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

User:   lacmarco@node245.cluster
Date:   Thu Mar 23 05:56:18 2023
Arch:   x86_64
Pid:    60188
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: -10760468.648328

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: 224.60 MiB
  Calculator: 689.54 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: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 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: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Pd        
                   Pd             Au              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PPd            PAu                
          Pd             Pd             Au        
                   Au     Au      Pd              
             Pd     Pd      Pd     Au             
              Pd      Au     Pd                   
        Pd             Au             Pd          
                PPd    Pd       Au                
          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 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 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 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    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 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     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 06:00:02  -177.484043
iter:   2 06:01:21  -166.489439  -1.30  -1.20
iter:   3 06:02:39  -175.077893  -1.47  -1.26
iter:   4 06:03:59  -162.981860  -1.29  -1.24
iter:   5 06:05:17  -150.770712  -0.65  -1.32
iter:   6 06:06:37  -144.122588  -1.65  -1.69
iter:   7 06:07:58  -139.757917  -2.01  -1.79
iter:   8 06:09:18  -138.326147  -2.17  -1.84
iter:   9 06:10:37  -142.047517  -2.02  -1.94
iter:  10 06:11:57  -137.561176  -2.53  -1.87
iter:  11 06:13:16  -137.465259  -2.99  -2.12
iter:  12 06:14:36  -137.350721c -3.08  -2.16
iter:  13 06:15:59  -137.162475c -3.07  -2.22
iter:  14 06:17:23  -137.093744c -3.08  -2.34
iter:  15 06:18:45  -137.066411c -3.49  -2.49
iter:  16 06:20:07  -137.070010c -3.87  -2.61
iter:  17 06:21:30  -137.157738c -3.77  -2.67
iter:  18 06:22:53  -137.041060c -4.07  -2.56
iter:  19 06:24:17  -137.033701c -4.01  -2.80
iter:  20 06:25:40  -137.029402c -4.52  -2.92
iter:  21 06:27:03  -137.028550c -4.78  -2.97
iter:  22 06:28:28  -137.028224c -4.95  -3.04
iter:  23 06:29:51  -137.044535c -4.91  -3.10
iter:  24 06:31:13  -137.028576c -4.86  -3.00
iter:  25 06:32:36  -137.028291c -5.12  -3.27
iter:  26 06:33:59  -137.026980c -5.13  -3.33
iter:  27 06:35:23  -137.026518c -5.70  -3.52
iter:  28 06:36:46  -137.025975c -6.08  -3.60
iter:  29 06:38:10  -137.027337c -5.96  -3.68
iter:  30 06:39:33  -137.025391c -5.85  -3.58
iter:  31 06:40:56  -137.025444c -5.72  -3.83
iter:  32 06:42:19  -137.025253c -6.63  -4.07c
iter:  33 06:43:43  -137.025211c -6.98  -4.21c
iter:  34 06:45:06  -137.025159c -7.09  -4.32c
iter:  35 06:46:28  -137.025303c -7.20  -4.36c
iter:  36 06:47:50  -137.025163c -7.65c -4.31c

Converged after 36 iterations.

Dipole moment: (-156.454011, 0.879304, -0.001950) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -223.386250
Potential:      +25.881839
External:        +0.000000
XC:             +64.995765
Entropy (-ST):   -2.538214
Local:           -3.247409
--------------------------
Free energy:   -138.294270
Extrapolated:  -137.025163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39231    1.51557
  0   355     -0.38189    1.47629
  0   356     -0.35705    1.37479
  0   357     -0.32778    1.24267

  1   354     -0.34581    1.32549
  1   355     -0.31785    1.19542
  1   356     -0.30239    1.12008
  1   357     -0.29319    1.07454


Fermi level: -0.27826

No gap

Forces in eV/Ang:
  0 Pd    0.08617    0.07978    0.26388
  1 Pd    0.07510   -0.20002    0.30862
  2 Pd   -0.00837   -0.24450   -0.19161
  3 Pd    0.04382   -0.16599    0.18356
  4 Au    0.13298   -0.28247   -0.72117
  5 Pd   -0.18711    0.03677   -0.27505
  6 Pd   -0.09510   -0.18818   -0.15562
  7 Pd    0.04196   -0.01886   -0.16766
  8 Pd    0.09580   -0.42685   -0.02949
  9 Pd    0.13971   -0.14230   -0.09686
 10 Pd   -0.14235   -0.20119    0.25794
 11 Pd   -0.04341    0.17505    0.02818
 12 Au   -0.15741   -0.17803   -0.04356
 13 Pd   -0.02754   -0.01785    0.08656
 14 Pd    0.17504    0.09837   -0.13652
 15 Pd    0.07923   -0.05382    0.20504
 16 Pd    0.16684    0.08452    0.08221
 17 Pd   -0.12315   -0.08182    0.04320
 18 Pd   -0.16536   -0.09677    0.32233
 19 Pd    0.09217    0.02156    0.42350
 20 Au   -0.23601    0.18819    0.51597
 21 Pd    0.12625    0.07812   -0.08062
 22 Pd    0.12239    0.12758   -0.29857
 23 Pd   -0.11547   -0.04828   -0.43238
 24 Au   -0.02287   -0.09511   -0.25450
 25 Pd   -0.02372    0.04269    0.05125
 26 Pd    0.07314    0.15294    0.11171
 27 Au    0.27070    0.08428   -0.79258
 28 Pd   -0.26682    0.25257   -0.27972
 29 Pd   -0.04481    0.23330   -0.24523
 30 Au   -0.15098    0.60258   -0.03001
 31 Au   -0.29936    0.11237   -0.16175
 32 Pd    0.38860    0.16433    0.24646
 33 Au    0.10556   -0.27079    0.51865
 34 Pd   -0.24572    0.18291   -0.01500
 35 Pd   -0.01998    0.20955    0.22738
 36 Pd    0.09562    0.11770    0.25788
 37 Au    0.04253    0.05525    0.16706
 38 Pd    0.00391    0.11126    0.11257
 39 Pd   -0.24884   -0.16881   -0.19718
 40 Pd   -0.05428   -0.00296    0.02184
 41 Au    0.23587   -0.15432   -0.03307
 42 Pd    0.17845   -0.13886    0.41346
 43 Pd    0.22464   -0.03917    0.26991
 44 Pd   -0.16405    0.01930   -0.19430
 45 Pd   -0.14365    0.05764   -0.11234
 46 Au    0.01945    0.01187    0.04686
 47 Pd   -0.03029   -0.08542   -0.24656

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289503    0.007978   10.026388    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083582    2.178643   10.030862    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587270    4.006399   10.800225    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797303    1.815605   10.837742    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.294184    3.636162   11.566657    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466989    1.469441   11.611268    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964155    3.279150   12.442598    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.182675    1.097437   12.441394    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700094    2.888842   13.274597    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909298    0.718652   13.267860    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369058    2.544967   14.122727    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583766    0.383945   14.099751    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.060331    2.180842   14.911964    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278132   -0.001785   14.924975    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.810424    1.842041   15.722055    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596029    4.025467   15.756210    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502384    1.474215   16.563314    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.268571    3.656227   16.559413    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.161943    1.089645   17.406712    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982882    3.300124   17.416830    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.871727    0.751701   18.245463    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703139    2.939339   18.185805    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.600346    0.379199   18.983395    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371746    2.560258   18.970015    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.868972    4.387779    9.974550    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664072    6.600204   10.005125    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185793    8.443433   10.830557    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.410362    6.237922   10.740129    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.844576    8.086955   11.610802    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071591    5.886383   11.614250    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.548940    7.755516   12.455159    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.738915    5.507849   12.441985    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.319746    7.345250   13.302192    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.496256    5.103093   13.329411    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.949093    6.980667   14.095433    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176481    4.784686   14.119671    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676006    6.607705   14.942108    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.875511    4.402815   14.933026    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383683    6.240620   15.746964    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.153595    8.411258   15.715988    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.070644    5.862757   16.557277    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.894845    8.046267   16.551786    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786696    5.482727   17.415825    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586502    7.691341   17.401471    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469295    5.132101   18.174437    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.266521    7.334581   18.182632    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.180424    4.764917   19.017939    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.970637    6.953834   18.988597    ( 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 06:49:51  -145.558166  -1.35
iter:   2 06:51:12  -178.261191  -1.23  -1.81
iter:   3 06:52:35  -141.604199  -1.84  -1.47
iter:   4 06:53:57  -138.252350  -2.22  -2.01
iter:   5 06:55:20  -137.689747  -2.90  -2.27
iter:   6 06:56:42  -137.539853  -2.78  -2.44
iter:   7 06:58:05  -137.483432c -3.53  -2.53
iter:   8 06:59:27  -137.413945c -3.81  -2.61
iter:   9 07:00:49  -137.386329c -3.88  -2.75
iter:  10 07:02:11  -137.382449c -4.17  -2.91
iter:  11 07:03:34  -137.379475c -4.78  -3.00
iter:  12 07:04:55  -137.374494c -4.27  -3.06
iter:  13 07:06:18  -137.376225c -4.76  -3.30
iter:  14 07:07:40  -137.392512c -4.93  -3.36
iter:  15 07:09:04  -137.374802c -5.04  -3.08
iter:  16 07:10:28  -137.374359c -5.09  -3.54
iter:  17 07:11:52  -137.374322c -5.62  -3.78
iter:  18 07:13:15  -137.374149c -5.96  -3.84
iter:  19 07:14:38  -137.374002c -6.26  -3.91
iter:  20 07:16:01  -137.373938c -6.25  -4.01c
iter:  21 07:17:24  -137.373678c -6.34  -4.08c
iter:  22 07:18:47  -137.373757c -6.67  -3.93
iter:  23 07:20:12  -137.373731c -7.03  -4.23c
iter:  24 07:21:36  -137.373728c -7.07  -4.36c
iter:  25 07:22:58  -137.373780c -6.98  -4.44c
iter:  26 07:24:20  -137.373805c -7.44c -4.64c

Converged after 26 iterations.

Dipole moment: (-158.106379, 1.302867, 0.002465) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -235.197925
Potential:      +35.990924
External:        +0.000000
XC:             +66.340733
Entropy (-ST):   -2.536665
Local:           -3.239204
--------------------------
Free energy:   -138.642137
Extrapolated:  -137.373805

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40571    1.52974
  0   355     -0.38696    1.45899
  0   356     -0.36363    1.36219
  0   357     -0.33429    1.22857

  1   354     -0.35260    1.31333
  1   355     -0.32479    1.18310
  1   356     -0.30763    1.09906
  1   357     -0.29845    1.05347


Fermi level: -0.28775

No gap

Forces in eV/Ang:
  0 Pd    0.06207    0.05977    0.08382
  1 Pd    0.16425   -0.18723    0.02580
  2 Pd    0.01042    0.02119    0.02940
  3 Pd    0.00586   -0.00590    0.01751
  4 Au   -0.12244    0.09625   -0.26430
  5 Pd   -0.08810    0.11331   -0.21792
  6 Pd   -0.01624    0.04090    0.05718
  7 Pd   -0.01563    0.01470    0.07186
  8 Pd   -0.02529    0.01818   -0.05179
  9 Pd    0.02116    0.02289    0.06051
 10 Pd    0.03868   -0.09128   -0.05022
 11 Pd   -0.02483   -0.02373    0.05760
 12 Au    0.02871    0.00944    0.07451
 13 Pd   -0.04869   -0.03966    0.06491
 14 Pd   -0.05300   -0.07881    0.08734
 15 Pd   -0.03723   -0.01726    0.09464
 16 Pd    0.03751   -0.09109   -0.02532
 17 Pd    0.09073    0.00209    0.01476
 18 Pd    0.00853   -0.03672    0.18875
 19 Pd    0.02785   -0.02369    0.18647
 20 Au   -0.06439    0.03367    0.13753
 21 Pd    0.00561   -0.01743   -0.02569
 22 Pd    0.02829    0.07317   -0.22166
 23 Pd   -0.05651    0.03247   -0.20133
 24 Au    0.00409   -0.10511   -0.13982
 25 Pd    0.03051    0.00660    0.11893
 26 Pd    0.01261    0.04858    0.02790
 27 Au    0.00177   -0.05289   -0.14261
 28 Pd   -0.07691    0.06544   -0.18537
 29 Pd   -0.09509    0.04624   -0.16022
 30 Au    0.02970   -0.15532    0.05466
 31 Au    0.04935    0.05291    0.03836
 32 Pd   -0.11410   -0.04738   -0.12130
 33 Au    0.01569    0.06921   -0.22422
 34 Pd    0.07238    0.03903    0.00215
 35 Pd    0.02507   -0.05021   -0.03830
 36 Pd    0.03212    0.00566    0.00169
 37 Au    0.02655    0.01240    0.02444
 38 Pd   -0.01293    0.04680    0.08764
 39 Pd    0.03050    0.07965    0.15119
 40 Pd    0.01884   -0.03236    0.05262
 41 Au   -0.03947    0.04463    0.03458
 42 Pd    0.04674   -0.06222    0.27191
 43 Pd    0.09713   -0.00758    0.22653
 44 Pd    0.00165    0.03460   -0.03382
 45 Pd   -0.01410    0.01716   -0.02151
 46 Au   -0.07268    0.02303    0.00876
 47 Pd   -0.04627   -0.00445   -0.20176

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298430    0.016509   10.041453    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104083    2.152939   10.040139    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588302    4.003856   10.799710    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798873    1.811536   10.843510    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.282758    3.641513   11.521418    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452996    1.483277   11.580489    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960338    3.280033   12.446026    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.181726    1.098750   12.446271    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699128    2.882231   13.268014    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914593    0.718391   13.272872    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370620    2.530321   14.122191    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580012    0.384778   14.106978    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.060435    2.178300   14.919679    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271947   -0.006729   14.934238    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807876    1.834948   15.729355    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593347    4.022376   15.771323    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510120    1.465421   16.562068    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.276536    3.654798   16.561999    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.159555    1.083429   17.435087    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987979    3.297828   17.447005    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.859474    0.759430   18.271875    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706363    2.938920   18.181192    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.606111    0.390252   18.951705    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362864    2.563022   18.937941    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.868977    4.373700    9.953210    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667112    6.601838   10.019906    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188742    8.452164   10.836059    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.416092    6.233535   10.707486    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.830250    8.099667   11.583686    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059695    5.896485   11.590743    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.549289    7.749876   12.460859    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.738505    5.516252   12.443114    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.314500    7.343132   13.293213    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.500223    5.105560   13.314102    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.952437    6.988907   14.095374    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178968    4.783164   14.119888    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681666    6.610761   14.947565    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.879446    4.405374   14.939257    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382270    6.248295   15.759381    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.152039    8.417011   15.729425    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.071712    5.858960   16.563800    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.895100    8.048271   16.555104    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.795735    5.472707   17.455663    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.602302    7.689665   17.433139    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.466137    5.136491   18.166566    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.261961    7.337739   18.177856    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.172428    4.767819   19.019907    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.964675    6.951577   18.960265    ( 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 07:26:23  -141.408300  -1.90
iter:   2 07:27:48  -164.568322  -1.47  -1.95
iter:   3 07:29:13  -139.857786  -2.02  -1.58
iter:   4 07:30:40  -137.789111  -2.55  -2.18
iter:   5 07:32:04  -137.547328  -3.26  -2.56
iter:   6 07:33:31  -137.544015c -3.88  -2.75
iter:   7 07:34:56  -137.484335c -3.92  -2.78
iter:   8 07:36:21  -137.478077c -4.56  -3.00
iter:   9 07:37:46  -137.472912c -4.31  -3.09
iter:  10 07:39:12  -137.472058c -4.81  -3.27
iter:  11 07:40:38  -137.471502c -5.31  -3.36
iter:  12 07:42:02  -137.474096c -4.91  -3.46
iter:  13 07:43:30  -137.470637c -5.59  -3.34
iter:  14 07:44:56  -137.470698c -5.90  -3.70
iter:  15 07:46:22  -137.470297c -6.04  -3.72
iter:  16 07:47:48  -137.470254c -5.87  -3.81
iter:  17 07:49:14  -137.470212c -6.08  -4.01c
iter:  18 07:50:39  -137.470069c -6.63  -4.15c
iter:  19 07:52:05  -137.470491c -6.52  -4.13c
iter:  20 07:53:31  -137.470149c -6.92  -4.01c
iter:  21 07:54:57  -137.470066c -6.96  -4.30c
iter:  22 07:56:22  -137.470111c -7.20  -4.40c
iter:  23 07:57:48  -137.470081c -7.25  -4.48c
iter:  24 07:59:12  -137.470045c -7.39  -4.62c
iter:  25 08:00:40  -137.470130c -7.74c -4.75c

Converged after 25 iterations.

Dipole moment: (-157.437728, 1.330427, 0.003108) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -238.103405
Potential:      +38.308206
External:        +0.000000
XC:             +66.829425
Entropy (-ST):   -2.525435
Local:           -3.241639
--------------------------
Free energy:   -138.732848
Extrapolated:  -137.470130

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41546    1.53566
  0   355     -0.39150    1.44483
  0   356     -0.36870    1.34896
  0   357     -0.34055    1.21987

  1   354     -0.35775    1.29996
  1   355     -0.33069    1.17246
  1   356     -0.31310    1.08602
  1   357     -0.30407    1.04110


Fermi level: -0.29585

No gap

Forces in eV/Ang:
  0 Pd    0.02227    0.01917    0.04901
  1 Pd    0.10762   -0.08021   -0.01098
  2 Pd   -0.07128    0.08044   -0.01569
  3 Pd   -0.01316    0.06603   -0.04319
  4 Au    0.01144    0.01570   -0.12411
  5 Pd    0.01891   -0.03255   -0.08341
  6 Pd   -0.03547    0.10765    0.02646
  7 Pd   -0.06856    0.05664    0.10756
  8 Pd   -0.00508    0.10072    0.03679
  9 Pd   -0.04451    0.02342    0.08350
 10 Pd    0.01672    0.03673   -0.10757
 11 Pd    0.01566   -0.03962   -0.04644
 12 Au    0.03438    0.02491    0.10711
 13 Pd    0.01999   -0.02573    0.05724
 14 Pd   -0.06043   -0.02488    0.08877
 15 Pd    0.01663    0.00063   -0.08531
 16 Pd    0.01817   -0.05651   -0.12823
 17 Pd    0.08037    0.01389   -0.06203
 18 Pd    0.03817    0.01186    0.08866
 19 Pd    0.00249   -0.00041    0.07774
 20 Au   -0.00253    0.00004    0.09824
 21 Pd   -0.03683   -0.04289    0.02230
 22 Pd   -0.01368    0.03265   -0.06529
 23 Pd   -0.02524    0.05951   -0.04212
 24 Au    0.02180   -0.05391   -0.00352
 25 Pd    0.01061   -0.00314    0.06149
 26 Pd   -0.02247   -0.03286    0.00518
 27 Au   -0.03685    0.00940   -0.09995
 28 Pd    0.05029   -0.02654   -0.06638
 29 Pd    0.02073   -0.03033   -0.07995
 30 Au   -0.02127   -0.02452    0.02227
 31 Au   -0.05706   -0.00965   -0.00022
 32 Pd   -0.07465   -0.04205   -0.04153
 33 Au    0.02920   -0.01367   -0.07418
 34 Pd    0.02855   -0.01851   -0.02018
 35 Pd   -0.00642   -0.04324   -0.07884
 36 Pd    0.00724   -0.05406    0.06390
 37 Au    0.02869    0.00201    0.06707
 38 Pd    0.00205   -0.03396   -0.06036
 39 Pd    0.03762    0.04101    0.07936
 40 Pd    0.03889   -0.04519   -0.04253
 41 Au   -0.01146   -0.02940   -0.01712
 42 Pd   -0.01435    0.01850    0.10376
 43 Pd   -0.03376   -0.01076    0.12381
 44 Pd    0.05258    0.01295    0.05113
 45 Pd    0.04493   -0.00442    0.06764
 46 Au   -0.07809    0.02195    0.02444
 47 Pd   -0.04450    0.02535   -0.06030

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306037    0.023448   10.057114    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.128493    2.129188   10.045284    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578335    4.012045   10.795344    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798029    1.817815   10.841376    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.281195    3.643107   11.478427    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448327    1.484426   11.553520    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952762    3.294066   12.449666    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171865    1.107262   12.462078    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698958    2.889931   13.270425    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.911648    0.720261   13.285958    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372245    2.527827   14.108997    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580357    0.381119   14.103416    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.063884    2.179128   14.937774    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272110   -0.012581   14.947032    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799871    1.829515   15.743718    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595468    4.020708   15.767024    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517461    1.454610   16.543871    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290081    3.655428   16.554494    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.162483    1.081720   17.462328    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991271    3.297071   17.474384    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.851917    0.764361   18.301637    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703572    2.933334   18.181786    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.607632    0.400612   18.926759    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354555    2.572234   18.914864    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871901    4.359391    9.941723    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669615    6.602454   10.035152    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187390    8.452394   10.840094    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.415720    6.233986   10.672271    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.829192    8.103373   11.560584    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057528    5.898418   11.567452    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.544863    7.750061   12.466038    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.727141    5.519302   12.441929    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.305485    7.337846   13.286094    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.507056    5.101885   13.302452    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.955455    6.991311   14.092289    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178830    4.778390   14.110838    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.685902    6.605331   14.961507    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.885569    4.407227   14.953065    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382044    6.247535   15.756703    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.154393    8.423543   15.744260    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.077214    5.850900   16.560461    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.895881    8.043293   16.553621    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.799012    5.470033   17.490532    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.605913    7.687060   17.466244    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470854    5.140293   18.168907    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.265219    7.338924   18.184618    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.158173    4.772256   19.024681    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.955585    6.953496   18.937886    ( 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 08:02:45  -138.879337  -2.06
iter:   2 08:04:10  -141.844146  -2.11  -2.17
iter:   3 08:05:37  -138.956737  -2.44  -2.00
iter:   4 08:07:03  -137.582969  -3.24  -2.22
iter:   5 08:08:30  -137.542674  -3.78  -2.89
iter:   6 08:09:57  -137.532068c -4.18  -3.00
iter:   7 08:11:24  -137.527447c -4.47  -3.13
iter:   8 08:12:50  -137.526890c -4.59  -3.24
iter:   9 08:14:16  -137.525738c -5.04  -3.32
iter:  10 08:15:42  -137.524996c -5.28  -3.40
iter:  11 08:17:07  -137.524661c -5.24  -3.52
iter:  12 08:18:35  -137.524085c -5.54  -3.76
iter:  13 08:20:02  -137.524091c -6.03  -3.72
iter:  14 08:21:29  -137.523988c -6.10  -3.84
iter:  15 08:22:55  -137.523998c -6.27  -3.99
iter:  16 08:24:22  -137.523975c -6.13  -3.85
iter:  17 08:25:49  -137.523929c -6.56  -4.19c
iter:  18 08:27:15  -137.523812c -6.92  -4.28c
iter:  19 08:28:43  -137.523943c -6.94  -4.34c
iter:  20 08:30:11  -137.523861c -6.98  -4.37c
iter:  21 08:31:38  -137.523800c -7.29  -4.56c
iter:  22 08:33:04  -137.523871c -7.61c -4.58c

Converged after 22 iterations.

Dipole moment: (-156.548755, 1.357291, 0.002847) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -240.932474
Potential:      +40.558638
External:        +0.000000
XC:             +67.341177
Entropy (-ST):   -2.513295
Local:           -3.234564
--------------------------
Free energy:   -138.780518
Extrapolated:  -137.523871

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42312    1.52570
  0   355     -0.40057    1.43935
  0   356     -0.37599    1.33507
  0   357     -0.35070    1.21847

  1   354     -0.36474    1.28425
  1   355     -0.33804    1.15747
  1   356     -0.32115    1.07421
  1   357     -0.31229    1.03000


Fermi level: -0.30629

No gap

Forces in eV/Ang:
  0 Pd    0.00211    0.00084    0.00503
  1 Pd    0.02233   -0.00128   -0.01321
  2 Pd   -0.02662    0.05369   -0.00575
  3 Pd    0.00660    0.02930    0.02255
  4 Au    0.02546   -0.00985   -0.06526
  5 Pd    0.01607   -0.01291    0.00018
  6 Pd   -0.03063    0.03496    0.02971
  7 Pd   -0.01270    0.05252    0.07451
  8 Pd   -0.02061    0.03687    0.02773
  9 Pd   -0.04158    0.03288    0.00502
 10 Pd    0.02181    0.04613   -0.09431
 11 Pd   -0.00825   -0.00263   -0.07144
 12 Au    0.01075    0.02559    0.05405
 13 Pd    0.05140   -0.01370    0.03613
 14 Pd    0.00702   -0.00045    0.05791
 15 Pd    0.04573   -0.01689   -0.03345
 16 Pd    0.00591    0.02012   -0.10615
 17 Pd    0.00421    0.01392   -0.05352
 18 Pd    0.01362    0.01878    0.02510
 19 Pd   -0.02159    0.02763    0.03785
 20 Au    0.02862   -0.01790    0.05820
 21 Pd   -0.01262   -0.00175   -0.00289
 22 Pd   -0.02919    0.00970    0.03628
 23 Pd   -0.01476    0.04012    0.01472
 24 Au    0.00322    0.00402    0.02169
 25 Pd   -0.00846    0.00390   -0.01622
 26 Pd   -0.00892   -0.06146    0.04690
 27 Au   -0.02205    0.00467   -0.02016
 28 Pd    0.03104   -0.01436    0.02012
 29 Pd    0.01229   -0.02786   -0.03613
 30 Au   -0.00435   -0.03024    0.03982
 31 Au   -0.02334   -0.01455    0.04308
 32 Pd   -0.01330   -0.01216   -0.00914
 33 Au   -0.01150    0.01271   -0.07795
 34 Pd   -0.02899   -0.03361   -0.03902
 35 Pd    0.02136   -0.01755   -0.08345
 36 Pd    0.01195   -0.05214    0.02890
 37 Au    0.00443   -0.01268    0.04981
 38 Pd    0.03549   -0.03517   -0.03740
 39 Pd    0.01688   -0.03794    0.03531
 40 Pd   -0.00828   -0.02740   -0.06073
 41 Au   -0.00573   -0.02134   -0.05566
 42 Pd   -0.00127    0.01185    0.00349
 43 Pd   -0.03342   -0.01388    0.02677
 44 Pd    0.02416   -0.01487    0.01665
 45 Pd    0.02852   -0.01511    0.04328
 46 Au   -0.03025    0.01554    0.01307
 47 Pd   -0.03419    0.02519    0.05640

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.309936    0.026920   10.064826    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.141441    2.118275   10.046859    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572218    4.020848   10.792992    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799112    1.822547   10.845397    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.282708    3.642500   11.449254    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446690    1.485331   11.540997    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945672    3.302351   12.455113    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167511    1.117064   12.477173    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695988    2.895173   13.273788    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906159    0.725107   13.290620    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375766    2.530879   14.092648    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578537    0.380301   14.093643    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.066002    2.182213   14.951242    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278360   -0.016881   14.957133    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798762    1.827054   15.756563    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602201    4.017250   15.764175    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521780    1.453422   16.524138    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295204    3.657171   16.545519    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.164436    1.082719   17.478195    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990064    3.300466   17.492603    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.851560    0.764721   18.322872    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701869    2.931766   18.180575    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.605073    0.406723   18.919687    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.348631    2.580638   18.904869    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.873047    4.353790    9.937794    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669513    6.603524   10.039288    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186427    8.445480   10.848946    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.413976    6.234163   10.653511    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.830383    8.104914   11.552492    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056602    5.897106   11.551981    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.542920    7.745938   12.473935    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.720356    5.519648   12.447671    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.301157    7.334735   13.281923    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.508000    5.102706   13.286750    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.952195    6.988879   14.085917    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182234    4.774824   14.097143    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.689817    6.597290   14.970522    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.888485    4.406425   14.964994    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386811    6.243864   15.753057    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.156656    8.420441   15.754948    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.077488    5.844323   16.552136    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.895739    8.039071   16.545826    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.801539    5.469067   17.507368    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.605196    7.684070   17.484282    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.474625    5.139915   18.170144    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269044    7.337717   18.191440    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.148962    4.776101   19.028161    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.947359    6.957019   18.934999    ( 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 08:35:07  -137.878400  -2.47
iter:   2 08:36:33  -139.315945  -2.66  -2.48
iter:   3 08:37:59  -137.838094  -2.97  -2.17
iter:   4 08:39:23  -137.558967  -3.75  -2.54
iter:   5 08:40:48  -137.552786c -4.28  -3.13
iter:   6 08:42:15  -137.548157c -4.69  -3.18
iter:   7 08:43:40  -137.545683c -4.69  -3.33
iter:   8 08:45:05  -137.545111c -5.20  -3.50
iter:   9 08:46:31  -137.544799c -5.47  -3.57
iter:  10 08:47:56  -137.544475c -5.42  -3.74
iter:  11 08:49:22  -137.545187c -5.87  -3.95
iter:  12 08:50:49  -137.544595c -6.16  -3.88
iter:  13 08:52:14  -137.544527c -6.49  -4.00c
iter:  14 08:53:39  -137.544550c -6.47  -4.12c
iter:  15 08:55:04  -137.544467c -6.55  -4.27c
iter:  16 08:56:28  -137.544426c -6.95  -4.43c
iter:  17 08:57:53  -137.544476c -7.24  -4.47c
iter:  18 08:59:17  -137.544374c -7.37  -4.50c
iter:  19 09:00:32  -137.544413c -7.40c -4.43c

Converged after 19 iterations.

Dipole moment: (-156.471323, 1.509909, 0.001039) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -243.019562
Potential:      +42.266312
External:        +0.000000
XC:             +67.692920
Entropy (-ST):   -2.506292
Local:           -3.230937
--------------------------
Free energy:   -138.797559
Extrapolated:  -137.544413

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42728    1.51653
  0   355     -0.40648    1.43622
  0   356     -0.38090    1.32719
  0   357     -0.35772    1.22011

  1   354     -0.36921    1.27404
  1   355     -0.34170    1.14271
  1   356     -0.32599    1.06504
  1   357     -0.31780    1.02415


Fermi level: -0.31296

No gap

Forces in eV/Ang:
  0 Pd   -0.00385   -0.00745    0.01505
  1 Pd   -0.00997    0.01291   -0.00165
  2 Pd   -0.00228    0.01152   -0.00782
  3 Pd    0.00253    0.00315    0.03736
  4 Au    0.01173   -0.01063   -0.03859
  5 Pd    0.02004   -0.00415    0.03232
  6 Pd   -0.00241   -0.00664    0.00467
  7 Pd    0.00824   -0.00435   -0.00072
  8 Pd   -0.01639    0.00607    0.02600
  9 Pd   -0.02441    0.01503    0.01059
 10 Pd    0.00862    0.03926   -0.05262
 11 Pd   -0.00974    0.00487   -0.04028
 12 Au    0.01590   -0.00585    0.03533
 13 Pd    0.02687   -0.00249    0.00687
 14 Pd    0.01039   -0.00368    0.01543
 15 Pd    0.03620   -0.00052   -0.03169
 16 Pd    0.00296    0.01570   -0.01678
 17 Pd   -0.02088    0.00717   -0.01860
 18 Pd   -0.00072    0.01114   -0.00394
 19 Pd   -0.02111    0.01247    0.01841
 20 Au    0.01580   -0.00170    0.01573
 21 Pd   -0.00255    0.01247   -0.00241
 22 Pd   -0.01987    0.00040    0.02217
 23 Pd   -0.00805    0.00405    0.01524
 24 Au   -0.00699    0.02927    0.03436
 25 Pd   -0.02193    0.01060   -0.02104
 26 Pd   -0.00704   -0.02204    0.03723
 27 Au   -0.01016    0.00260    0.00594
 28 Pd    0.01519   -0.01333    0.04762
 29 Pd    0.01368   -0.02585   -0.01654
 30 Au    0.01753    0.01269    0.00582
 31 Au   -0.01417   -0.01194    0.01787
 32 Pd    0.01014    0.00671    0.01358
 33 Au    0.00290    0.00126   -0.02220
 34 Pd   -0.03336   -0.01125   -0.02971
 35 Pd   -0.00397    0.00003   -0.05945
 36 Pd    0.01590   -0.01893    0.00740
 37 Au    0.00730   -0.02362    0.03000
 38 Pd    0.02201   -0.03319   -0.02838
 39 Pd    0.01223   -0.02247    0.00024
 40 Pd   -0.01210   -0.00078   -0.00699
 41 Au    0.00474   -0.01186   -0.01155
 42 Pd   -0.01230    0.01967   -0.03287
 43 Pd   -0.01808    0.00361   -0.03018
 44 Pd   -0.00215   -0.00740   -0.00796
 45 Pd   -0.00568   -0.00455    0.01348
 46 Au    0.00340    0.00728    0.00155
 47 Pd   -0.00435    0.00870    0.04473

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310574    0.026992   10.068791    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.143796    2.116599   10.047019    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.570691    4.024257   10.791725    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799595    1.823971   10.850814    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.283712    3.641732   11.437256    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448527    1.485544   11.541362    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943954    3.303571   12.457093    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167472    1.118426   12.480463    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693194    2.897373   13.277522    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902052    0.728092   13.293515    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377781    2.536022   14.082380    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576886    0.380467   14.087021    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.068748    2.182125   14.958961    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282618   -0.018273   14.960333    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799312    1.825548   15.761605    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607808    4.016516   15.759854    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523187    1.454413   16.518049    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294277    3.658458   16.541485    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.164883    1.084135   17.481879    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987327    3.302471   17.499501    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.853115    0.764781   18.329675    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701138    2.932825   18.179997    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.602209    0.408388   18.919668    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.346149    2.582995   18.903719    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.872448    4.355751    9.940678    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666901    6.605102   10.038283    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185343    8.441684   10.855407    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.412225    6.234220   10.649879    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.832260    8.103748   11.555847    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057689    5.893713   11.545931    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.544985    7.745781   12.476422    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.717501    5.518462   12.451167    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.300687    7.334604   13.282025    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.508761    5.103401   13.279527    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.947949    6.987205   14.080963    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182405    4.773729   14.086623    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.692754    6.593338   14.973226    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.890204    4.403323   14.971264    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390356    6.239126   15.749100    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158976    8.417737   15.758053    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076259    5.842749   16.550050    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.896019    8.037018   16.543227    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.800596    5.471134   17.508073    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.603227    7.683959   17.485318    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.475198    5.139180   18.169314    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269029    7.337026   18.194445    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.147094    4.777913   19.029088    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.944968    6.958797   18.938735    ( 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 09:02:23  -137.836119  -3.13
iter:   2 09:03:41  -142.431949  -2.50  -2.49
iter:   3 09:05:03  -137.687218  -2.95  -1.94
iter:   4 09:06:26  -137.559477  -3.78  -2.75
iter:   5 09:07:47  -137.552337c -4.47  -3.30
iter:   6 09:09:10  -137.551202c -5.23  -3.51
iter:   7 09:10:29  -137.550525c -5.35  -3.64
iter:   8 09:11:49  -137.550279c -5.71  -3.79
iter:   9 09:13:08  -137.550827c -6.01  -3.84
iter:  10 09:14:28  -137.550100c -6.30  -3.91
iter:  11 09:15:50  -137.550292c -6.22  -4.00c
iter:  12 09:17:11  -137.550370c -6.53  -4.26c
iter:  13 09:18:33  -137.550311c -7.05  -4.23c
iter:  14 09:19:55  -137.550226c -7.13  -4.35c
iter:  15 09:21:17  -137.550324c -7.23  -4.52c
iter:  16 09:22:39  -137.550135c -7.18  -4.42c
iter:  17 09:24:01  -137.550202c -7.63c -4.78c

Converged after 17 iterations.

Dipole moment: (-156.521590, 1.624810, 0.000105) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -243.515342
Potential:      +42.685694
External:        +0.000000
XC:             +67.767905
Entropy (-ST):   -2.504955
Local:           -3.235982
--------------------------
Free energy:   -138.802679
Extrapolated:  -137.550202

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42800    1.51284
  0   355     -0.40804    1.43558
  0   356     -0.38237    1.32608
  0   357     -0.35988    1.22218

  1   354     -0.37031    1.27115
  1   355     -0.34218    1.13662
  1   356     -0.32706    1.06180
  1   357     -0.31962    1.02464


Fermi level: -0.31469

No gap

Forces in eV/Ang:
  0 Pd   -0.00114   -0.00383    0.00182
  1 Pd    0.00057    0.00056   -0.00076
  2 Pd   -0.00715   -0.00636   -0.00961
  3 Pd   -0.00019   -0.00314    0.02858
  4 Au    0.00650   -0.01207   -0.02830
  5 Pd    0.00567    0.00694    0.02281
  6 Pd   -0.00435   -0.02102    0.00606
  7 Pd    0.01662    0.00523   -0.00248
  8 Pd   -0.00480   -0.00122    0.01192
  9 Pd   -0.00932    0.00553    0.01485
 10 Pd    0.01650    0.00397   -0.02409
 11 Pd   -0.00034    0.00669   -0.00187
 12 Au   -0.00818   -0.00606    0.00517
 13 Pd    0.00579    0.00894   -0.00001
 14 Pd    0.01878   -0.01049    0.01243
 15 Pd    0.01384   -0.00419   -0.01724
 16 Pd    0.00209    0.00493   -0.00496
 17 Pd   -0.00840   -0.00124   -0.00556
 18 Pd   -0.00359   -0.00011    0.00282
 19 Pd   -0.00953    0.00179    0.02454
 20 Au   -0.00282    0.00446   -0.00242
 21 Pd   -0.00252    0.01676   -0.00500
 22 Pd   -0.00597    0.00137    0.00563
 23 Pd   -0.00368   -0.00431    0.00773
 24 Au   -0.00571    0.01679    0.01822
 25 Pd   -0.02095    0.01270   -0.00740
 26 Pd    0.00235   -0.00132    0.01827
 27 Au   -0.00359    0.00492    0.00542
 28 Pd    0.00061   -0.00116    0.03358
 29 Pd   -0.00347   -0.01071   -0.01854
 30 Au    0.00582    0.00465   -0.00140
 31 Au    0.00793   -0.00151    0.01177
 32 Pd    0.00950    0.00487    0.00907
 33 Au   -0.00271    0.00220   -0.01314
 34 Pd   -0.01236   -0.00952   -0.00465
 35 Pd    0.01020   -0.01060   -0.03095
 36 Pd    0.00761   -0.00053   -0.00752
 37 Au   -0.00631   -0.00399    0.01178
 38 Pd    0.01405   -0.01014   -0.01439
 39 Pd    0.00536   -0.01319    0.00780
 40 Pd   -0.00662    0.00214    0.00187
 41 Au    0.00510   -0.00136   -0.00387
 42 Pd   -0.00517    0.00999   -0.02116
 43 Pd   -0.00137    0.00750   -0.03004
 44 Pd   -0.01316    0.00243   -0.01187
 45 Pd   -0.01536    0.00673   -0.00092
 46 Au    0.00507   -0.00092    0.00367
 47 Pd    0.00313    0.00295    0.02307

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    31.935    31.935   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    138.975   138.975   1.1% |
Hamiltonian:                                20.974     0.100   0.0% |
 Atomic:                                     2.718     1.064   0.0% |
  XC Correction:                             1.654     1.654   0.0% |
 Calculate atomic Hamiltonians:             12.055    12.055   0.1% |
 Communicate:                                0.014     0.014   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 6.035     6.035   0.0% |
LCAO initialization:                       125.916     0.507   0.0% |
 LCAO eigensolver:                           9.585     0.003   0.0% |
  Calculate projections:                     0.085     0.085   0.0% |
  DenseAtomicCorrection:                     0.055     0.055   0.0% |
  Distribute overlap matrix:                 0.461     0.461   0.0% |
  Orbital Layouts:                           0.592     0.592   0.0% |
  Potential matrix:                          8.324     8.324   0.1% |
  Sum over cells:                            0.064     0.064   0.0% |
 LCAO to grid:                             113.852   113.852   0.9% |
 Set positions (LCAO WFS):                   1.972     0.498   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.021     1.021   0.0% |
  ST tci:                                    0.370     0.370   0.0% |
  mktci:                                     0.081     0.081   0.0% |
PWDescriptor:                                0.701     0.701   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                               12112.623   656.215   5.3% |-|
 Davidson:                               10027.461  1952.444  15.6% |-----|
  Apply H:                                 973.214   957.655   7.7% |--|
   HMM T:                                   15.559    15.559   0.1% |
  Subspace diag:                          1673.989     0.044   0.0% |
   calc_h_matrix:                         1206.917   267.125   2.1% ||
    Apply H:                               939.792   923.707   7.4% |--|
     HMM T:                                 16.085    16.085   0.1% |
   diagonalize:                             44.850    44.850   0.4% |
   rotate_psi:                             422.178   422.178   3.4% ||
  calc. matrices:                         3621.324  1696.419  13.6% |----|
   Apply H:                               1924.905  1893.644  15.2% |-----|
    HMM T:                                  31.261    31.261   0.3% |
  diagonalize:                             927.008   927.008   7.4% |--|
  rotate_psi:                              879.482   879.482   7.0% |--|
 Density:                                  890.993     0.010   0.0% |
  Atomic density matrices:                   2.691     2.691   0.0% |
  Mix:                                     346.605   346.605   2.8% ||
  Multipole moments:                         0.163     0.163   0.0% |
  Pseudo density:                          541.524   541.515   4.3% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              503.275     2.580   0.0% |
  Atomic:                                   78.383    39.493   0.3% |
   XC Correction:                           38.890    38.890   0.3% |
  Calculate atomic Hamiltonians:           277.891   277.891   2.2% ||
  Communicate:                               0.160     0.160   0.0% |
  Poisson:                                   1.254     1.254   0.0% |
  XC 3D grid:                              143.007   143.007   1.1% |
 Orthonormalize:                            34.679     0.003   0.0% |
  calc_s_matrix:                             5.573     5.573   0.0% |
  inverse-cholesky:                          0.628     0.628   0.0% |
  projections:                              19.348    19.348   0.2% |
  rotate_psi_s:                              9.127     9.127   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      56.377    56.377   0.5% |
-------------------------------------------------------------------
Total:                                             12487.540 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 09:24:25 2023
