0.01470   -0.01955    0.02443
 24 Pd   -0.01934   -0.00446    0.00458
 25 Pd   -0.01697    0.00079   -0.00344
 26 Pd   -0.02310   -0.00706    0.02412
 27 Pd    0.01076   -0.02971    0.01041
 28 Pd    0.01777   -0.01841    0.04623
 29 Pd   -0.00044   -0.03610    0.02940
 30 Pd    0.02593   -0.01541   -0.00087
 31 Pd   -0.00409   -0.01955    0.03178
 32 Pd   -0.03981    0.02123    0.00211
 33 Au    0.00510    0.02394   -0.01824
 34 Pd   -0.00043   -0.01370   -0.03007
 35 Pd    0.00403    0.00650   -0.03893
 36 Pd    0.01710   -0.00097    0.00145
 37 Au   -0.00840   -0.00207    0.02694
 38 Pd    0.02317   -0.01569    0.00317
 39 Au    0.00039   -0.02113    0.02735
 40 Pd    0.00328    0.03532   -0.05632
 41 Pd    0.01625    0.01830    0.00480
 42 Pd    0.00090    0.00906   -0.01933
 43 Pd   -0.00468   -0.00057   -0.05740
 44 Pd    0.02222   -0.01082   -0.00172
 45 Pd    0.03426   -0.00087    0.00437
 46 Pd   -0.00927   -0.00659    0.03586

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286946   -0.044097   10.067166    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.167884    2.137865   10.042995    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.552916    4.031038   10.799584    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805835    1.838161   10.794574    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280317    3.696790   11.361086    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.434456    1.460481   11.499196    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944960    3.348433   12.466219    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.147257    1.110282   12.457310    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686437    2.927414   13.254324    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.923072    0.735932   13.251497    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.375051    2.565137   14.099869    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592421    0.348828   14.080566    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072609    2.212223   14.967676    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279024   -0.031205   14.941836    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.826993    1.831749   15.757544    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598486    4.039601   15.765087    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511808    1.435206   16.529995    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317286    3.682646   16.619101    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.159947    1.080211   17.464053    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.951075    3.321724   17.574936    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.864610    0.757341   18.334991    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686294    2.951537   18.196567    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582427    0.358449   18.898206    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.321296    2.565067   18.986411    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894438    4.384828   10.102842    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693688    6.574150   10.097932    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.190216    8.404833   10.787276    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372694    6.265369   10.798080    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.866861    8.068999   11.506487    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071184    5.902538   11.537195    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.514385    7.723101   12.482383    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.728174    5.525009   12.472425    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295678    7.309359   13.253012    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.477664    5.146831   13.253662    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.978125    6.949817   14.063057    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182181    4.780308   14.104920    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673127    6.610567   14.937018    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.875968    4.400895   14.953120    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379349    6.210015   15.742646    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.176216    8.412350   15.758194    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.067557    5.817715   16.618058    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.900769    8.035400   16.504607    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.795261    5.507257   17.457694    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583540    7.665308   17.448919    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491610    5.145793   18.163045    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269537    7.286238   18.178784    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.999598    7.023707   18.879423    ( 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 23:34:03  -134.284767  -3.30
iter:   2 23:35:08  -134.969980  -3.34  -2.85
iter:   3 23:36:12  -134.254226  -3.61  -2.30
iter:   4 23:37:17  -134.225514  -4.67  -3.00
iter:   5 23:38:22  -134.224641c -5.32  -3.42
iter:   6 23:39:21  -134.224189c -5.43  -3.61
iter:   7 23:40:21  -134.223879c -5.55  -3.74
iter:   8 23:41:26  -134.223875c -5.90  -3.87
iter:   9 23:42:31  -134.225183c -6.06  -3.95
iter:  10 23:43:35  -134.223830c -6.24  -3.69
iter:  11 23:44:39  -134.223763c -6.37  -4.17c
iter:  12 23:45:43  -134.223843c -6.77  -4.32c
iter:  13 23:46:48  -134.223747c -7.14  -4.43c
iter:  14 23:47:52  -134.223804c -7.20  -4.51c
iter:  15 23:48:56  -134.223753c -7.23  -4.68c
iter:  16 23:50:01  -134.223808c -7.55c -4.74c

Converged after 16 iterations.

Dipole moment: (-155.201313, 1.631821, -0.016851) |e|*Ang

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

Kinetic:       -235.583871
Potential:      +36.862908
External:        +0.000000
XC:             +69.117904
Entropy (-ST):   -2.518080
Local:           -3.361709
--------------------------
Free energy:   -135.482848
Extrapolated:  -134.223808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48209    1.46649
  0   350     -0.46885    1.41313
  0   351     -0.45219    1.34178
  0   352     -0.42773    1.22961

  1   349     -0.42881    1.23475
  1   350     -0.40956    1.14198
  1   351     -0.37921    0.99118
  1   352     -0.36723    0.93137


Fermi level: -0.38097

No gap

Forces in eV/Ang:
  0 Pd    0.00075    0.01206   -0.00050
  1 Pd   -0.00507    0.00865   -0.01565
  2 Pd    0.00318    0.00123    0.00197
  3 Pd    0.00654    0.00855    0.02899
  4 Au    0.01451   -0.01089   -0.01320
  5 Pd    0.01377    0.00359    0.02001
  6 Pd    0.01129   -0.00820    0.00295
  7 Au    0.02169   -0.00781   -0.00697
  8 Pd   -0.00985    0.01775    0.01564
  9 Au   -0.00976    0.00039    0.01999
 10 Au   -0.00862    0.00640   -0.03158
 11 Pd   -0.00415    0.00138   -0.01301
 12 Pd   -0.00858   -0.00225    0.02911
 13 Pd   -0.00800    0.00943    0.00431
 14 Pd   -0.00227    0.00030    0.00207
 15 Pd    0.00701   -0.00299   -0.00830
 16 Pd   -0.00492    0.01147   -0.00877
 17 Pd   -0.01150   -0.00803   -0.02610
 18 Pd   -0.01191   -0.00647    0.02067
 19 Au   -0.03005    0.02214    0.02277
 20 Au   -0.00737   -0.00204   -0.00809
 21 Pd   -0.00124    0.00185   -0.01530
 22 Pd   -0.01142    0.01505   -0.01675
 23 Au    0.01189   -0.01552    0.00193
 24 Pd   -0.01142   -0.00319    0.01132
 25 Pd   -0.01113    0.00342    0.00782
 26 Pd   -0.00404   -0.00468    0.02129
 27 Pd    0.00345   -0.01002   -0.01196
 28 Pd    0.00582   -0.00791    0.03645
 29 Pd   -0.00333   -0.01312    0.01689
 30 Pd    0.01264   -0.00449   -0.02084
 31 Pd    0.00592   -0.01465   -0.00433
 32 Pd   -0.01138    0.01264    0.01258
 33 Au    0.00034    0.00187   -0.00328
 34 Pd   -0.00132    0.01019   -0.01058
 35 Pd    0.00515    0.00063   -0.01938
 36 Pd    0.00639    0.00985   -0.01136
 37 Au   -0.00544   -0.00311    0.01511
 38 Pd    0.00963   -0.00773    0.00176
 39 Au   -0.00606   -0.00771   -0.00397
 40 Pd    0.00248    0.01477   -0.02537
 41 Pd    0.01333    0.00062    0.00277
 42 Pd    0.00356    0.00228   -0.01271
 43 Pd    0.00615    0.00058   -0.03866
 44 Pd    0.01480   -0.00946   -0.01910
 45 Pd    0.00832   -0.00979    0.00267
 46 Pd   -0.00367   -0.01422    0.00379

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    25.825    25.825   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    114.052   114.052   1.2% |
Hamiltonian:                                17.754     0.097   0.0% |
 Atomic:                                     2.352     1.498   0.0% |
  XC Correction:                             0.854     0.854   0.0% |
 Calculate atomic Hamiltonians:             10.561    10.561   0.1% |
 Communicate:                                0.009     0.009   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 4.687     4.687   0.1% |
LCAO initialization:                       105.227     0.380   0.0% |
 LCAO eigensolver:                           6.370     0.001   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.039     0.039   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.393     0.393   0.0% |
  Potential matrix:                          5.860     5.860   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              97.124    97.124   1.0% |
 Set positions (LCAO WFS):                   1.353     0.294   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.741     0.741   0.0% |
  ST tci:                                    0.254     0.254   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.646     0.646   0.0% |
Redistribute:                                0.045     0.045   0.0% |
SCF-cycle:                                9061.413   528.516   5.6% |-|
 Davidson:                                7395.233  1457.758  15.6% |-----|
  Apply H:                                 757.694   744.475   7.9% |--|
   HMM T:                                   13.219    13.219   0.1% |
  Subspace diag:                          1291.463     0.035   0.0% |
   calc_h_matrix:                          950.893   205.821   2.2% ||
    Apply H:                               745.073   731.642   7.8% |--|
     HMM T:                                 13.431    13.431   0.1% |
   diagonalize:                             23.278    23.278   0.2% |
   rotate_psi:                             317.257   317.257   3.4% ||
  calc. matrices:                         2757.836  1263.876  13.5% |----|
   Apply H:                               1493.959  1467.653  15.7% |-----|
    HMM T:                                  26.306    26.306   0.3% |
  diagonalize:                             555.212   555.212   5.9% |-|
  rotate_psi:                              575.270   575.270   6.1% |-|
 Density:                                  711.490     0.008   0.0% |
  Atomic density matrices:                   1.770     1.770   0.0% |
  Mix:                                     297.924   297.924   3.2% ||
  Multipole moments:                         0.106     0.106   0.0% |
  Pseudo density:                          411.682   411.674   4.4% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              400.063     2.145   0.0% |
  Atomic:                                   47.028    27.486   0.3% |
   XC Correction:                           19.542    19.542   0.2% |
  Calculate atomic Hamiltonians:           242.681   242.681   2.6% ||
  Communicate:                               0.032     0.032   0.0% |
  Poisson:                                   1.097     1.097   0.0% |
  XC 3D grid:                              107.079   107.079   1.1% |
 Orthonormalize:                            26.112     0.003   0.0% |
  calc_s_matrix:                             4.246     4.246   0.0% |
  inverse-cholesky:                          0.395     0.395   0.0% |
  projections:                              14.623    14.623   0.2% |
  rotate_psi_s:                              6.845     6.845   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      43.335    43.335   0.5% |
-------------------------------------------------------------------
Total:                                              9368.299 100.0%

Memory usage: 1.33 GiB
Date: Wed Mar 22 23:50:20 2023
