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

User:   lacmarco@node028.cluster
Date:   Thu Mar 23 12:03:50 2023
Arch:   x86_64
Pid:    60373
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: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.84 MiB
  Calculator: 693.77 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: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 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: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PAu            APd                
          Au             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Au     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Au          
                APd    Pd       Pd                
          Pd                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    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 Au     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 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 12:07:48  -178.430312
iter:   2 12:09:02  -166.306783  -1.30  -1.20
iter:   3 12:10:26  -158.539066  -1.56  -1.27
iter:   4 12:11:47  -143.580140  -0.60  -1.32
iter:   5 12:12:58  -148.307458  -1.61  -1.72
iter:   6 12:14:13  -141.417135  -2.01  -1.70
iter:   7 12:15:35  -139.158159  -2.13  -1.82
iter:   8 12:16:40  -138.825334  -2.62  -1.97
iter:   9 12:17:47  -138.280141  -2.36  -2.01
iter:  10 12:18:51  -138.088770  -2.87  -2.15
iter:  11 12:20:24  -138.330773c -2.95  -2.20
iter:  12 12:21:55  -137.796460  -3.27  -2.21
iter:  13 12:23:09  -137.601104  -2.80  -2.34
iter:  14 12:24:20  -137.567546c -3.38  -2.58
iter:  15 12:25:55  -137.528076c -3.84  -2.64
iter:  16 12:27:12  -137.511772c -3.99  -2.77
iter:  17 12:28:30  -137.515903c -3.92  -2.86
iter:  18 12:29:40  -137.534822c -4.36  -2.92
iter:  19 12:31:01  -137.504330c -4.33  -2.82
iter:  20 12:32:18  -137.504027c -4.57  -3.19
iter:  21 12:33:27  -137.503534c -5.40  -3.39
iter:  22 12:34:34  -137.502358c -5.17  -3.45
iter:  23 12:35:46  -137.501946c -5.49  -3.62
iter:  24 12:37:05  -137.501966c -6.08  -3.73
iter:  25 12:38:18  -137.501896c -6.24  -3.75
iter:  26 12:39:25  -137.501863c -6.37  -3.75
iter:  27 12:40:45  -137.501729c -6.12  -3.86
iter:  28 12:42:00  -137.501733c -6.61  -3.97
iter:  29 12:43:07  -137.501672c -6.74  -4.04c
iter:  30 12:44:29  -137.501710c -6.73  -4.10c
iter:  31 12:45:37  -137.501724c -6.81  -4.18c
iter:  32 12:46:45  -137.501757c -7.19  -4.12c
iter:  33 12:47:48  -137.501749c -7.47c -4.36c

Converged after 33 iterations.

Dipole moment: (-158.307599, -1.063020, 0.108813) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -230.618945
Potential:      +28.482825
External:        +0.000000
XC:             +69.375653
Entropy (-ST):   -2.629627
Local:           -3.426469
--------------------------
Free energy:   -138.816563
Extrapolated:  -137.501749

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40236    1.51693
  0   358     -0.37536    1.41129
  0   359     -0.36711    1.37643
  0   360     -0.33248    1.21915

  1   357     -0.33462    1.22928
  1   358     -0.32529    1.18468
  1   359     -0.30994    1.10960
  1   360     -0.28361    0.97840


Fermi level: -0.28793

No gap

Forces in eV/Ang:
  0 Pd    0.02635   -0.03997    0.39752
  1 Au    0.01150   -0.03442   -0.00933
  2 Au    0.16679   -0.31717   -0.28666
  3 Pd    0.06202   -0.09390    0.14870
  4 Pd   -0.10704   -0.03794   -0.13710
  5 Pd    0.02992    0.00219   -0.28976
  6 Pd    0.00908   -0.03672    0.12630
  7 Pd   -0.12399   -0.03373    0.11450
  8 Pd   -0.01679    0.11448   -0.02571
  9 Pd   -0.21162    0.10960   -0.21246
 10 Pd    0.20538    0.19420   -0.08843
 11 Au    0.22982   -0.04178   -0.31951
 12 Pd   -0.08126    0.09607   -0.33130
 13 Pd    0.21508   -0.19318   -0.30204
 14 Au   -0.37986    0.20733    0.08268
 15 Pd    0.01113    0.36190   -0.07912
 16 Au    0.13029    0.05240    0.34893
 17 Pd    0.00112    0.11628    0.02446
 18 Au    0.23412   -0.05706    0.69688
 19 Pd    0.08078    0.03203    0.37826
 20 Pd    0.09234   -0.10320    0.07715
 21 Pd   -0.02331    0.13620    0.08446
 22 Pd   -0.15478   -0.03330   -0.29314
 23 Pd   -0.08678    0.23394   -0.22684
 24 Pd    0.00599   -0.09758    0.23083
 25 Au   -0.00805    0.18988   -0.06912
 26 Pd   -0.04989   -0.01457    0.11367
 27 Pd    0.09892    0.11446    0.09287
 28 Pd   -0.03386    0.24854   -0.45392
 29 Au   -0.15677   -0.02378   -0.78201
 30 Pd    0.13240    0.09514   -0.01048
 31 Pd   -0.00087   -0.04975    0.14392
 32 Pd   -0.26050    0.07124    0.09653
 33 Pd    0.10553    0.02468    0.26731
 34 Au    0.01759   -0.00724    0.05914
 35 Pd   -0.22356   -0.29726    0.10172
 36 Pd    0.26828   -0.19920    0.01265
 37 Pd    0.11211   -0.11435   -0.13812
 38 Pd   -0.23748    0.03690   -0.07650
 39 Pd   -0.21995    0.05159   -0.06467
 40 Au   -0.01954   -0.12684    0.33265
 41 Pd    0.09368   -0.21328    0.44429
 42 Pd    0.23362   -0.02923    0.30921
 43 Pd   -0.00072   -0.35762    0.30422
 44 Pd    0.00694   -0.01428   -0.13206
 45 Pd   -0.01062   -0.07322    0.00929
 46 Pd   -0.15077    0.01466   -0.32746
 47 Pd   -0.01854    0.13322   -0.33964

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283521   -0.003997   10.039752    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077222    2.195203    9.999067    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.604786    3.999132   10.790720    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799123    1.822814   10.834257    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270182    3.660614   11.625063    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488692    1.465982   11.609798    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.974573    3.294295   12.470790    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166080    1.095949   12.469610    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688835    2.942975   13.274976    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.874165    0.743842   13.256300    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403831    2.584506   14.088090    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.611089    0.362263   14.064982    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067946    2.208252   14.883190    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302393   -0.019318   14.886116    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.754935    1.852937   15.743975    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589220    4.067039   15.727795    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.498729    1.471004   16.589986    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280998    3.676036   16.557539    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.201891    1.093617   17.444168    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981743    3.301171   17.412306    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904562    0.722561   18.201581    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688183    2.945147   18.202312    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572628    0.363111   18.983939    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374615    2.588479   18.990569    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871857    4.387532   10.023083    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.665640    6.614923    9.993088    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.173490    8.426683   10.830753    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393185    6.240941   10.828674    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867872    8.086553   11.593381    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.060395    5.860675   11.560572    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.577277    7.704772   12.457112    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768764    5.491638   12.472552    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.254836    7.335941   13.287199    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496253    5.132640   13.304278    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.975424    6.961652   14.102847    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.156123    4.734004   14.107106    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.693273    6.576016   14.917585    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.882469    4.385855   14.902507    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.359545    6.233184   15.728057    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.156484    8.433298   15.729239    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.074118    5.850369   16.588358    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880627    8.040370   16.599522    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.792213    5.493689   17.405400    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.563966    7.659495   17.404902    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486394    5.128744   18.180661    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279824    7.321494   18.194795    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.163402    4.765197   18.980506    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.971811    6.975698   18.979289    ( 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 12:50:07  -143.202047  -1.47
iter:   2 12:51:17  -165.281906  -1.43  -1.89
iter:   3 12:52:17  -140.348666  -1.86  -1.57
iter:   4 12:53:17  -138.287683  -2.48  -2.10
iter:   5 12:54:15  -137.998922  -3.07  -2.43
iter:   6 12:55:12  -137.954352c -3.04  -2.55
iter:   7 12:56:15  -137.894427c -3.55  -2.58
iter:   8 12:57:17  -137.817671c -3.99  -2.64
iter:   9 12:58:31  -137.807700c -3.86  -2.88
iter:  10 12:59:53  -137.808263c -4.44  -3.01
iter:  11 13:01:06  -137.806240c -4.81  -3.07
iter:  12 13:02:15  -137.802063c -4.51  -3.12
iter:  13 13:03:27  -137.803332c -4.95  -3.31
iter:  14 13:04:44  -137.804601c -5.13  -3.37
iter:  15 13:06:01  -137.801874c -5.57  -3.32
iter:  16 13:07:17  -137.801554c -5.55  -3.54
iter:  17 13:08:32  -137.802356c -5.58  -3.62
iter:  18 13:09:48  -137.800762c -5.65  -3.52
iter:  19 13:11:04  -137.800718c -5.97  -3.83
iter:  20 13:12:19  -137.800822c -6.37  -3.91
iter:  21 13:13:35  -137.800651c -6.30  -3.86
iter:  22 13:14:50  -137.800676c -6.29  -4.07c
iter:  23 13:16:06  -137.800663c -6.73  -4.18c
iter:  24 13:17:21  -137.800659c -6.98  -4.13c
iter:  25 13:18:38  -137.800680c -7.30  -4.28c
iter:  26 13:20:00  -137.800699c -7.09  -4.35c
iter:  27 13:21:17  -137.800737c -7.09  -4.31c
iter:  28 13:22:34  -137.800734c -7.56c -4.58c

Converged after 28 iterations.

Dipole moment: (-153.979938, -0.008299, 0.108011) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -235.372508
Potential:      +32.254148
External:        +0.000000
XC:             +70.063633
Entropy (-ST):   -2.626069
Local:           -3.432973
--------------------------
Free energy:   -139.113769
Extrapolated:  -137.800734

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40880    1.51764
  0   358     -0.37887    1.39987
  0   359     -0.36991    1.36155
  0   360     -0.33581    1.20521

  1   357     -0.33942    1.22244
  1   358     -0.33122    1.18314
  1   359     -0.31625    1.10993
  1   360     -0.28523    0.95529


Fermi level: -0.29418

No gap

Forces in eV/Ang:
  0 Pd    0.04542    0.00378    0.19892
  1 Au    0.01911   -0.03354    0.04746
  2 Au    0.07468    0.01128   -0.17143
  3 Pd    0.00611   -0.02149    0.03440
  4 Pd   -0.02185    0.00109   -0.12717
  5 Pd    0.02186    0.01828   -0.19384
  6 Pd   -0.08723    0.07900   -0.02544
  7 Pd   -0.07134    0.07815   -0.01974
  8 Pd    0.09936   -0.00728    0.01189
  9 Pd    0.01301   -0.03847   -0.00523
 10 Pd   -0.06491   -0.04334    0.04372
 11 Au   -0.01542    0.07281    0.10162
 12 Pd   -0.11939   -0.00216    0.07361
 13 Pd   -0.02367    0.08215    0.16042
 14 Au    0.06325   -0.08929   -0.00499
 15 Pd   -0.00812   -0.06292    0.00461
 16 Au    0.05796   -0.07579   -0.20224
 17 Pd    0.04322   -0.07610   -0.05762
 18 Au    0.07142   -0.01836    0.30857
 19 Pd    0.03190    0.00179    0.24128
 20 Pd    0.04672   -0.02164    0.05222
 21 Pd   -0.03352    0.08661    0.03158
 22 Pd   -0.07624    0.01116   -0.04777
 23 Pd   -0.05927    0.20152   -0.03470
 24 Pd    0.09918   -0.09561    0.16600
 25 Au    0.00875   -0.00861    0.04623
 26 Pd   -0.03784    0.02063    0.04508
 27 Pd   -0.07529   -0.02140    0.04879
 28 Pd   -0.04357    0.02425   -0.23772
 29 Au   -0.02404    0.01683   -0.26042
 30 Pd   -0.05221   -0.07490   -0.05729
 31 Pd    0.01338    0.07977   -0.05696
 32 Pd    0.09708   -0.11959   -0.00352
 33 Pd    0.01344   -0.02180   -0.09211
 34 Au   -0.08272   -0.02680   -0.05377
 35 Pd    0.05000    0.10128   -0.03513
 36 Pd   -0.03753    0.05316    0.01489
 37 Pd   -0.06547    0.08549    0.06105
 38 Pd    0.06504    0.05660    0.04586
 39 Pd   -0.03997    0.00077    0.00053
 40 Au    0.06397   -0.04993   -0.16441
 41 Pd    0.09251   -0.01275   -0.12789
 42 Pd    0.07217   -0.07617    0.18563
 43 Pd    0.06887   -0.08050    0.15812
 44 Pd    0.00826   -0.00788   -0.02761
 45 Pd   -0.04756   -0.03475    0.00952
 46 Pd   -0.12760   -0.01257   -0.05951
 47 Pd   -0.02433    0.04237   -0.03223

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289284   -0.004468   10.071348    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.079656    2.190611   10.004258    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.617043    3.993269   10.764751    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801216    1.818251   10.841523    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265283    3.659884   11.607501    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491854    1.468112   11.581208    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964850    3.302459   12.470740    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155167    1.104083   12.469943    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699764    2.944727   13.275749    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.870877    0.741933   13.250917    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401072    2.583949   14.091073    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.614512    0.369608   14.069347    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052527    2.210171   14.884102    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304546   -0.014323   14.897567    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.753573    1.847447   15.745270    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588547    4.068033   15.726536    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.508261    1.463558   16.574833    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285942    3.669996   16.551532    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.215296    1.090242   17.494990    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987194    3.302097   17.448290    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911959    0.717773   18.209262    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683843    2.958073   18.207810    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560463    0.363630   18.971897    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365914    2.616686   18.981508    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883279    4.374451   10.047177    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666454    6.618222    9.996793    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.168058    8.428702   10.838445    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386845    6.241085   10.836320    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862150    8.094914   11.556098    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.054126    5.862054   11.513311    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.574319    7.698392   12.450356    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.770267    5.499595   12.469313    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.260014    7.323936   13.288974    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500160    5.130715   13.299818    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.966406    6.958439   14.098060    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.156775    4.738832   14.105400    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.695047    6.577577   14.919565    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.877544    4.393007   14.906343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.361595    6.240457   15.731552    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.146979    8.434548   15.727842    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.080959    5.841828   16.577144    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893266    8.034112   16.594979    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.805691    5.484362   17.433495    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571787    7.642274   17.429753    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487490    5.127525   18.174542    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274172    7.315889   18.196088    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.145482    4.764097   18.966354    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.968624    6.983522   18.967967    ( 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 13:24:24  -139.294322  -2.05
iter:   2 13:25:25  -141.987044  -2.11  -2.18
iter:   3 13:26:34  -139.778695  -2.42  -2.00
iter:   4 13:27:50  -137.992303  -3.12  -2.17
iter:   5 13:29:02  -137.917586  -3.63  -2.80
iter:   6 13:30:14  -137.907328c -4.20  -2.95
iter:   7 13:31:27  -137.902291c -4.51  -3.07
iter:   8 13:32:40  -137.897532c -4.46  -3.14
iter:   9 13:33:52  -137.896948c -4.90  -3.28
iter:  10 13:35:03  -137.895984c -5.23  -3.38
iter:  11 13:36:16  -137.896220c -5.24  -3.49
iter:  12 13:37:33  -137.895431c -5.40  -3.60
iter:  13 13:38:49  -137.895420c -5.93  -3.75
iter:  14 13:40:00  -137.895404c -5.99  -3.84
iter:  15 13:41:10  -137.895248c -5.92  -3.92
iter:  16 13:42:20  -137.895141c -6.38  -4.08c
iter:  17 13:43:31  -137.895219c -6.58  -4.18c
iter:  18 13:44:41  -137.895058c -6.70  -4.09c
iter:  19 13:45:51  -137.895000c -6.95  -4.18c
iter:  20 13:46:59  -137.894985c -7.22  -4.42c
iter:  21 13:48:03  -137.894967c -7.40c -4.46c

Converged after 21 iterations.

Dipole moment: (-154.781692, -0.586309, 0.107267) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -237.373261
Potential:      +33.781688
External:        +0.000000
XC:             +70.449602
Entropy (-ST):   -2.614147
Local:           -3.445922
--------------------------
Free energy:   -139.202040
Extrapolated:  -137.894967

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41652    1.51847
  0   358     -0.38441    1.39162
  0   359     -0.37347    1.34436
  0   360     -0.34064    1.19246

  1   357     -0.34508    1.21374
  1   358     -0.33652    1.17252
  1   359     -0.31967    1.08979
  1   360     -0.28878    0.93565


Fermi level: -0.30167

No gap

Forces in eV/Ang:
  0 Pd    0.03931   -0.00301    0.03387
  1 Au    0.02663   -0.01453    0.02519
  2 Au    0.01536    0.04027   -0.09674
  3 Pd    0.00106    0.02598    0.01524
  4 Pd    0.00934    0.01624   -0.05946
  5 Pd   -0.02946   -0.00907   -0.05898
  6 Pd   -0.04430    0.05149    0.03842
  7 Pd   -0.02593    0.03365    0.06456
  8 Pd    0.02385    0.01416   -0.03392
  9 Pd    0.03439   -0.01210    0.05097
 10 Pd   -0.05818   -0.00672   -0.04331
 11 Au   -0.06506   -0.03608   -0.07997
 12 Pd    0.00293   -0.00835    0.14184
 13 Pd   -0.02891    0.03208    0.11972
 14 Au    0.00680   -0.02025    0.01212
 15 Pd   -0.01153   -0.07838    0.01108
 16 Au    0.05720   -0.04138   -0.01250
 17 Pd    0.03890   -0.07635   -0.06299
 18 Au   -0.02795    0.02140    0.18009
 19 Pd    0.03010   -0.02477    0.12311
 20 Pd    0.03177    0.00353    0.00821
 21 Pd    0.01587   -0.02868   -0.01290
 22 Pd    0.00149    0.06302   -0.03434
 23 Pd   -0.08316    0.08000   -0.03244
 24 Pd    0.10568   -0.08403    0.05431
 25 Au    0.00728   -0.04886   -0.00803
 26 Pd   -0.03211    0.01668    0.01675
 27 Pd   -0.06560   -0.03922   -0.00616
 28 Pd   -0.01685   -0.01346   -0.05036
 29 Au    0.02173    0.01993   -0.10182
 30 Pd   -0.08060    0.00230    0.10054
 31 Pd   -0.01390    0.04728   -0.02168
 32 Pd    0.04287   -0.03665   -0.02580
 33 Pd   -0.01617   -0.03454   -0.07964
 34 Au    0.01015    0.04972   -0.15631
 35 Pd    0.02520    0.06972   -0.10755
 36 Pd   -0.05054    0.05749    0.02156
 37 Pd   -0.00733   -0.00851    0.07258
 38 Pd    0.05124   -0.01126    0.01360
 39 Pd    0.02909    0.01804    0.04821
 40 Au    0.06141    0.00589   -0.07075
 41 Pd    0.04179   -0.02824   -0.16885
 42 Pd   -0.02438   -0.01419    0.09292
 43 Pd    0.02388    0.03931    0.09499
 44 Pd    0.00518   -0.00193   -0.00326
 45 Pd    0.02689   -0.03783    0.01522
 46 Pd   -0.05769    0.02877   -0.00696
 47 Pd   -0.04473   -0.02145   -0.01516

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298400   -0.005707   10.096062    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.085100    2.185822   10.010389    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.627158    3.992670   10.734074    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803163    1.819067   10.849186    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263131    3.661610   11.588493    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488982    1.467635   11.555329    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953707    3.313674   12.478568    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144560    1.112500   12.481919    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708085    2.949332   13.270352    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.871942    0.740709   13.253682    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393508    2.585348   14.084278    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.608899    0.366516   14.054124    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.045122    2.211025   14.902365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303902   -0.009748   14.917335    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.748761    1.844729   15.748910    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586581    4.061088   15.726639    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.523308    1.454478   16.571095    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294283    3.656876   16.539265    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.219985    1.091364   17.555453    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995473    3.299022   17.488798    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921515    0.714803   18.214994    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684137    2.961073   18.209344    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553227    0.373382   18.957106    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.347721    2.644950   18.969246    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.905105    4.354057   10.069529    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.667852    6.614566    9.996174    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.159900    8.432024   10.846044    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375056    6.236527   10.839978    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856508    8.099898   11.525499    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.052646    5.865484   11.465624    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.562096    7.697296   12.463194    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768709    5.509872   12.466467    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.265440    7.313875   13.287005    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500775    5.124743   13.288973    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.964320    6.964814   14.072017    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.157939    4.747848   14.089026    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.691551    6.584594   14.924024    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875793    4.393188   14.917598    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367303    6.242365   15.734169    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.144370    8.438673   15.733972    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.093409    5.837262   16.565667    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.906718    8.023930   16.572424    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.810973    5.477630   17.464808    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578980    7.635996   17.459908    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488887    5.126488   18.169511    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.275818    7.306424   18.199195    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.126407    4.768382   18.954504    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.959884    6.985397   18.955884    ( 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 13:49:44  -139.006577  -2.02
iter:   2 13:50:52  -138.760163  -2.31  -2.22
iter:   3 13:51:56  -138.457299  -2.97  -2.35
iter:   4 13:53:05  -137.988743  -3.54  -2.38
iter:   5 13:54:13  -137.967843  -4.11  -2.88
iter:   6 13:55:24  -137.958757c -4.19  -3.00
iter:   7 13:56:35  -137.954776c -4.52  -3.11
iter:   8 13:57:45  -137.953291c -4.60  -3.24
iter:   9 13:58:56  -137.952520c -4.96  -3.38
iter:  10 14:00:06  -137.952077c -5.01  -3.49
iter:  11 14:01:16  -137.952805c -5.39  -3.67
iter:  12 14:02:26  -137.952786c -5.54  -3.57
iter:  13 14:03:36  -137.951861c -5.99  -3.70
iter:  14 14:04:45  -137.951744c -5.86  -3.85
iter:  15 14:05:48  -137.951591c -6.13  -4.04c
iter:  16 14:06:47  -137.951585c -6.43  -4.15c
iter:  17 14:07:46  -137.951535c -6.71  -4.21c
iter:  18 14:08:47  -137.951583c -6.86  -4.27c
iter:  19 14:09:44  -137.951487c -6.82  -4.30c
iter:  20 14:10:41  -137.951514c -7.22  -4.43c
iter:  21 14:11:43  -137.951509c -7.45c -4.58c

Converged after 21 iterations.

Dipole moment: (-155.815129, -1.004343, 0.106217) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -239.261484
Potential:      +35.235480
External:        +0.000000
XC:             +70.807915
Entropy (-ST):   -2.600943
Local:           -3.432948
--------------------------
Free energy:   -139.251980
Extrapolated:  -137.951509

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42543    1.51493
  0   358     -0.39528    1.39581
  0   359     -0.37876    1.32397
  0   360     -0.34790    1.17982

  1   357     -0.35321    1.20535
  1   358     -0.34430    1.16234
  1   359     -0.32494    1.06691
  1   360     -0.29530    0.91894


Fermi level: -0.31154

No gap

Forces in eV/Ang:
  0 Pd    0.00196   -0.02577   -0.04190
  1 Au    0.02292    0.00721    0.02135
  2 Au    0.00750    0.01045   -0.01926
  3 Pd   -0.01069    0.02284    0.00938
  4 Pd    0.02738    0.00262   -0.02314
  5 Pd   -0.03291    0.00399    0.01187
  6 Pd    0.00248   -0.00320    0.07480
  7 Pd    0.02403    0.00048    0.10196
  8 Pd   -0.05655    0.03064   -0.03916
  9 Pd   -0.02555    0.05947    0.04932
 10 Pd   -0.01621   -0.01024   -0.04744
 11 Au   -0.03857    0.04635   -0.05028
 12 Pd    0.03630   -0.00328    0.10150
 13 Pd    0.00064   -0.00988    0.07003
 14 Au    0.04868   -0.00266    0.00237
 15 Pd   -0.00100   -0.02353   -0.00705
 16 Au   -0.01324   -0.02819   -0.02422
 17 Pd    0.04241    0.00400   -0.04835
 18 Au   -0.03234    0.00934    0.06350
 19 Pd   -0.01238   -0.00415    0.03446
 20 Pd    0.00843   -0.01030   -0.02066
 21 Pd    0.01797   -0.06969   -0.02827
 22 Pd    0.02413    0.03146   -0.01134
 23 Pd   -0.05420   -0.01474    0.02942
 24 Pd    0.04741   -0.04352   -0.04027
 25 Au    0.00843   -0.02368   -0.02222
 26 Pd   -0.00773    0.01438    0.00846
 27 Pd   -0.02810   -0.00646   -0.02518
 28 Pd   -0.00063   -0.03668   -0.00874
 29 Au    0.03346   -0.00122   -0.01499
 30 Pd   -0.00448    0.00487    0.06803
 31 Pd   -0.00551   -0.02048    0.01535
 32 Pd   -0.04369    0.04886   -0.00707
 33 Pd   -0.05887    0.00400   -0.01121
 34 Au    0.00254   -0.01894   -0.09656
 35 Pd    0.01788    0.01090   -0.06584
 36 Pd    0.00873   -0.04209    0.04646
 37 Pd    0.02465   -0.00481    0.02870
 38 Pd    0.00870   -0.04998   -0.02950
 39 Pd    0.03048   -0.00267    0.05532
 40 Au    0.01718    0.00003   -0.05820
 41 Pd   -0.00267    0.00267   -0.07759
 42 Pd   -0.05017    0.03252   -0.00221
 43 Pd   -0.00948    0.06910    0.02194
 44 Pd   -0.01889    0.02421   -0.02130
 45 Pd    0.05330    0.01198   -0.00619
 46 Pd    0.01707    0.02438    0.00630
 47 Pd   -0.01123   -0.01953   -0.01333

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301672   -0.009492   10.101905    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.089732    2.184887   10.015421    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.632677    3.992512   10.720016    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802619    1.821337   10.853525    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265281    3.662156   11.578100    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484623    1.468432   11.545940    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949929    3.317068   12.490236    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143366    1.115769   12.498108    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704347    2.954799   13.264142    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.867988    0.748056   13.259570    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389500    2.584437   14.076989    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.603485    0.373175   14.044604    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.045496    2.211228   14.919431    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304478   -0.009410   14.932469    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.753430    1.843075   15.750333    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585918    4.057092   15.725420    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.526649    1.447565   16.564864    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302530    3.653641   16.529230    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.219371    1.092176   17.586610    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996688    3.298009   17.508843    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926096    0.711846   18.214956    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685776    2.954985   18.207022    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552520    0.379680   18.949958    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.335032    2.654345   18.968605    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.918070    4.341516   10.073566    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.669396    6.611463    9.993686    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156109    8.434970   10.850281    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.367817    6.234851   10.838909    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.854162    8.097912   11.510663    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.055441    5.866279   11.444132    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558499    7.696694   12.473722    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767909    5.510739   12.467471    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.261471    7.316102   13.286075    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493979    5.123668   13.284686    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.962645    6.963135   14.052917    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160391    4.751726   14.076647    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.692570    6.580619   14.931458    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.877925    4.393711   14.924316    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369760    6.237525   15.731380    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.145889    8.439495   15.742251    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.099537    5.834633   16.553962    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.911602    8.020728   16.557069    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.808156    5.478779   17.476581    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580659    7.640283   17.474031    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486908    5.129216   18.164396    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282178    7.304882   18.199292    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.121206    4.772339   18.949902    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.955935    6.984762   18.949133    ( 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 14:13:23  -138.176381  -2.58
iter:   2 14:14:40  -140.263083  -2.74  -2.58
iter:   3 14:15:56  -138.079210  -3.06  -2.11
iter:   4 14:17:11  -137.975098  -3.91  -2.77
iter:   5 14:18:30  -137.975450c -4.42  -3.26
iter:   6 14:19:50  -137.971077c -4.82  -3.24
iter:   7 14:21:08  -137.970231c -4.92  -3.41
iter:   8 14:22:24  -137.969935c -5.29  -3.57
iter:   9 14:23:40  -137.969918c -5.51  -3.67
iter:  10 14:24:57  -137.970140c -5.62  -3.70
iter:  11 14:26:13  -137.969351c -5.89  -3.70
iter:  12 14:27:29  -137.969117c -6.08  -3.98
iter:  13 14:28:45  -137.969079c -6.42  -3.92
iter:  14 14:30:00  -137.969030c -6.66  -4.13c
iter:  15 14:31:16  -137.969014c -6.79  -4.22c
iter:  16 14:32:32  -137.969037c -6.85  -4.24c
iter:  17 14:33:47  -137.969027c -7.03  -4.37c
iter:  18 14:35:03  -137.968998c -7.39  -4.47c
iter:  19 14:36:17  -137.969048c -7.44c -4.50c

Converged after 19 iterations.

Dipole moment: (-155.565044, -0.896357, 0.103906) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -240.420806
Potential:      +36.174363
External:        +0.000000
XC:             +71.006964
Entropy (-ST):   -2.595132
Local:           -3.432003
--------------------------
Free energy:   -139.266614
Extrapolated:  -137.969048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43140    1.51622
  0   358     -0.40231    1.40176
  0   359     -0.38198    1.31321
  0   360     -0.35269    1.17578

  1   357     -0.35781    1.20047
  1   358     -0.34869    1.15636
  1   359     -0.32861    1.05720
  1   360     -0.29914    0.91012


Fermi level: -0.31716

No gap

Forces in eV/Ang:
  0 Pd   -0.01002   -0.00479   -0.02044
  1 Au    0.00018    0.00086    0.03088
  2 Au    0.01582   -0.00629    0.01055
  3 Pd   -0.00455   -0.00750    0.00732
  4 Pd    0.02115   -0.00027   -0.00206
  5 Pd    0.00180   -0.00697    0.02615
  6 Pd    0.00761   -0.00515    0.03125
  7 Pd    0.00891   -0.01221    0.03933
  8 Pd   -0.04828    0.02956   -0.02760
  9 Pd   -0.02490    0.02374    0.03509
 10 Pd    0.00650    0.01545   -0.02952
 11 Au   -0.01531   -0.00592   -0.04408
 12 Pd    0.03663   -0.00124    0.08186
 13 Pd    0.00121   -0.02868    0.04085
 14 Au    0.01727    0.02088    0.00422
 15 Pd    0.01789   -0.01932    0.00179
 16 Au    0.01157    0.02868    0.00034
 17 Pd   -0.01048    0.00644    0.01013
 18 Au   -0.03911    0.02137    0.01715
 19 Pd   -0.01218   -0.00310    0.00279
 20 Pd   -0.00240   -0.00513   -0.00752
 21 Pd    0.00134   -0.03206   -0.02284
 22 Pd    0.02189   -0.00322    0.01351
 23 Pd   -0.02093   -0.03089    0.02008
 24 Pd    0.00353   -0.00804   -0.04729
 25 Au    0.00300   -0.01040   -0.00793
 26 Pd    0.00077    0.00371    0.01574
 27 Pd    0.01993    0.00520   -0.01251
 28 Pd    0.00659   -0.01815    0.01782
 29 Au    0.00873   -0.01571    0.00693
 30 Pd    0.00107    0.02410    0.02653
 31 Pd    0.00282   -0.03201   -0.01267
 32 Pd   -0.03426    0.04402    0.00316
 33 Pd   -0.02374   -0.00017   -0.00571
 34 Au    0.00094    0.01739   -0.04323
 35 Pd   -0.01815   -0.01058   -0.05138
 36 Pd   -0.00076   -0.00909    0.03069
 37 Pd    0.02939   -0.01812    0.02006
 38 Pd    0.00501   -0.03349   -0.02119
 39 Pd    0.02275   -0.01696    0.02192
 40 Au   -0.01168    0.01013   -0.02102
 41 Pd   -0.02079   -0.00470   -0.03113
 42 Pd   -0.02879    0.02309   -0.01754
 43 Pd   -0.00693    0.04270    0.00121
 44 Pd   -0.01258    0.02356   -0.02103
 45 Pd    0.02981    0.01032   -0.01376
 46 Pd    0.02733    0.01257    0.00253
 47 Pd    0.01402   -0.01277   -0.00684

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301713   -0.011203   10.103028    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.091298    2.184331   10.021885    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.637445    3.991618   10.715442    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801907    1.820629   10.856266    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268675    3.662294   11.573335    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483898    1.467820   11.544738    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948930    3.318232   12.497823    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143417    1.115820   12.508220    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697457    2.960602   13.258474    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.863402    0.753107   13.266245    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388591    2.586028   14.071059    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.599569    0.374850   14.036413    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049556    2.211104   14.937006    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304580   -0.012591   14.944486    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.757775    1.844712   15.751345    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588237    4.052471   15.725389    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.530088    1.448943   16.561059    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303820    3.652725   16.527200    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.214356    1.095327   17.601807    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995707    3.297263   17.517886    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.927634    0.710007   18.214494    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686061    2.949636   18.203427    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554587    0.381172   18.949232    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.327632    2.654964   18.970790    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.923470    4.335617   10.069873    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.670365    6.608987    9.992326    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.154667    8.436576   10.854331    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.367804    6.234880   10.837376    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.853939    8.095086   11.506209    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.057176    5.864426   11.435755    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.556971    7.699247   12.480020    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768224    5.507290   12.465269    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.256465    7.321727   13.286232    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488833    5.123041   13.281593    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.961418    6.965016   14.040491    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.158927    4.752399   14.065198    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.692325    6.578847   14.938180    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.882087    4.392108   14.929856    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371899    6.231957   15.728044    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.149129    8.437316   15.747782    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.100349    5.834783   16.545846    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.911082    8.018865   16.546740    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.804064    5.481552   17.479677    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580937    7.646684   17.480192    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484642    5.133295   18.159553    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.287772    7.305457   18.197455    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.122136    4.775176   18.948176    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.956525    6.983222   18.945741    ( 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 14:38:15  -138.015146  -2.93
iter:   2 14:40:01  -138.494766  -3.42  -2.93
iter:   3 14:41:17  -137.985872  -3.74  -2.39
iter:   4 14:42:23  -137.976814  -4.64  -3.19
iter:   5 14:43:30  -137.975713c -5.07  -3.44
iter:   6 14:44:41  -137.975467c -5.14  -3.50
iter:   7 14:45:58  -137.974869c -5.33  -3.63
iter:   8 14:47:18  -137.974921c -5.62  -3.80
iter:   9 14:48:34  -137.976960c -5.73  -3.90
iter:  10 14:49:42  -137.974800c -5.95  -3.58
iter:  11 14:50:53  -137.974608c -6.19  -4.03c
iter:  12 14:52:14  -137.974627c -6.41  -4.19c
iter:  13 14:54:16  -137.974541c -6.85  -4.31c
iter:  14 14:55:57  -137.974550c -7.07  -4.39c
iter:  15 14:57:38  -137.974633c -6.75  -4.50c
iter:  16 14:59:03  -137.974532c -7.18  -4.36c
iter:  17 15:00:14  -137.974541c -7.49c -4.45c

Converged after 17 iterations.

Dipole moment: (-155.168324, -0.574744, 0.103744) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -240.802280
Potential:      +36.484689
External:        +0.000000
XC:             +71.070587
Entropy (-ST):   -2.593379
Local:           -3.430848
--------------------------
Free energy:   -139.271230
Extrapolated:  -137.974541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43350    1.51834
  0   358     -0.40480    1.40580
  0   359     -0.38311    1.31142
  0   360     -0.35474    1.17835

  1   357     -0.35907    1.19921
  1   358     -0.34949    1.15282
  1   359     -0.32905    1.05179
  1   360     -0.30013    0.90747


Fermi level: -0.31869

No gap

Forces in eV/Ang:
  0 Pd   -0.01331    0.00575    0.00169
  1 Au   -0.00587   -0.00346    0.02963
  2 Au    0.00988   -0.01247    0.00833
  3 Pd    0.00252   -0.01526    0.00688
  4 Pd   -0.00065   -0.00416    0.00538
  5 Pd    0.01236    0.00165    0.02293
  6 Pd    0.00645   -0.01215   -0.00122
  7 Pd    0.00053   -0.00257    0.01289
  8 Pd   -0.00876   -0.00660    0.00486
  9 Pd   -0.01273    0.00563    0.01536
 10 Pd    0.01785    0.00496    0.00200
 11 Au    0.00543    0.01013   -0.00129
 12 Pd    0.00048    0.00229    0.01733
 13 Pd    0.00318   -0.00818   -0.00034
 14 Au    0.00886   -0.00104    0.00324
 15 Pd    0.01235    0.00788   -0.01004
 16 Au   -0.01266    0.01415    0.00321
 17 Pd   -0.01804    0.02532    0.02881
 18 Au   -0.00030    0.00378    0.00103
 19 Pd   -0.00666    0.00309   -0.02065
 20 Pd   -0.01198    0.00219   -0.01266
 21 Pd   -0.00725    0.00982   -0.01044
 22 Pd    0.01198   -0.01914   -0.00797
 23 Pd   -0.00032   -0.00835    0.00949
 24 Pd   -0.01516    0.00776   -0.02541
 25 Au    0.00763   -0.00557    0.00540
 26 Pd    0.00900   -0.00866    0.01875
 27 Pd    0.02417    0.00924    0.00141
 28 Pd    0.00445   -0.00435    0.02301
 29 Au    0.00468   -0.01081    0.00978
 30 Pd    0.00905   -0.00181   -0.01208
 31 Pd    0.00005   -0.00803   -0.00976
 32 Pd   -0.01518    0.01017    0.01465
 33 Pd   -0.00100    0.01255    0.00265
 34 Au   -0.00202   -0.01314   -0.00748
 35 Pd   -0.01189   -0.01415    0.00734
 36 Pd   -0.00144   -0.00774   -0.00573
 37 Pd   -0.00126    0.01167   -0.00500
 38 Pd   -0.00473   -0.00890   -0.01458
 39 Pd    0.00166   -0.00037   -0.00694
 40 Au   -0.01598   -0.01230   -0.01010
 41 Pd   -0.01231    0.02242    0.02237
 42 Pd    0.00107   -0.00123   -0.02908
 43 Pd   -0.00401    0.00980   -0.01743
 44 Pd    0.00119    0.00359   -0.01048
 45 Pd   -0.00429    0.01249   -0.01927
 46 Pd    0.01353   -0.00064   -0.01115
 47 Pd    0.02234   -0.00470   -0.01577

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    30.316    30.315   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    130.572   130.572   1.2% |
Hamiltonian:                                23.801     0.114   0.0% |
 Atomic:                                     4.649     3.143   0.0% |
  XC Correction:                             1.506     1.506   0.0% |
 Calculate atomic Hamiltonians:             13.624    13.624   0.1% |
 Communicate:                                0.096     0.096   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 5.263     5.263   0.0% |
LCAO initialization:                       128.921     0.532   0.0% |
 LCAO eigensolver:                          10.608     0.002   0.0% |
  Calculate projections:                     0.059     0.059   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 0.728     0.728   0.0% |
  Orbital Layouts:                           0.489     0.489   0.0% |
  Potential matrix:                          9.236     9.236   0.1% |
  Sum over cells:                            0.051     0.051   0.0% |
 LCAO to grid:                             115.176   115.176   1.1% |
 Set positions (LCAO WFS):                   2.605     0.802   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.277     1.277   0.0% |
  ST tci:                                    0.422     0.422   0.0% |
  mktci:                                     0.101     0.101   0.0% |
PWDescriptor:                                0.612     0.612   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                               10242.875   260.127   2.5% ||
 Davidson:                                8671.114  1560.213  14.7% |-----|
  Apply H:                                 899.322   882.568   8.3% |--|
   HMM T:                                   16.754    16.754   0.2% |
  Subspace diag:                          1504.020     0.041   0.0% |
   calc_h_matrix:                         1134.279   249.018   2.3% ||
    Apply H:                               885.261   866.277   8.2% |--|
     HMM T:                                 18.984    18.984   0.2% |
   diagonalize:                             31.118    31.118   0.3% |
   rotate_psi:                             338.582   338.582   3.2% ||
  calc. matrices:                         3255.140  1494.452  14.1% |-----|
   Apply H:                               1760.688  1727.898  16.3% |------|
    HMM T:                                  32.790    32.790   0.3% |
  diagonalize:                             780.937   780.937   7.4% |--|
  rotate_psi:                              671.481   671.481   6.3% |--|
 Density:                                  832.546     0.008   0.0% |
  Atomic density matrices:                   2.999     2.999   0.0% |
  Mix:                                     313.904   313.904   3.0% ||
  Multipole moments:                         0.137     0.137   0.0% |
  Pseudo density:                          515.497   515.490   4.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              449.930     2.386   0.0% |
  Atomic:                                   80.903    48.580   0.5% |
   XC Correction:                           32.323    32.323   0.3% |
  Calculate atomic Hamiltonians:           242.703   242.703   2.3% ||
  Communicate:                               0.745     0.745   0.0% |
  Poisson:                                   1.196     1.196   0.0% |
  XC 3D grid:                              121.996   121.996   1.2% |
 Orthonormalize:                            29.158     0.003   0.0% |
  calc_s_matrix:                             4.998     4.998   0.0% |
  inverse-cholesky:                          0.753     0.753   0.0% |
  projections:                              16.462    16.462   0.2% |
  rotate_psi_s:                              6.941     6.941   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      43.865    43.865   0.4% |
-------------------------------------------------------------------
Total:                                             10601.005 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 15:00:31 2023
