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

User:   lacmarco@node046.cluster
Date:   Wed Mar 22 18:09:46 2023
Arch:   x86_64
Pid:    72633
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10243855.690308

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.55 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     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 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 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 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:12:51  -172.686060
iter:   2 18:14:15  -163.138562  -1.32  -1.21
iter:   3 18:15:38  -178.313026  -1.42  -1.26
iter:   4 18:17:03  -154.261817  -1.44  -1.21
iter:   5 18:18:27  -144.204027  -0.67  -1.34
iter:   6 18:19:51  -139.332668  -1.68  -1.69
iter:   7 18:21:15  -137.126379  -2.23  -1.80
iter:   8 18:22:39  -138.230701  -1.85  -1.83
iter:   9 18:24:03  -134.990553  -2.45  -1.87
iter:  10 18:25:23  -134.011860  -2.47  -1.97
iter:  11 18:26:36  -134.290873  -2.45  -2.07
iter:  12 18:27:53  -134.003531c -2.98  -2.16
iter:  13 18:29:09  -133.939305  -3.26  -2.24
iter:  14 18:30:25  -133.908191c -3.33  -2.31
iter:  15 18:31:47  -133.738399c -3.26  -2.40
iter:  16 18:33:06  -133.613446c -3.67  -2.50
iter:  17 18:34:25  -133.595486c -3.96  -2.68
iter:  18 18:35:43  -133.591879c -4.23  -2.80
iter:  19 18:37:01  -133.587673c -4.22  -2.79
iter:  20 18:38:17  -133.580669c -4.05  -2.90
iter:  21 18:39:34  -133.567353c -4.52  -2.93
iter:  22 18:40:50  -133.564575c -4.88  -3.27
iter:  23 18:42:24  -133.564176c -5.44  -3.40
iter:  24 18:43:45  -133.563385c -5.55  -3.50
iter:  25 18:45:03  -133.565143c -5.73  -3.56
iter:  26 18:46:21  -133.563146c -5.93  -3.51
iter:  27 18:47:38  -133.563644c -5.94  -3.68
iter:  28 18:48:55  -133.563024c -6.19  -3.70
iter:  29 18:50:13  -133.562896c -6.18  -3.82
iter:  30 18:51:30  -133.562616c -6.16  -3.91
iter:  31 18:52:49  -133.563636c -6.49  -4.00c
iter:  32 18:54:06  -133.562511c -6.50  -3.85
iter:  33 18:55:27  -133.562724c -7.07  -4.10c
iter:  34 18:56:46  -133.562635c -6.93  -4.24c
iter:  35 18:58:07  -133.562688c -7.26  -4.45c
iter:  36 18:59:29  -133.562714c -7.51c -4.61c

Converged after 36 iterations.

Dipole moment: (-157.560211, -0.290253, 0.117979) |e|*Ang

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

Kinetic:       -219.819189
Potential:      +24.396765
External:        +0.000000
XC:             +66.530869
Entropy (-ST):   -2.567972
Local:           -3.387173
--------------------------
Free energy:   -134.846700
Extrapolated:  -133.562714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43174    1.50063
  0   350     -0.40857    1.40889
  0   351     -0.39161    1.33595
  0   352     -0.37530    1.26174

  1   349     -0.37985    1.28279
  1   350     -0.36273    1.20226
  1   351     -0.33083    1.04555
  1   352     -0.32649    1.02390


Fermi level: -0.32171

No gap

Forces in eV/Ang:
  0 Pd    0.15252    0.06182    0.24099
  1 Pd    0.09066   -0.05957    0.47745
  2 Pd   -0.09048   -0.13513    0.06234
  3 Pd   -0.16760    0.25942   -0.14758
  4 Pd    0.11441    0.01573   -0.18983
  5 Au    0.19380    0.32987   -0.82539
  6 Pd   -0.14416    0.13852   -0.26088
  7 Pd   -0.08657    0.22916   -0.11700
  8 Pd    0.09051    0.28921    0.01551
  9 Au   -0.23262    0.28266    0.06039
 10 Pd    0.09452    0.08820    0.02258
 11 Au    0.23761   -0.04791    0.62722
 12 Pd   -0.10972   -0.07938   -0.02653
 13 Pd   -0.00754    0.19201    0.05380
 14 Pd   -0.03064    0.00019    0.25630
 15 Pd   -0.13291   -0.05272    0.01855
 16 Pd   -0.00627   -0.08665    0.25900
 17 Au    0.20837   -0.09288    0.55326
 18 Pd    0.07564   -0.07773    0.26293
 19 Pd    0.15049   -0.11095    0.16954
 20 Pd    0.02598   -0.03888   -0.14605
 21 Pd    0.05433   -0.00322   -0.08395
 22 Pd   -0.08101    0.06447   -0.51033
 23 Pd   -0.31626   -0.16479   -0.47074
 24 Pd    0.00695   -0.15113    0.44653
 25 Au   -0.03289   -0.10259   -0.18075
 26 Pd   -0.08925    0.15070   -0.21456
 27 Au    0.25049   -0.19655   -0.51586
 28 Au   -0.21753   -0.23739   -0.88621
 29 Pd    0.04700   -0.21445   -0.33666
 30 Pd    0.00010    0.03334    0.13025
 31 Pd   -0.08285   -0.15189   -0.00580
 32 Au    0.03623   -0.02810    0.03307
 33 Pd   -0.14770   -0.29781    0.04348
 34 Pd    0.03969   -0.21731    0.25146
 35 Pd    0.09279   -0.15079   -0.13846
 36 Pd   -0.00681   -0.01421   -0.03821
 37 Au    0.00128    0.03110   -0.02308
 38 Au   -0.12628    0.09474    0.24313
 39 Pd    0.03942    0.13473    0.33820
 40 Pd    0.16447    0.06408    0.44618
 41 Pd   -0.00177   -0.11200    0.26944
 42 Pd   -0.01060    0.03097    0.34625
 43 Pd   -0.02675    0.01510    0.35345
 44 Pd   -0.13289   -0.01663   -0.06795
 45 Pd    0.05250    0.06480   -0.15250
 46 Pd    0.06320    0.26930   -0.62267

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296137    0.006182   10.024099    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085138    2.192688   10.047745    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579059    4.017336   10.825621    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.776160    1.858146   10.804628    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.292327    3.665981   11.619790    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.505080    1.498750   11.556234    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959249    3.311819   12.432072    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169822    1.122239   12.446460    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699565    2.960448   13.279098    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.872066    0.761148   13.283586    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392745    2.573906   14.099191    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.611868    0.361650   14.159656    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065100    2.190707   14.913667    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280132    0.019201   14.921699    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789856    1.832224   15.761336    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574815    4.025577   15.737562    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485072    1.457098   16.580993    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.301723    3.655121   16.610419    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186043    1.091549   17.400772    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988714    3.286872   17.391433    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897925    0.728993   18.179262    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695946    2.931204   18.185472    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580006    0.372888   18.962220    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.351666    2.548607   18.966179    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871953    4.382178   10.044653    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.663155    6.585677    9.981925    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169554    8.443209   10.797930    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.408342    6.209839   10.767801    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.849506    8.037959   11.550152    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080772    5.841609   11.605108    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564048    7.698591   12.471185    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760566    5.481424   12.457580    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.284509    7.326006   13.280854    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.470930    5.100391   13.281894    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977634    6.940644   14.122080    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.187758    4.748652   14.083087    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665763    6.594515   14.912498    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871386    4.400400   14.914011    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.370665    6.238968   15.760019    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182421    8.441612   15.769527    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092519    5.869461   16.599711    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871081    8.050498   16.582037    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.767792    5.499710   17.409105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.561362    7.696768   17.409825    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472410    5.128509   18.187071    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286136    7.335297   18.178616    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.979985    6.989306   18.950986    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:01:29  -154.421340  -1.24
iter:   2 19:02:50  -234.084628  -0.69  -1.60
iter:   3 19:04:12  -143.337668  -1.36  -1.25
iter:   4 19:05:33  -136.085435  -1.93  -1.88
iter:   5 19:06:54  -134.846727  -2.64  -2.19
iter:   6 19:08:16  -134.872809  -2.87  -2.31
iter:   7 19:09:38  -134.492647  -2.60  -2.26
iter:   8 19:10:59  -134.050898  -3.56  -2.36
iter:   9 19:12:21  -134.013644  -3.75  -2.66
iter:  10 19:13:24  -134.005787c -3.67  -2.76
iter:  11 19:14:25  -133.990583c -4.34  -2.91
iter:  12 19:15:26  -133.988950c -4.54  -3.01
iter:  13 19:16:27  -133.988613c -4.97  -3.00
iter:  14 19:17:32  -133.982027c -4.62  -3.08
iter:  15 19:18:57  -133.980589c -4.65  -3.21
iter:  16 19:20:26  -133.980319c -5.24  -3.40
iter:  17 19:21:54  -133.979532c -5.18  -3.51
iter:  18 19:23:18  -133.979607c -5.36  -3.70
iter:  19 19:24:39  -133.979365c -5.72  -3.83
iter:  20 19:25:59  -133.980145c -5.94  -3.69
iter:  21 19:27:19  -133.979381c -6.27  -3.82
iter:  22 19:28:40  -133.979402c -6.60  -4.06c
iter:  23 19:30:01  -133.979265c -6.47  -4.12c
iter:  24 19:31:21  -133.979239c -6.77  -4.21c
iter:  25 19:32:42  -133.979163c -7.01  -4.31c
iter:  26 19:34:03  -133.979626c -7.07  -4.35c
iter:  27 19:35:24  -133.979255c -7.04  -4.14c
iter:  28 19:36:45  -133.979329c -7.14  -4.59c
iter:  29 19:38:07  -133.979315c -7.65c -4.77c

Converged after 29 iterations.

Dipole moment: (-156.150210, -1.633235, 0.124614) |e|*Ang

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

Kinetic:       -226.163089
Potential:      +29.627041
External:        +0.000000
XC:             +67.214891
Entropy (-ST):   -2.562698
Local:           -3.376809
--------------------------
Free energy:   -135.260664
Extrapolated:  -133.979315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44136    1.50226
  0   350     -0.41766    1.40852
  0   351     -0.39696    1.31881
  0   352     -0.38398    1.25937

  1   349     -0.38296    1.25459
  1   350     -0.37036    1.19478
  1   351     -0.33758    1.03343
  1   352     -0.33297    1.01035


Fermi level: -0.33090

No gap

Forces in eV/Ang:
  0 Pd    0.10591   -0.07547    0.11175
  1 Pd    0.02608   -0.02712    0.14763
  2 Pd   -0.00839    0.06503   -0.04288
  3 Pd    0.00025    0.02141   -0.00993
  4 Pd   -0.00983    0.10493   -0.15696
  5 Au   -0.14504   -0.03510   -0.27827
  6 Pd   -0.04674    0.06933    0.08452
  7 Pd   -0.11158    0.03853    0.06956
  8 Pd    0.05376   -0.15567    0.01632
  9 Au    0.21983   -0.01660   -0.02108
 10 Pd   -0.00725    0.03682    0.03120
 11 Au   -0.13165    0.05783   -0.20152
 12 Pd   -0.06289    0.04953    0.08163
 13 Pd    0.11489    0.06048    0.08942
 14 Pd   -0.01298    0.01405    0.02407
 15 Pd    0.02750   -0.03480    0.05814
 16 Pd    0.08394    0.01553    0.00884
 17 Au    0.17537    0.10470    0.12940
 18 Pd    0.04961   -0.06309    0.19742
 19 Pd    0.12588   -0.05332    0.10652
 20 Pd   -0.02699    0.06697    0.02132
 21 Pd   -0.04481    0.06394   -0.00324
 22 Pd   -0.07123    0.03504   -0.17496
 23 Pd   -0.23116   -0.13879   -0.12095
 24 Pd    0.02017   -0.05710    0.13575
 25 Au    0.13201   -0.10849   -0.07032
 26 Pd   -0.04681    0.01996   -0.06284
 27 Au    0.06198   -0.09818   -0.23356
 28 Au   -0.09526    0.13436   -0.23248
 29 Pd   -0.06201    0.00919   -0.18602
 30 Pd   -0.09863    0.02919   -0.02964
 31 Pd   -0.03469    0.10198    0.00202
 32 Au    0.01783   -0.08074   -0.03261
 33 Pd    0.06939    0.00950   -0.02775
 34 Pd   -0.01562    0.09732   -0.02494
 35 Pd   -0.04378   -0.01427    0.08603
 36 Pd    0.03858   -0.05610    0.06106
 37 Au   -0.06846   -0.07708    0.11801
 38 Au    0.02870   -0.05548   -0.01960
 39 Pd    0.02134    0.02162    0.02713
 40 Pd   -0.01281   -0.14076    0.13068
 41 Pd    0.05804   -0.09057   -0.04521
 42 Pd    0.05025   -0.04387    0.18409
 43 Pd    0.00636   -0.01463    0.23313
 44 Pd   -0.11081    0.00669    0.00320
 45 Pd   -0.02257    0.02315    0.02378
 46 Pd    0.03494    0.17978   -0.20072

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312654   -0.001825   10.043293    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090377    2.188006   10.076614    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576021    4.022428   10.821673    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772492    1.866531   10.800138    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.293631    3.679357   11.596112    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.491349    1.501674   11.503465    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950263    3.323484   12.436808    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154057    1.132081   12.452514    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708238    2.947504   13.281467    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.894226    0.765326   13.282302    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393931    2.580424   14.103564    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.600767    0.367773   14.148479    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054870    2.195104   14.923216    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294231    0.030949   14.933990    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787569    1.833972   15.769982    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575296    4.020093   15.745190    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495356    1.457114   16.587808    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.328096    3.666071   16.638698    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193872    1.082000   17.431089    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007665    3.277803   17.408402    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895147    0.736451   18.178685    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691581    2.939072   18.183216    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569373    0.378662   18.929231    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.315984    2.527737   18.940770    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874611    4.371752   10.071364    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.678820    6.569942    9.969204    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.161772    8.449013   10.785392    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.421568    6.193310   10.727415    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.832877    8.049402   11.501726    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.074110    5.838016   11.574579    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.551804    7.702951   12.470380    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.754430    5.490733   12.457703    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.287522    7.315362   13.277535    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.476284    5.094997   13.279409    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976571    6.947931   14.124534    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184370    4.743552   14.090713    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670403    6.587236   14.919237    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.862914    4.391516   14.928154    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.371441    6.234171   15.762953    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.185941    8.447270   15.780361    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.094560    5.853399   16.625786    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878249    8.036780   16.582371    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773797    5.494946   17.439606    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.561562    7.695284   17.446573    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.455718    5.128972   18.185968    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284492    7.339602   18.178203    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.985719    7.017572   18.912319    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:40:07  -140.315978  -1.75
iter:   2 19:41:30  -175.501703  -1.25  -1.86
iter:   3 19:42:53  -137.861364  -1.83  -1.47
iter:   4 19:44:08  -134.561297  -2.36  -2.09
iter:   5 19:45:11  -134.265905  -3.18  -2.51
iter:   6 19:46:14  -134.221430c -3.42  -2.63
iter:   7 19:47:16  -134.144263c -3.69  -2.68
iter:   8 19:48:36  -134.125139c -4.58  -2.83
iter:   9 19:50:05  -134.112531c -4.22  -2.93
iter:  10 19:51:34  -134.109344c -4.45  -3.13
iter:  11 19:53:02  -134.107599c -4.93  -3.25
iter:  12 19:54:31  -134.106394c -5.19  -3.32
iter:  13 19:55:59  -134.109153c -4.90  -3.36
iter:  14 19:57:20  -134.105663c -5.33  -3.44
iter:  15 19:58:42  -134.105406c -5.76  -3.50
iter:  16 20:00:04  -134.105082c -5.59  -3.71
iter:  17 20:01:27  -134.105071c -5.98  -3.92
iter:  18 20:02:50  -134.105016c -6.27  -4.04c
iter:  19 20:04:12  -134.105052c -6.41  -4.11c
iter:  20 20:05:36  -134.104693c -6.59  -4.23c
iter:  21 20:06:57  -134.104951c -6.99  -4.15c
iter:  22 20:08:22  -134.104851c -7.09  -4.40c
iter:  23 20:09:43  -134.104868c -7.29  -4.50c
iter:  24 20:11:07  -134.104917c -7.31  -4.61c
iter:  25 20:12:29  -134.104955c -7.70c -4.75c

Converged after 25 iterations.

Dipole moment: (-156.535941, -1.759425, 0.126296) |e|*Ang

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

Kinetic:       -228.760153
Potential:      +31.656556
External:        +0.000000
XC:             +67.637361
Entropy (-ST):   -2.548410
Local:           -3.364514
--------------------------
Free energy:   -135.379160
Extrapolated:  -134.104955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45110    1.49934
  0   350     -0.42686    1.40298
  0   351     -0.40428    1.30437
  0   352     -0.39561    1.26453

  1   349     -0.39240    1.24951
  1   350     -0.37956    1.18841
  1   351     -0.34619    1.02383
  1   352     -0.34054    0.99559


Fermi level: -0.34142

No gap

Forces in eV/Ang:
  0 Pd    0.04960   -0.08970    0.03159
  1 Pd   -0.00944   -0.00273    0.02734
  2 Pd    0.01451    0.05448   -0.01655
  3 Pd   -0.00182   -0.00651   -0.00688
  4 Pd   -0.06632    0.00043   -0.06818
  5 Au   -0.04475   -0.02471   -0.10775
  6 Pd   -0.00358    0.00151    0.20743
  7 Pd   -0.03564   -0.01766    0.14365
  8 Pd    0.01549    0.00364   -0.00772
  9 Au   -0.06754   -0.04214   -0.03901
 10 Pd   -0.03500   -0.00902   -0.00492
 11 Au    0.07341   -0.01910   -0.11386
 12 Pd    0.02511   -0.01347    0.06142
 13 Pd   -0.01610   -0.04554    0.05286
 14 Pd    0.03446   -0.03918   -0.02520
 15 Pd    0.05768   -0.01726    0.00561
 16 Pd    0.05966   -0.01611   -0.22979
 17 Au    0.05336    0.02654    0.07481
 18 Pd    0.00895    0.00615    0.12347
 19 Pd    0.05212   -0.02827    0.10915
 20 Pd   -0.02343    0.06771    0.05341
 21 Pd   -0.06887    0.03608    0.03566
 22 Pd   -0.08379    0.02305    0.00433
 23 Pd   -0.11157   -0.05247    0.05446
 24 Pd    0.01909    0.00097    0.00059
 25 Au    0.07838   -0.03840   -0.00653
 26 Pd   -0.02853   -0.02747    0.03475
 27 Au    0.00872   -0.00072   -0.11086
 28 Au    0.01324    0.00580   -0.15076
 29 Pd   -0.03157    0.08933   -0.06766
 30 Pd   -0.05226    0.00520   -0.01636
 31 Pd   -0.02277    0.10061    0.07265
 32 Au   -0.01152    0.02446   -0.09034
 33 Pd    0.02449    0.05909   -0.05975
 34 Pd   -0.01125    0.00309   -0.05513
 35 Pd   -0.01440    0.04623    0.04074
 36 Pd    0.01833    0.00967    0.05584
 37 Au    0.01609    0.02436    0.04802
 38 Au    0.02213    0.00168   -0.01434
 39 Pd    0.02481   -0.03492   -0.06385
 40 Pd   -0.01010   -0.07733   -0.01097
 41 Pd    0.08108   -0.01068   -0.25077
 42 Pd    0.02263   -0.02737    0.07168
 43 Pd    0.03858   -0.02774    0.09426
 44 Pd   -0.02353    0.00366    0.02766
 45 Pd   -0.03194   -0.02217    0.04667
 46 Pd   -0.00602    0.09695    0.05293

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327558   -0.016812   10.057635    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092031    2.185191   10.096539    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575937    4.030636   10.818454    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.769111    1.871527   10.795933    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286072    3.684814   11.575443    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.481703    1.502709   11.459487    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944792    3.329660   12.464880    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142053    1.135792   12.473683    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714703    2.945858   13.281479    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891166    0.763953   13.276982    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390482    2.582612   14.104820    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.609025    0.367031   14.134593    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053249    2.194152   14.935231    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297438    0.031152   14.946697    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791156    1.829210   15.772448    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582166    4.015012   15.749145    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507618    1.454005   16.561131    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.347948    3.673114   16.665758    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198945    1.078332   17.462786    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.023853    3.269200   17.431937    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891062    0.748396   18.184415    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680841    2.947138   18.186445    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552739    0.384778   18.911766    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.283303    2.510604   18.933644    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878376    4.366280   10.086410    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.695525    6.557405    9.961491    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.153855    8.448987   10.783149    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.430487    6.184755   10.690978    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.826011    8.052296   11.452854    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067585    5.846869   11.549818    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.539742    7.705719   12.469103    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748023    5.506839   12.467796    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.287465    7.314311   13.264004    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480297    5.098098   13.270565    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974989    6.949023   14.120364    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181976    4.746464   14.097969    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674701    6.585586   14.929256    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.861846    4.391738   14.940138    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.373550    6.233482   15.764560    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.191167    8.445988   15.779135    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.095613    5.837000   16.638972    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892315    8.028792   16.550344    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779190    5.489587   17.465012    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.566735    7.690998   17.477639    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.444568    5.129495   18.188697    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279936    7.338859   18.182993    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.987764    7.044842   18.898256    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:14:26  -135.374686  -2.02
iter:   2 20:15:31  -141.933774  -2.04  -2.19
iter:   3 20:16:32  -134.895596  -2.42  -1.86
iter:   4 20:17:33  -134.216243  -3.21  -2.37
iter:   5 20:18:40  -134.219475  -3.60  -2.88
iter:   6 20:20:08  -134.184524c -4.09  -2.81
iter:   7 20:21:36  -134.176206c -4.47  -3.05
iter:   8 20:23:03  -134.174466c -4.49  -3.17
iter:   9 20:24:31  -134.172988c -4.86  -3.30
iter:  10 20:25:58  -134.177070c -5.02  -3.39
iter:  11 20:27:27  -134.171653c -5.17  -3.34
iter:  12 20:28:54  -134.170923c -5.19  -3.52
iter:  13 20:30:22  -134.170838c -5.74  -3.75
iter:  14 20:31:49  -134.171374c -6.05  -3.82
iter:  15 20:33:16  -134.170607c -6.06  -3.94
iter:  16 20:34:38  -134.170939c -6.11  -3.99
iter:  17 20:35:56  -134.170755c -6.62  -4.16c
iter:  18 20:37:18  -134.170881c -7.00  -4.22c
iter:  19 20:38:39  -134.170791c -7.02  -4.22c
iter:  20 20:40:02  -134.170798c -6.98  -4.33c
iter:  21 20:41:22  -134.170732c -6.98  -4.44c
iter:  22 20:42:43  -134.170882c -7.55c -4.49c

Converged after 22 iterations.

Dipole moment: (-155.199554, -0.923267, 0.124744) |e|*Ang

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

Kinetic:       -231.824207
Potential:      +34.086426
External:        +0.000000
XC:             +68.193357
Entropy (-ST):   -2.530700
Local:           -3.361108
--------------------------
Free energy:   -135.436233
Extrapolated:  -134.170882

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46041    1.48985
  0   350     -0.43754    1.39819
  0   351     -0.41330    1.29159
  0   352     -0.41029    1.27774

  1   349     -0.40349    1.24607
  1   350     -0.39291    1.19577
  1   351     -0.35695    1.01857
  1   352     -0.35067    0.98716


Fermi level: -0.35324

No gap

Forces in eV/Ang:
  0 Pd   -0.01214   -0.02846   -0.00750
  1 Pd   -0.02412    0.01525    0.02659
  2 Pd   -0.00256    0.00914    0.00970
  3 Pd   -0.01699   -0.01426    0.02853
  4 Pd   -0.02025   -0.04873    0.03170
  5 Au    0.02218   -0.02630    0.00388
  6 Pd    0.00096    0.00900    0.08298
  7 Pd   -0.03818   -0.00933    0.05963
  8 Pd   -0.02986    0.03683   -0.02480
  9 Au   -0.01869   -0.03605   -0.02817
 10 Pd    0.01485    0.03029   -0.04215
 11 Au    0.00800   -0.01698   -0.19172
 12 Pd    0.02779   -0.00924    0.10124
 13 Pd    0.00776   -0.09944    0.02941
 14 Pd    0.04353   -0.03658   -0.06190
 15 Pd    0.05089    0.01817   -0.01501
 16 Pd    0.02192    0.00867   -0.06942
 17 Au   -0.04588   -0.05406    0.03386
 18 Pd   -0.03176    0.02908    0.02620
 19 Pd   -0.03092    0.01886    0.03651
 20 Pd   -0.00228   -0.01995    0.00285
 21 Pd    0.00300   -0.02344    0.01447
 22 Pd   -0.05475    0.01579   -0.02415
 23 Pd   -0.03906   -0.00547    0.06960
 24 Pd   -0.00587    0.03131    0.00800
 25 Au    0.01200    0.00325    0.01002
 26 Pd    0.01941   -0.01229    0.03999
 27 Au   -0.00012    0.01081   -0.02983
 28 Au    0.05093   -0.01295   -0.05370
 29 Pd    0.01113    0.02363    0.02613
 30 Pd    0.00550   -0.00986   -0.02247
 31 Pd   -0.01167    0.03600    0.02825
 32 Au   -0.06434    0.01128   -0.04540
 33 Pd    0.00333    0.07340   -0.03191
 34 Pd   -0.01848   -0.01274   -0.09290
 35 Pd   -0.02552    0.04016   -0.00328
 36 Pd    0.03751   -0.01387    0.02529
 37 Au    0.06690    0.02926    0.06801
 38 Au    0.02829    0.00525   -0.01796
 39 Pd    0.00577   -0.06149   -0.02549
 40 Pd    0.03258    0.04977   -0.03951
 41 Pd    0.00713    0.00543   -0.07357
 42 Pd   -0.03371    0.03741   -0.01329
 43 Pd    0.00446    0.00958    0.00801
 44 Pd    0.04661   -0.02188    0.03418
 45 Pd    0.01422   -0.03012    0.02520
 46 Pd   -0.01661    0.04550    0.05589

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331342   -0.024523   10.062310    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090036    2.185908   10.108219    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575123    4.033905   10.818688    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.765490    1.872193   10.797853    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282110    3.681201   11.572049    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.481369    1.500555   11.443137    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942505    3.333615   12.481817    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132766    1.136863   12.486478    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713419    2.949497   13.278594    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.889726    0.760031   13.272181    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391869    2.587753   14.100229    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.611373    0.365193   14.107279    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055204    2.193019   14.951696    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300486    0.020097   14.954639    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797224    1.823638   15.766509    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589984    4.015513   15.748919    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514197    1.454212   16.547329    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.349648    3.668745   16.680106    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196989    1.080105   17.476848    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.025781    3.268517   17.443961    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889617    0.749261   18.185753    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678432    2.946773   18.188643    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.540779    0.388873   18.900506    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.266768    2.503634   18.937459    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878769    4.367689   10.094338    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.702332    6.553216    9.959405    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.153565    8.448276   10.786077    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.434295    6.182181   10.673896    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.828862    8.051934   11.428363    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066947    5.851140   11.543825    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536486    7.705591   12.466144    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744314    5.515707   12.473712    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.279656    7.314431   13.254871    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481860    5.107008   13.264325    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972259    6.947916   14.108363    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178053    4.751440   14.099678    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.680876    6.582727   14.935342    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.869276    4.394717   14.952827    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.377444    6.233722   15.763422    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.193520    8.438706   15.777329    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.100511    5.838117   16.640387    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.897149    8.026104   16.534183    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776714    5.492698   17.472797    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.568463    7.691109   17.490040    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.446043    5.126854   18.193419    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280634    7.335409   18.186949    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.986804    7.060143   18.897164    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:44:41  -134.409497  -2.55
iter:   2 20:46:01  -136.161093  -2.79  -2.58
iter:   3 20:47:21  -134.264184  -3.14  -2.13
iter:   4 20:48:41  -134.208463  -3.92  -2.84
iter:   5 20:50:11  -134.202545c -4.56  -3.17
iter:   6 20:51:33  -134.200092c -4.64  -3.28
iter:   7 20:52:53  -134.198927c -4.79  -3.41
iter:   8 20:54:14  -134.198037c -5.41  -3.52
iter:   9 20:55:35  -134.197491c -5.46  -3.64
iter:  10 20:56:57  -134.197730c -5.61  -3.82
iter:  11 20:58:17  -134.197037c -6.03  -3.96
iter:  12 20:59:45  -134.197466c -6.31  -3.87
iter:  13 21:01:04  -134.197209c -6.36  -4.06c
iter:  14 21:02:25  -134.197234c -6.53  -4.11c
iter:  15 21:03:38  -134.197229c -6.69  -4.33c
iter:  16 21:04:56  -134.197246c -7.07  -4.47c
iter:  17 21:06:16  -134.197126c -7.26  -4.52c
iter:  18 21:07:35  -134.197328c -7.41c -4.55c

Converged after 18 iterations.

Dipole moment: (-154.719184, -0.015066, 0.121347) |e|*Ang

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

Kinetic:       -233.269735
Potential:      +35.266348
External:        +0.000000
XC:             +68.417516
Entropy (-ST):   -2.522029
Local:           -3.350443
--------------------------
Free energy:   -135.458343
Extrapolated:  -134.197328

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46536    1.48672
  0   350     -0.44409    1.40145
  0   351     -0.41953    1.29370
  0   352     -0.41716    1.28280

  1   349     -0.40861    1.24305
  1   350     -0.39938    1.19915
  1   351     -0.36186    1.01423
  1   352     -0.35597    0.98479


Fermi level: -0.35901

No gap

Forces in eV/Ang:
  0 Pd   -0.00494    0.00220   -0.02164
  1 Pd   -0.02009    0.00941    0.03319
  2 Pd   -0.00240   -0.01734    0.01619
  3 Pd   -0.01243   -0.00059    0.02355
  4 Pd   -0.00433   -0.00816    0.03560
  5 Au    0.01074   -0.00060    0.01993
  6 Pd   -0.00487    0.00129    0.04742
  7 Pd    0.00202   -0.01036    0.03099
  8 Pd   -0.01381    0.03858   -0.01636
  9 Au   -0.03220   -0.01548   -0.00364
 10 Pd    0.00986    0.01157   -0.01533
 11 Au    0.01780   -0.00781   -0.08798
 12 Pd    0.02195   -0.00835    0.06572
 13 Pd   -0.02164   -0.03191    0.01142
 14 Pd    0.03441   -0.02142   -0.03027
 15 Pd    0.03424    0.01364    0.00075
 16 Pd   -0.01406   -0.01950   -0.04960
 17 Au   -0.03087   -0.00043    0.00285
 18 Pd   -0.01884   -0.00564    0.02125
 19 Pd   -0.02471    0.02156    0.02403
 20 Pd   -0.02713   -0.00153   -0.03420
 21 Pd   -0.01299   -0.00233   -0.02355
 22 Pd   -0.01493    0.00439   -0.01759
 23 Pd   -0.00455   -0.00363    0.07494
 24 Pd   -0.01672    0.02069    0.01733
 25 Au   -0.00468    0.00280   -0.00530
 26 Pd    0.01206    0.00117    0.01542
 27 Au    0.02188   -0.01529   -0.00289
 28 Au    0.03224   -0.00755   -0.02931
 29 Pd   -0.00345   -0.00647    0.02936
 30 Pd    0.02266   -0.02245   -0.02886
 31 Pd    0.00499    0.00192    0.01123
 32 Au   -0.03392    0.01410   -0.02483
 33 Pd   -0.01547    0.03110   -0.02568
 34 Pd   -0.00712   -0.01256   -0.05965
 35 Pd    0.01250    0.00687    0.02062
 36 Pd    0.01063    0.01813   -0.00027
 37 Au    0.02397    0.01269    0.03924
 38 Au    0.03114   -0.03086    0.03187
 39 Pd    0.00401   -0.02657   -0.00764
 40 Pd    0.00467    0.03042   -0.02791
 41 Pd    0.00963    0.02588   -0.05282
 42 Pd   -0.00313    0.02880    0.00566
 43 Pd    0.00129    0.00372    0.00093
 44 Pd    0.03204   -0.00689    0.02427
 45 Pd    0.00692   -0.02038    0.01791
 46 Pd   -0.01369   -0.00007    0.04720

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.334963   -0.029700   10.063441    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086118    2.187259   10.123640    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574096    4.033459   10.821073    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.761023    1.873563   10.802138    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278885    3.679759   11.572973    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.481094    1.499865   11.430855    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939357    3.337116   12.501139    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.126613    1.136608   12.500387    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711727    2.956915   13.274568    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.884588    0.755710   13.268768    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393967    2.592802   14.095936    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.615697    0.363359   14.077227    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059072    2.191239   14.972733    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299299    0.010452   14.962456    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806292    1.816963   15.759396    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600340    4.017227   15.749961    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516616    1.450433   16.529984    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.348961    3.668359   16.691941    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193881    1.078735   17.492528    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.025347    3.270493   17.457367    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883433    0.751224   18.180727    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673540    2.947666   18.185519    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.530280    0.392545   18.888048    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.252524    2.496515   18.949953    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876530    4.370653   10.104571    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.707432    6.549354    9.955739    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.154166    8.448619   10.788938    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.441877    6.176122   10.658941    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.833919    8.051570   11.403441    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064837    5.852512   11.541527    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536937    7.702107   12.459454    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742445    5.522346   12.479419    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.270363    7.316121   13.244700    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480571    5.116409   13.255828    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969540    6.945818   14.092123    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178103    4.754767   14.105502    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.686288    6.584041   14.939528    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.876076    4.397663   14.967782    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.385041    6.227819   15.769099    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.196102    8.431039   15.775857    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.103751    5.841106   16.639370    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903060    8.027712   16.514165    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776116    5.498309   17.482273    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570026    7.691250   17.501746    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.449998    5.124556   18.200063    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281569    7.330474   18.192386    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.984569    7.071868   18.900763    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:09:29  -134.669536  -2.48
iter:   2 21:10:47  -141.599676  -2.28  -2.39
iter:   3 21:12:05  -134.520963  -2.73  -1.85
iter:   4 21:13:24  -134.229644  -3.43  -2.57
iter:   5 21:14:37  -134.218025c -4.18  -3.10
iter:   6 21:15:37  -134.216068c -4.68  -3.24
iter:   7 21:16:38  -134.213526c -4.67  -3.33
iter:   8 21:17:38  -134.212810c -5.21  -3.50
iter:   9 21:18:54  -134.213208c -5.46  -3.59
iter:  10 21:20:19  -134.211965c -5.64  -3.71
iter:  11 21:21:44  -134.212179c -5.76  -3.72
iter:  12 21:23:08  -134.212240c -6.07  -3.97
iter:  13 21:24:32  -134.211998c -6.41  -3.99
iter:  14 21:25:48  -134.212020c -6.53  -4.07c
iter:  15 21:27:05  -134.212210c -6.50  -4.22c
iter:  16 21:28:23  -134.211893c -6.87  -4.30c
iter:  17 21:29:40  -134.212052c -7.17  -4.44c
iter:  18 21:30:58  -134.212040c -7.41c -4.50c

Converged after 18 iterations.

Dipole moment: (-154.367885, 0.696532, 0.120761) |e|*Ang

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

Kinetic:       -234.487656
Potential:      +36.252825
External:        +0.000000
XC:             +68.632431
Entropy (-ST):   -2.513712
Local:           -3.352783
--------------------------
Free energy:   -135.468896
Extrapolated:  -134.212040

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46958    1.48564
  0   350     -0.44882    1.40244
  0   351     -0.42615    1.30334
  0   352     -0.42221    1.28534

  1   349     -0.41214    1.23849
  1   350     -0.40427    1.20102
  1   351     -0.36585    1.01171
  1   352     -0.35956    0.98027


Fermi level: -0.36351

No gap

Forces in eV/Ang:
  0 Pd   -0.00072    0.01550   -0.01625
  1 Pd   -0.01042    0.00885    0.02601
  2 Pd   -0.00699   -0.00875   -0.00137
  3 Pd   -0.01119    0.01140    0.01729
  4 Pd    0.00861    0.00287    0.04772
  5 Au    0.02103    0.00706    0.02790
  6 Pd   -0.00185   -0.00655    0.01187
  7 Pd    0.01205    0.00121   -0.00220
  8 Pd   -0.00795    0.01110    0.01721
  9 Au   -0.00545    0.01312    0.02418
 10 Pd    0.00790    0.00807    0.00646
 11 Au   -0.00511    0.01132   -0.01447
 12 Pd    0.00067   -0.01066    0.02298
 13 Pd   -0.00282    0.00093   -0.00412
 14 Pd    0.00833    0.01089   -0.02405
 15 Pd   -0.00178    0.01066   -0.00708
 16 Pd   -0.00986    0.00485    0.02843
 17 Au   -0.01629   -0.03032    0.01141
 18 Pd   -0.03555   -0.00692   -0.00560
 19 Pd   -0.02699    0.02521   -0.00601
 20 Pd   -0.00924   -0.00924   -0.04914
 21 Pd    0.00968    0.00116   -0.04585
 22 Pd    0.00314   -0.00219   -0.02395
 23 Pd    0.01056   -0.00161    0.00300
 24 Pd   -0.01763    0.00474    0.01930
 25 Au    0.00336   -0.01283   -0.01714
 26 Pd    0.00713    0.00352   -0.01090
 27 Au    0.00031   -0.01016   -0.00148
 28 Au   -0.00198   -0.00756   -0.00093
 29 Pd    0.00603   -0.01520    0.03688
 30 Pd    0.02845   -0.01916   -0.04084
 31 Pd    0.00659   -0.02145   -0.01252
 32 Au   -0.00170   -0.01557    0.03577
 33 Pd    0.00063   -0.00739    0.01596
 34 Pd   -0.00004   -0.00264   -0.01608
 35 Pd    0.01321   -0.00772    0.01371
 36 Pd    0.00779    0.01365   -0.01784
 37 Au    0.01008   -0.00037    0.00907
 38 Au   -0.00305    0.00274    0.00311
 39 Pd   -0.01467   -0.00794   -0.01009
 40 Pd    0.01558    0.03252   -0.00196
 41 Pd   -0.01481    0.00393    0.01079
 42 Pd    0.01199    0.03151    0.00290
 43 Pd    0.00028   -0.00673   -0.01863
 44 Pd    0.00654   -0.00339    0.02750
 45 Pd    0.00589   -0.00677    0.01073
 46 Pd   -0.00478   -0.01658   -0.01034

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.335034   -0.028822   10.061242    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084132    2.188600   10.127972    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573327    4.032502   10.821319    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.759305    1.874606   10.804959    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279103    3.679551   11.578961    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.483407    1.500127   11.433698    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938962    3.336593   12.505941    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.127313    1.136256   12.502538    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710330    2.959337   13.275727    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.882846    0.756045   13.270795    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395023    2.594277   14.095831    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.615918    0.364201   14.070274    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060118    2.189752   14.978563    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298490    0.008517   14.963021    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808793    1.816995   15.755155    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602006    4.018822   15.749187    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515775    1.450411   16.529657    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.346370    3.664870   16.694069    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189254    1.078028   17.493709    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.021832    3.273845   17.458484    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881418    0.750483   18.174722    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673772    2.947817   18.180143    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.529134    0.392743   18.884575    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.252301    2.495720   18.953355    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874188    4.372018   10.107371    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.708412    6.547707    9.953693    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.155264    8.448770   10.788707    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.442643    6.174549   10.657572    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.835092    8.050679   11.400990    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065213    5.851435   11.546087    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540334    7.699320   12.453762    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743050    5.521124   12.479050    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.268557    7.314963   13.246912    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480481    5.117583   13.256143    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969067    6.945247   14.087371    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.179532    4.754756   14.107973    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.687948    6.585931   14.938203    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.878474    4.398280   14.970985    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.386073    6.227162   15.770064    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.194828    8.428642   15.773901    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.105772    5.845350   16.638009    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.902333    8.028791   16.511572    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777245    5.502717   17.483241    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570371    7.690523   17.500600    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.451809    5.123822   18.204273    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282318    7.328756   18.194648    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.983496    7.071205   18.901671    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:32:52  -134.297287  -3.45
iter:   2 21:34:10  -136.120761  -2.99  -2.75
iter:   3 21:35:27  -134.217150  -3.37  -2.12
iter:   4 21:36:44  -134.217244  -4.37  -3.52
iter:   5 21:38:01  -134.215634c -5.35  -3.48
iter:   6 21:39:18  -134.215705c -5.77  -3.71
iter:   7 21:40:35  -134.215555c -5.79  -3.84
iter:   8 21:41:53  -134.215555c -6.01  -4.00
iter:   9 21:43:13  -134.215733c -6.51  -4.16c
iter:  10 21:44:31  -134.215361c -6.74  -4.19c
iter:  11 21:45:49  -134.215394c -6.43  -4.11c
iter:  12 21:47:09  -134.215418c -7.00  -4.47c
iter:  13 21:48:27  -134.215314c -7.27  -4.53c
iter:  14 21:49:45  -134.215334c -7.37  -4.65c
iter:  15 21:51:05  -134.215341c -7.58c -4.81c

Converged after 15 iterations.

Dipole moment: (-154.356823, 0.703664, 0.122439) |e|*Ang

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

Kinetic:       -234.334602
Potential:      +36.139670
External:        +0.000000
XC:             +68.597316
Entropy (-ST):   -2.513241
Local:           -3.361104
--------------------------
Free energy:   -135.471961
Extrapolated:  -134.215341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46930    1.48683
  0   350     -0.44863    1.40408
  0   351     -0.42593    1.30500
  0   352     -0.42190    1.28663

  1   349     -0.41143    1.23790
  1   350     -0.40315    1.19848
  1   351     -0.36545    1.01264
  1   352     -0.35884    0.97960


Fermi level: -0.36292

No gap

Forces in eV/Ang:
  0 Pd    0.00255    0.01199   -0.01499
  1 Pd   -0.00399    0.00628    0.01836
  2 Pd   -0.00120   -0.00956   -0.00445
  3 Pd    0.00043    0.00658    0.01500
  4 Pd    0.00469    0.01018    0.03288
  5 Au    0.00682    0.00932    0.01446
  6 Pd    0.00136   -0.00503    0.00658
  7 Pd    0.01485   -0.00479   -0.00251
  8 Pd    0.00257    0.00043    0.01137
  9 Au   -0.00060    0.00616    0.01116
 10 Pd    0.00303   -0.00253    0.02227
 11 Au    0.00517    0.00131    0.01071
 12 Pd   -0.00773   -0.00271    0.00391
 13 Pd   -0.01187    0.01866   -0.01212
 14 Pd   -0.00343    0.01030   -0.00847
 15 Pd   -0.00015    0.01163   -0.00226
 16 Pd   -0.01084   -0.00266    0.00852
 17 Au   -0.00342    0.00599   -0.00324
 18 Pd   -0.01416   -0.01896   -0.00685
 19 Pd   -0.00479    0.01103   -0.00961
 20 Pd   -0.00198   -0.00125   -0.04270
 21 Pd    0.00478    0.00321   -0.03599
 22 Pd   -0.00171   -0.00226   -0.02106
 23 Pd   -0.00153   -0.00508   -0.00291
 24 Pd   -0.01234   -0.00192    0.01259
 25 Au   -0.00054   -0.01235   -0.02413
 26 Pd   -0.00055   -0.00131   -0.00232
 27 Au    0.00534   -0.00503   -0.00086
 28 Au   -0.00506   -0.00207   -0.00212
 29 Pd   -0.00381   -0.00713    0.02441
 30 Pd    0.01086   -0.00744   -0.01723
 31 Pd    0.00799   -0.01573   -0.00938
 32 Au    0.01076   -0.00653    0.01580
 33 Pd    0.00057   -0.01600    0.01708
 34 Pd    0.01337    0.00416    0.00764
 35 Pd    0.01092   -0.01444    0.02551
 36 Pd   -0.00579    0.01408   -0.02453
 37 Au   -0.00273    0.00718    0.00170
 38 Au   -0.00611   -0.01120    0.01776
 39 Pd   -0.01014    0.00343   -0.00216
 40 Pd   -0.00330    0.00141   -0.00878
 41 Pd   -0.00620    0.00478   -0.00071
 42 Pd    0.01878    0.01366   -0.00071
 43 Pd   -0.00007   -0.00735   -0.02092
 44 Pd   -0.00454    0.00021    0.01127
 45 Pd   -0.00222    0.00420   -0.00009
 46 Pd    0.00194   -0.00283   -0.01728

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    41.838    41.837   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    166.079   166.079   1.2% |
Hamiltonian:                                25.716     0.226   0.0% |
 Atomic:                                     3.557     2.496   0.0% |
  XC Correction:                             1.061     1.061   0.0% |
 Calculate atomic Hamiltonians:             15.452    15.452   0.1% |
 Communicate:                                0.014     0.014   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.065     0.065   0.0% |
 XC 3D grid:                                 6.401     6.401   0.0% |
LCAO initialization:                       100.357     0.533   0.0% |
 LCAO eigensolver:                           7.157     0.003   0.0% |
  Calculate projections:                     0.043     0.043   0.0% |
  DenseAtomicCorrection:                     0.044     0.044   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.441     0.441   0.0% |
  Potential matrix:                          6.570     6.570   0.0% |
  Sum over cells:                            0.044     0.044   0.0% |
 LCAO to grid:                              90.504    90.504   0.7% |
 Set positions (LCAO WFS):                   2.164     0.583   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.155     1.155   0.0% |
  ST tci:                                    0.335     0.335   0.0% |
  mktci:                                     0.088     0.088   0.0% |
PWDescriptor:                                0.645     0.645   0.0% |
Redistribute:                                0.064     0.064   0.0% |
SCF-cycle:                               12910.318   693.242   5.2% |-|
 Davidson:                               10593.798  1880.436  14.1% |-----|
  Apply H:                                1105.665  1082.853   8.1% |--|
   HMM T:                                   22.812    22.812   0.2% |
  Subspace diag:                          1762.689     0.053   0.0% |
   calc_h_matrix:                         1319.053   271.442   2.0% ||
    Apply H:                              1047.611  1024.889   7.7% |--|
     HMM T:                                 22.722    22.722   0.2% |
   diagonalize:                             34.419    34.419   0.3% |
   rotate_psi:                             409.164   409.164   3.1% ||
  calc. matrices:                         3879.459  1684.803  12.7% |----|
   Apply H:                               2194.657  2148.978  16.2% |-----|
    HMM T:                                  45.679    45.679   0.3% |
  diagonalize:                            1195.098  1195.098   9.0% |---|
  rotate_psi:                              770.451   770.451   5.8% |-|
 Density:                                 1049.740     0.012   0.0% |
  Atomic density matrices:                   2.669     2.669   0.0% |
  Mix:                                     413.563   413.563   3.1% ||
  Multipole moments:                         0.167     0.167   0.0% |
  Pseudo density:                          633.329   633.319   4.8% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              539.743     3.506   0.0% |
  Atomic:                                   66.779    43.515   0.3% |
   XC Correction:                           23.264    23.264   0.2% |
  Calculate atomic Hamiltonians:           329.642   329.642   2.5% ||
  Communicate:                               0.251     0.251   0.0% |
  Poisson:                                   1.573     1.573   0.0% |
  XC 3D grid:                              137.992   137.992   1.0% |
 Orthonormalize:                            33.795     0.004   0.0% |
  calc_s_matrix:                             5.471     5.471   0.0% |
  inverse-cholesky:                          0.535     0.535   0.0% |
  projections:                              18.764    18.764   0.1% |
  rotate_psi_s:                              9.021     9.021   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      58.437    58.437   0.4% |
-------------------------------------------------------------------
Total:                                             13303.454 100.0%

Memory usage: 1.32 GiB
Date: Wed Mar 22 21:51:29 2023
