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

User:   lacmarco@node040.cluster
Date:   Thu Mar 23 05:24:58 2023
Arch:   x86_64
Pid:    76691
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 ...

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

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

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: 223.31 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    Au                 
                         Au             Pd        
                   Pd             Pd              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PAu            APd                
          Au             Pd             Pd        
                   Au     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd    Pd       Au                
          Pd                                      
                          Au                      
                    Au                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Au     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 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 Au     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 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 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 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:28:37  -179.824890
iter:   2 05:29:46  -166.676086  -1.27  -1.19
iter:   3 05:30:58  -158.668830  -1.59  -1.27
iter:   4 05:32:11  -149.402050  -0.70  -1.32
iter:   5 05:33:25  -154.382653  -1.35  -1.60
iter:   6 05:34:38  -142.495019  -1.81  -1.62
iter:   7 05:35:51  -139.951688  -2.26  -1.83
iter:   8 05:37:04  -138.776975  -2.13  -1.93
iter:   9 05:38:18  -138.502209  -2.64  -2.04
iter:  10 05:39:31  -138.500129c -2.95  -2.11
iter:  11 05:40:45  -138.996868  -3.09  -2.16
iter:  12 05:41:57  -138.202349  -2.61  -2.15
iter:  13 05:43:11  -138.049923  -3.14  -2.37
iter:  14 05:44:24  -138.010995c -3.90  -2.59
iter:  15 05:45:37  -137.979852c -3.82  -2.69
iter:  16 05:46:51  -137.985919c -3.98  -2.88
iter:  17 05:48:05  -137.985930c -4.13  -2.95
iter:  18 05:49:17  -137.968527c -4.75  -2.99
iter:  19 05:50:31  -137.967987c -4.92  -3.26
iter:  20 05:51:44  -137.967295c -5.06  -3.34
iter:  21 05:52:57  -137.967137c -5.36  -3.46
iter:  22 05:54:11  -137.967274c -5.83  -3.56
iter:  23 05:55:26  -137.969841c -5.69  -3.61
iter:  24 05:56:34  -137.967197c -5.76  -3.42
iter:  25 05:57:48  -137.966849c -6.09  -3.73
iter:  26 05:59:04  -137.966849c -6.40  -3.85
iter:  27 06:00:16  -137.966693c -6.60  -3.95
iter:  28 06:01:30  -137.966653c -6.63  -4.05c
iter:  29 06:02:45  -137.966800c -6.44  -4.16c
iter:  30 06:03:59  -137.966576c -6.82  -3.99
iter:  31 06:05:00  -137.966504c -6.99  -4.27c
iter:  32 06:05:56  -137.966533c -7.59c -4.43c

Converged after 32 iterations.

Dipole moment: (-157.471518, -0.017001, 0.031826) |e|*Ang

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

Kinetic:       -236.690476
Potential:      +35.431624
External:        +0.000000
XC:             +67.772549
Entropy (-ST):   -2.587897
Local:           -3.186281
--------------------------
Free energy:   -139.260481
Extrapolated:  -137.966533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45343    1.52297
  0   355     -0.44861    1.50526
  0   356     -0.41964    1.38973
  0   357     -0.38199    1.21961

  1   354     -0.39163    1.26497
  1   355     -0.38019    1.21100
  1   356     -0.37429    1.18263
  1   357     -0.34823    1.05436


Fermi level: -0.33734

No gap

Forces in eV/Ang:
  0 Au   -0.08021   -0.13654   -0.05950
  1 Au    0.09672   -0.08493   -0.20028
  2 Pd   -0.04059   -0.03058   -0.02648
  3 Pd    0.19154   -0.17976    0.20302
  4 Au   -0.08567    0.06839   -0.57864
  5 Pd   -0.29365   -0.03064   -0.12257
  6 Pd    0.08779    0.01816    0.26697
  7 Pd    0.00106   -0.12022    0.29974
  8 Pd   -0.04699   -0.12795   -0.12110
  9 Pd   -0.01202    0.03530   -0.16199
 10 Pd    0.08461   -0.15503    0.12832
 11 Pd    0.17150   -0.01421   -0.20367
 12 Pd   -0.12875    0.03600   -0.10323
 13 Pd    0.11323   -0.07510   -0.13285
 14 Au   -0.36149   -0.01928   -0.28913
 15 Pd    0.02390    0.35380   -0.11188
 16 Au    0.45891   -0.20789    0.02441
 17 Pd    0.12835   -0.02106   -0.09534
 18 Pd    0.18290   -0.07982    0.23924
 19 Pd   -0.10713   -0.03603    0.19461
 20 Pd   -0.18711   -0.04659    0.01056
 21 Au   -0.14983    0.27632    0.68031
 22 Pd   -0.02409   -0.09229   -0.21834
 23 Pd    0.08279    0.06027   -0.24914
 24 Au    0.11835    0.11367   -0.05664
 25 Pd    0.00243   -0.00779    0.36116
 26 Pd    0.17731   -0.16317    0.16921
 27 Pd    0.03305    0.06716   -0.02478
 28 Pd   -0.02748    0.11880   -0.28719
 29 Pd   -0.07490    0.22322   -0.29010
 30 Pd   -0.14863    0.11550    0.03708
 31 Pd   -0.04594    0.06527   -0.05233
 32 Pd    0.01047    0.12982    0.01540
 33 Au   -0.11148    0.08737    0.12413
 34 Au    0.00158   -0.03509    0.02872
 35 Pd    0.11341   -0.10249    0.29823
 36 Pd    0.04152    0.04749    0.07818
 37 Pd   -0.02994   -0.00176   -0.07586
 38 Pd   -0.03498    0.11806    0.10727
 39 Pd   -0.29146   -0.00194    0.04138
 40 Pd    0.00524   -0.10175   -0.09843
 41 Pd    0.11471   -0.19976    0.12032
 42 Pd    0.14731    0.04068    0.12138
 43 Pd    0.12279   -0.20025    0.21449
 44 Pd   -0.04235    0.12293   -0.13718
 45 Pd   -0.18060    0.16720   -0.20524
 46 Au   -0.09765   -0.12528    0.06238
 47 Au    0.09547    0.12838    0.06481

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.272865   -0.013654    9.994050    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.085744    2.190152    9.979972    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584048    4.027791   10.816738    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812075    1.814228   10.839688    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.272319    3.671248   11.580910    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.456334    1.462699   11.626516    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.982444    3.299784   12.484857    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178585    1.087301   12.488134    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685815    2.918732   13.265437    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894126    0.736411   13.261348    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391754    2.549583   14.109765    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605256    0.365020   14.076566    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063197    2.202245   14.905996    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292209   -0.007510   14.903035    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.756772    1.830276   15.706793    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590497    4.066229   15.724518    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.531591    1.444974   16.557534    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293721    3.662303   16.545559    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196769    1.091340   17.398404    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.962953    3.294365   17.393941    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.876617    0.728223   18.194922    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.675530    2.959158   18.261897    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585698    0.357212   18.991419    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391572    2.571113   18.988338    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.883093    4.408657    9.994336    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666687    6.595157   10.036116    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.196210    8.411822   10.836308    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386598    6.236210   10.816909    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868510    8.073578   11.610054    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068582    5.885376   11.609763    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549174    7.706808   12.461867    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764257    5.503139   12.452926    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281933    7.341799   13.279086    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.474551    5.138909   13.289960    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973823    6.958866   14.099805    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189820    4.753482   14.126757    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670597    6.600684   14.924137    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868264    4.397114   14.908734    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379795    6.241300   15.746434    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.149333    8.427946   15.739845    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076596    5.852879   16.545250    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882730    8.041723   16.567125    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783582    5.500681   17.386618    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576317    7.675233   17.395929    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481464    5.142465   18.180149    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.262826    7.345537   18.173342    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.168714    4.751203   19.019491    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.983212    6.975214   19.019734    ( 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 06:07:34  -140.010642  -1.69
iter:   2 06:08:33  -138.834963  -2.31  -2.14
iter:   3 06:09:55  -140.633273  -2.59  -2.34
iter:   4 06:11:18  -138.335338  -2.98  -2.05
iter:   5 06:12:41  -138.234223  -3.39  -2.60
iter:   6 06:14:03  -138.202572c -3.50  -2.76
iter:   7 06:15:26  -138.196589c -3.84  -2.90
iter:   8 06:16:49  -138.190561c -4.30  -2.98
iter:   9 06:18:12  -138.188165c -4.76  -3.08
iter:  10 06:19:36  -138.189523c -4.73  -3.13
iter:  11 06:20:58  -138.183265c -4.76  -3.15
iter:  12 06:22:21  -138.183305c -5.22  -3.35
iter:  13 06:23:44  -138.183785c -5.39  -3.44
iter:  14 06:25:07  -138.183693c -5.45  -3.52
iter:  15 06:26:30  -138.183355c -5.57  -3.62
iter:  16 06:27:49  -138.184132c -5.79  -3.76
iter:  17 06:29:03  -138.182954c -5.91  -3.64
iter:  18 06:30:21  -138.182879c -6.27  -3.94
iter:  19 06:31:39  -138.182780c -6.48  -4.04c
iter:  20 06:32:57  -138.182753c -6.62  -4.09c
iter:  21 06:34:15  -138.182705c -6.76  -4.17c
iter:  22 06:35:32  -138.182777c -6.97  -4.26c
iter:  23 06:36:51  -138.182690c -7.08  -4.15c
iter:  24 06:38:09  -138.182704c -7.38  -4.31c
iter:  25 06:39:28  -138.182698c -7.43c -4.42c

Converged after 25 iterations.

Dipole moment: (-152.744670, 0.733039, 0.027431) |e|*Ang

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

Kinetic:       -244.229255
Potential:      +41.755914
External:        +0.000000
XC:             +68.771142
Entropy (-ST):   -2.584538
Local:           -3.188231
--------------------------
Free energy:   -139.474968
Extrapolated:  -138.182698

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45803    1.51434
  0   355     -0.45327    1.49659
  0   356     -0.42638    1.38875
  0   357     -0.38513    1.20131

  1   354     -0.39943    1.26879
  1   355     -0.38680    1.20930
  1   356     -0.38119    1.18233
  1   357     -0.35115    1.03415


Fermi level: -0.34431

No gap

Forces in eV/Ang:
  0 Au    0.01898   -0.02597    0.04196
  1 Au    0.15255   -0.13071    0.02914
  2 Pd   -0.02171   -0.00296    0.00103
  3 Pd    0.00115   -0.03191    0.01714
  4 Au   -0.00822    0.00058   -0.21991
  5 Pd   -0.02374    0.02443   -0.12587
  6 Pd   -0.08626    0.06543   -0.04404
  7 Pd   -0.06808    0.05171   -0.06588
  8 Pd    0.06258   -0.00284    0.00089
  9 Pd    0.01331   -0.07628   -0.04643
 10 Pd   -0.00244    0.04087   -0.09628
 11 Pd    0.00889   -0.01550    0.00515
 12 Pd   -0.08349   -0.01730    0.03500
 13 Pd    0.03362   -0.09451    0.01138
 14 Au    0.11711   -0.00046    0.12016
 15 Pd   -0.05665   -0.08199    0.07378
 16 Au   -0.09620   -0.00353   -0.00634
 17 Pd    0.04502   -0.00994   -0.01896
 18 Pd    0.12267   -0.01923    0.17562
 19 Pd    0.01609   -0.03564    0.12670
 20 Pd   -0.02193    0.02722   -0.03779
 21 Au   -0.06754    0.01669    0.17991
 22 Pd   -0.01992    0.02458   -0.18192
 23 Pd    0.01643    0.04701   -0.18528
 24 Au    0.03626   -0.03188    0.02007
 25 Pd    0.02061   -0.00649    0.21930
 26 Pd    0.02423   -0.01351    0.03636
 27 Pd   -0.01875    0.04579    0.03363
 28 Pd   -0.02983    0.00558   -0.17630
 29 Pd   -0.03368    0.04212   -0.13308
 30 Pd   -0.06158    0.05799    0.01244
 31 Pd   -0.07687    0.05750    0.02126
 32 Pd    0.01595   -0.06069    0.02852
 33 Au    0.10165   -0.02113   -0.05341
 34 Au    0.00226    0.08238   -0.04546
 35 Pd   -0.07610   -0.02727   -0.06449
 36 Pd   -0.02999    0.09177    0.04392
 37 Pd    0.05766    0.02456    0.04200
 38 Pd    0.02623    0.04601   -0.00775
 39 Pd   -0.05927   -0.01210   -0.03117
 40 Pd    0.04274   -0.02243    0.09754
 41 Pd    0.03684    0.00605   -0.04034
 42 Pd    0.02681   -0.02749    0.10018
 43 Pd    0.07121   -0.08558    0.16275
 44 Pd    0.02220    0.02896   -0.04980
 45 Pd   -0.01596    0.00497   -0.03818
 46 Au   -0.05969    0.05683    0.00785
 47 Au   -0.06734    0.00226    0.01889

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.273379   -0.019616    9.997702    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.105705    2.173005    9.979113    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580634    4.026790   10.816294    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816299    1.806645   10.846034    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.269524    3.672777   11.542755    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447278    1.464911   11.609134    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.974200    3.307847   12.485392    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170621    1.090799   12.486807    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692152    2.915666   13.262954    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895431    0.728217   13.252442    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393274    2.551067   14.101211    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609962    0.362898   14.072820    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050653    2.200984   14.907897    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298572   -0.020200   14.901533    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.762790    1.829811   15.714715    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584361    4.064166   15.730784    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.530106    1.440121   16.557312    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301743    3.660687   16.541299    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215066    1.087379   17.424115    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.962552    3.289415   17.412959    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870048    0.730421   18.190715    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.664408    2.967017   18.297531    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582847    0.358125   18.965416    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.395267    2.577915   18.961282    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.889874    4.407345    9.995480    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669157    6.594229   10.069554    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.202839    8.406753   10.844187    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385104    6.243016   10.820324    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.864424    8.076770   11.583239    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.063032    5.895084   11.587956    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538776    7.716077   12.464118    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.754258    5.511278   12.454303    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284028    7.337452   13.282761    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.484095    5.138296   13.286345    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.974121    6.967781   14.095085    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183315    4.748094   14.125561    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.667966    6.612463   14.930959    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874388    4.399957   14.912040    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382125    6.249219   15.747815    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.136156    8.426484   15.737071    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.081722    5.848075   16.554590    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.889502    8.038167   16.564962    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789873    5.498325   17.400962    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587292    7.660918   17.419602    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483164    5.148487   18.171378    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.257097    7.349690   18.164480    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.159626    4.755194   19.021744    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.977352    6.978220   19.023334    ( 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 06:41:23  -139.056522  -2.18
iter:   2 06:42:42  -138.667650  -2.48  -2.30
iter:   3 06:44:01  -138.567263  -3.18  -2.50
iter:   4 06:45:20  -138.288358  -3.63  -2.47
iter:   5 06:46:38  -138.253537c -4.25  -2.85
iter:   6 06:47:57  -138.247962c -4.27  -3.08
iter:   7 06:49:16  -138.245349c -4.66  -3.18
iter:   8 06:50:33  -138.244320c -4.66  -3.30
iter:   9 06:51:32  -138.244113c -5.26  -3.46
iter:  10 06:52:31  -138.244045c -5.17  -3.55
iter:  11 06:53:31  -138.244210c -5.38  -3.68
iter:  12 06:54:30  -138.245901c -5.69  -3.80
iter:  13 06:55:29  -138.244024c -5.89  -3.53
iter:  14 06:56:28  -138.243749c -5.88  -3.91
iter:  15 06:57:47  -138.243611c -6.13  -4.10c
iter:  16 06:59:11  -138.243571c -6.69  -4.20c
iter:  17 07:00:34  -138.243563c -6.74  -4.26c
iter:  18 07:01:57  -138.243557c -6.75  -4.37c
iter:  19 07:03:21  -138.243578c -7.27  -4.49c
iter:  20 07:04:44  -138.243552c -7.51c -4.41c

Converged after 20 iterations.

Dipole moment: (-151.633705, 1.538161, 0.024334) |e|*Ang

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

Kinetic:       -244.932393
Potential:      +42.215623
External:        +0.000000
XC:             +68.976207
Entropy (-ST):   -2.576105
Local:           -3.214937
--------------------------
Free energy:   -139.531604
Extrapolated:  -138.243552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.46278    1.51179
  0   355     -0.45536    1.48387
  0   356     -0.42988    1.38050
  0   357     -0.38960    1.19664

  1   354     -0.40356    1.26274
  1   355     -0.39219    1.20904
  1   356     -0.38401    1.16963
  1   357     -0.35492    1.02585


Fermi level: -0.34975

No gap

Forces in eV/Ang:
  0 Au    0.04004    0.01958    0.02256
  1 Au    0.11118   -0.09352    0.03543
  2 Pd   -0.01513    0.00895    0.01416
  3 Pd   -0.04021    0.04750   -0.03427
  4 Au    0.03117   -0.01930   -0.12684
  5 Pd    0.05687    0.02580   -0.07701
  6 Pd   -0.06685    0.03069   -0.03682
  7 Pd   -0.03595    0.05511   -0.07973
  8 Pd    0.00611    0.03619    0.05078
  9 Pd   -0.00529    0.03365    0.06783
 10 Pd   -0.03634    0.02659   -0.08192
 11 Pd   -0.03614    0.03996    0.01630
 12 Pd    0.05362   -0.02828    0.04682
 13 Pd   -0.04772    0.02432    0.06818
 14 Au    0.04949    0.00162    0.06720
 15 Pd   -0.00513   -0.09101    0.04421
 16 Au   -0.01310    0.01327   -0.08904
 17 Pd   -0.00955   -0.00821   -0.03630
 18 Pd   -0.03912    0.01889    0.06053
 19 Pd    0.03677    0.00051    0.05139
 20 Pd    0.06449   -0.00215   -0.01379
 21 Au   -0.01877   -0.01262    0.07484
 22 Pd   -0.02976    0.03117   -0.07025
 23 Pd   -0.01841    0.02914   -0.08744
 24 Au    0.00102   -0.05770    0.02156
 25 Pd    0.02142   -0.01867    0.05476
 26 Pd   -0.05503    0.01550   -0.02663
 27 Pd   -0.01476    0.01713    0.02679
 28 Pd   -0.01052   -0.01782   -0.06768
 29 Pd   -0.00513   -0.04897   -0.03687
 30 Pd    0.00996    0.01209    0.05998
 31 Pd   -0.03060   -0.00710    0.10305
 32 Pd   -0.00557   -0.05077   -0.01588
 33 Au   -0.00738   -0.01210   -0.01807
 34 Au   -0.03090   -0.00577   -0.02074
 35 Pd   -0.00154    0.02749   -0.10371
 36 Pd    0.01516   -0.02066    0.01810
 37 Pd    0.00017    0.00645    0.04803
 38 Pd    0.01127   -0.07710   -0.05688
 39 Pd    0.10137    0.02232   -0.03482
 40 Pd    0.05389    0.00687    0.01851
 41 Pd   -0.03520    0.00254   -0.04949
 42 Pd   -0.03077   -0.01636    0.06495
 43 Pd   -0.01121    0.04366    0.07143
 44 Pd    0.02239   -0.05261   -0.00059
 45 Pd    0.06949   -0.03899    0.05400
 46 Au   -0.02899    0.07394    0.01598
 47 Au   -0.06511    0.00671    0.00143

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.277988   -0.020403   10.001243    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.127880    2.154199    9.981410    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577102    4.027325   10.817740    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.814375    1.808562   10.845704    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.271830    3.671445   11.507546    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448760    1.468713   11.592034    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963619    3.314709   12.483505    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163298    1.097949   12.478996    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694528    2.918104   13.267577    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895032    0.730360   13.256797    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389861    2.553434   14.088965    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608520    0.367331   14.071619    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052297    2.197220   14.913611    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295532   -0.021906   14.908648    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.767492    1.829671   15.723129    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581938    4.055194   15.737483    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.532702    1.438116   16.545748    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304437    3.658859   16.534125    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217772    1.087748   17.442972    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966150    3.287495   17.427965    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874459    0.730365   18.187638    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.656744    2.970803   18.326123    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577740    0.361567   18.945401    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.394907    2.584604   18.938335    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.893453    4.400495    9.998103    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672812    6.591383   10.091439    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.199592    8.405439   10.845010    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383017    6.248194   10.824711    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861419    8.076701   11.562577    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059764    5.894119   11.572958    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535151    7.721898   12.473152    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746487    5.513672   12.467798    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284083    7.330700   13.282022    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485058    5.137415   13.284086    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.970158    6.969552   14.091114    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182183    4.748895   14.114613    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669545    6.614068   14.936385    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876088    4.401715   14.918658    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384004    6.242860   15.741883    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.142191    8.428933   15.732009    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090555    5.846353   16.559040    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888262    8.035253   16.558989    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789403    5.495826   17.415468    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.590670    7.659924   17.438973    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486227    5.144794   18.167009    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.262510    7.347648   18.166571    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.151822    4.764935   19.025238    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.967855    6.981429   19.025373    ( 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 07:06:46  -138.639218  -2.45
iter:   2 07:08:08  -139.220948  -2.72  -2.46
iter:   3 07:09:32  -138.815495  -2.99  -2.30
iter:   4 07:10:55  -138.289885  -3.68  -2.40
iter:   5 07:12:18  -138.283070  -4.30  -3.13
iter:   6 07:13:41  -138.279280c -4.64  -3.20
iter:   7 07:15:04  -138.277857c -4.80  -3.33
iter:   8 07:16:27  -138.277414c -5.18  -3.45
iter:   9 07:17:37  -138.277075c -5.31  -3.56
iter:  10 07:18:54  -138.277342c -5.53  -3.75
iter:  11 07:20:12  -138.277981c -5.85  -3.82
iter:  12 07:21:31  -138.277170c -6.04  -3.68
iter:  13 07:22:49  -138.277048c -6.22  -3.91
iter:  14 07:24:08  -138.276951c -6.19  -4.06c
iter:  15 07:25:26  -138.276865c -6.55  -4.27c
iter:  16 07:26:45  -138.276845c -6.90  -4.36c
iter:  17 07:28:03  -138.276860c -6.97  -4.43c
iter:  18 07:29:21  -138.276808c -7.12  -4.29c
iter:  19 07:30:39  -138.276786c -7.35  -4.45c
iter:  20 07:31:57  -138.276793c -7.57c -4.67c

Converged after 20 iterations.

Dipole moment: (-151.912025, 1.685421, 0.022131) |e|*Ang

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

Kinetic:       -245.679952
Potential:      +42.757792
External:        +0.000000
XC:             +69.114255
Entropy (-ST):   -2.568396
Local:           -3.184690
--------------------------
Free energy:   -139.560991
Extrapolated:  -138.276793

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.46704    1.50671
  0   355     -0.45865    1.47489
  0   356     -0.43379    1.37313
  0   357     -0.39565    1.19869

  1   354     -0.40738    1.25429
  1   355     -0.39675    1.20394
  1   356     -0.38730    1.15827
  1   357     -0.36049    1.02553


Fermi level: -0.35538

No gap

Forces in eV/Ang:
  0 Au    0.00899    0.00955   -0.00084
  1 Au    0.04802   -0.03543   -0.01477
  2 Pd   -0.00317    0.00817    0.02167
  3 Pd    0.01250    0.02396    0.00575
  4 Au    0.00980   -0.00241   -0.06856
  5 Pd    0.01648    0.00591   -0.03689
  6 Pd   -0.01707   -0.00429    0.00057
  7 Pd    0.00034    0.01483    0.00633
  8 Pd   -0.03884    0.02130    0.01333
  9 Pd   -0.01625    0.04313    0.01129
 10 Pd    0.01470    0.02273   -0.07560
 11 Pd   -0.04884    0.01160   -0.04222
 12 Pd    0.02601   -0.00391    0.02203
 13 Pd    0.01701    0.02619    0.03865
 14 Au    0.02679    0.03388    0.05197
 15 Pd    0.00249   -0.03978    0.03434
 16 Au   -0.01002    0.01707   -0.05496
 17 Pd    0.03204    0.01330   -0.05058
 18 Pd   -0.02498   -0.00448    0.00055
 19 Pd   -0.00224    0.01443    0.03307
 20 Pd    0.02943   -0.00121    0.00773
 21 Au    0.00670   -0.00938    0.01738
 22 Pd   -0.01631    0.02698   -0.00844
 23 Pd   -0.02708    0.01306   -0.01284
 24 Au   -0.00131   -0.01828    0.02429
 25 Pd    0.01087   -0.02126   -0.00352
 26 Pd   -0.01832   -0.01547   -0.00279
 27 Pd   -0.00840   -0.00916    0.00909
 28 Pd   -0.01658    0.00513    0.01117
 29 Pd    0.01445   -0.03416   -0.01789
 30 Pd    0.01437    0.01417    0.05045
 31 Pd   -0.01199   -0.02323    0.05715
 32 Pd   -0.02230    0.02929   -0.01426
 33 Au   -0.02819   -0.02828   -0.02264
 34 Au   -0.00629   -0.01041   -0.03620
 35 Pd    0.01527   -0.00558   -0.06631
 36 Pd    0.00908   -0.03659    0.04871
 37 Pd   -0.02706   -0.01088    0.04575
 38 Pd    0.01952   -0.03253   -0.00419
 39 Pd    0.03071   -0.01252    0.00804
 40 Pd    0.00275   -0.01025   -0.02239
 41 Pd   -0.00965   -0.02079   -0.03313
 42 Pd   -0.01002    0.00449    0.04166
 43 Pd   -0.00634    0.02728    0.01020
 44 Pd   -0.00562   -0.02465   -0.00032
 45 Pd    0.03281   -0.01461    0.00579
 46 Au   -0.00356    0.02662    0.00048
 47 Au   -0.01639    0.01270    0.00500

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.280771   -0.020644   10.002746    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.146538    2.139149    9.979115    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574704    4.028502   10.821426    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816992    1.811052   10.848216    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.273377    3.671100   11.476657    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449330    1.471196   11.577175    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956265    3.317802   12.483893    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159516    1.102881   12.478061    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690248    2.921296   13.270395    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892564    0.736474   13.257977    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391514    2.557519   14.072055    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601816    0.370217   14.063385    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054323    2.195241   14.918953    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298591   -0.020838   14.916361    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.773116    1.834733   15.734465    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580530    4.046768   15.745786    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.533227    1.438593   16.533366    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312093    3.659958   16.522833    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218532    1.086246   17.454592    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966610    3.288119   17.442034    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878790    0.730387   18.187109    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.652813    2.972852   18.346737    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572923    0.366774   18.932183    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391485    2.590244   18.923167    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.895996    4.395484   10.002769    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676162    6.586944   10.105162    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.197355    8.401212   10.846743    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380859    6.249903   10.828109    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857047    8.078397   11.551823    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059712    5.890872   11.560462    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.533900    7.728014   12.484524    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740145    5.512483   12.481282    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281039    7.332624   13.280242    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.482299    5.132908   13.279588    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.967902    6.969954   14.083446    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183411    4.747051   14.101381    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671165    6.611110   14.947183    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873425    4.401105   14.928308    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387951    6.237404   15.739807    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.145804    8.427563   15.731201    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.094859    5.843036   16.558362    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887872    8.029805   16.551848    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789237    5.495404   17.429666    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.593098    7.660726   17.451835    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486547    5.141150   18.163546    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267868    7.345937   18.166005    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.146768    4.772636   19.027078    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.961407    6.985403   19.027659    ( 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 07:33:52  -138.471329  -2.60
iter:   2 07:35:10  -138.396517  -3.08  -2.62
iter:   3 07:36:27  -138.407390c -3.68  -2.80
iter:   4 07:37:47  -138.301240c -4.09  -2.70
iter:   5 07:39:04  -138.294116c -4.68  -3.16
iter:   6 07:40:23  -138.292180c -4.78  -3.33
iter:   7 07:41:41  -138.291378c -4.98  -3.45
iter:   8 07:42:59  -138.291092c -5.28  -3.57
iter:   9 07:44:18  -138.291273c -5.55  -3.71
iter:  10 07:45:36  -138.291605c -5.60  -3.81
iter:  11 07:46:55  -138.291235c -6.00  -3.77
iter:  12 07:48:13  -138.291081c -6.17  -3.88
iter:  13 07:49:32  -138.291010c -6.32  -4.05c
iter:  14 07:50:50  -138.290932c -6.42  -4.19c
iter:  15 07:52:08  -138.290868c -6.65  -4.36c
iter:  16 07:53:27  -138.290838c -6.98  -4.47c
iter:  17 07:54:45  -138.290826c -7.17  -4.47c
iter:  18 07:56:05  -138.290839c -7.47c -4.52c

Converged after 18 iterations.

Dipole moment: (-151.978383, 1.761013, 0.019286) |e|*Ang

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

Kinetic:       -246.287822
Potential:      +43.225882
External:        +0.000000
XC:             +69.234550
Entropy (-ST):   -2.562472
Local:           -3.182213
--------------------------
Free energy:   -139.572075
Extrapolated:  -138.290839

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.47084    1.50242
  0   355     -0.46161    1.46710
  0   356     -0.43754    1.36794
  0   357     -0.40095    1.20031

  1   354     -0.41189    1.25221
  1   355     -0.40050    1.19816
  1   356     -0.39074    1.15088
  1   357     -0.36549    1.02577


Fermi level: -0.36034

No gap

Forces in eV/Ang:
  0 Au   -0.00641   -0.00262    0.00063
  1 Au   -0.00640    0.00357   -0.02569
  2 Pd    0.00253   -0.00033    0.00801
  3 Pd    0.02184    0.00416    0.01181
  4 Au    0.01694   -0.01302   -0.02704
  5 Pd    0.00573   -0.00514    0.00597
  6 Pd    0.00637   -0.02741    0.00426
  7 Pd    0.02243    0.00365    0.01128
  8 Pd   -0.03713    0.00222    0.01730
  9 Pd   -0.01828    0.02819    0.02004
 10 Pd    0.00647   -0.00246   -0.02497
 11 Pd   -0.01939    0.00837   -0.02007
 12 Pd    0.03093   -0.00034    0.01135
 13 Pd    0.00545    0.02007    0.01656
 14 Au   -0.01914    0.00428    0.01320
 15 Pd    0.02075    0.01271   -0.00414
 16 Au    0.01488    0.00949   -0.02693
 17 Pd    0.01112    0.00020   -0.01750
 18 Pd   -0.02155    0.00011   -0.03604
 19 Pd   -0.01269    0.00985    0.01526
 20 Pd   -0.00313    0.00016    0.01406
 21 Au    0.00586    0.00408   -0.01374
 22 Pd    0.00198    0.01155    0.02099
 23 Pd   -0.01565   -0.00090    0.01471
 24 Au   -0.00019    0.00240    0.01824
 25 Pd   -0.00074   -0.00538   -0.01567
 26 Pd    0.00125   -0.01585    0.00402
 27 Pd   -0.00415   -0.01045   -0.00261
 28 Pd    0.00575   -0.00498    0.04591
 29 Pd    0.01035   -0.01368    0.01156
 30 Pd    0.00250   -0.01308    0.01373
 31 Pd    0.01544   -0.01146    0.00689
 32 Pd   -0.01248    0.02094    0.00366
 33 Au   -0.01471    0.00083    0.02003
 34 Au   -0.01503   -0.00744   -0.01691
 35 Pd    0.00288    0.01099   -0.03933
 36 Pd    0.01391   -0.03011    0.02591
 37 Pd   -0.02633   -0.01159    0.03208
 38 Pd    0.00221   -0.01040   -0.00670
 39 Pd    0.02490   -0.00347    0.01428
 40 Pd   -0.01147   -0.00045   -0.03278
 41 Pd   -0.00190   -0.00487   -0.00564
 42 Pd   -0.00883    0.00910    0.02077
 43 Pd   -0.00723    0.02221   -0.02895
 44 Pd   -0.00605    0.00379    0.00318
 45 Pd   -0.00091   -0.00227   -0.00862
 46 Au    0.00341   -0.00860   -0.01115
 47 Au    0.02011    0.01112   -0.00124

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.431    34.431   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    113.602   113.602   1.2% |
Hamiltonian:                                17.927     0.113   0.0% |
 Atomic:                                     4.134     2.824   0.0% |
  XC Correction:                             1.310     1.310   0.0% |
 Calculate atomic Hamiltonians:              9.312     9.312   0.1% |
 Communicate:                                0.017     0.017   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 4.292     4.292   0.0% |
LCAO initialization:                       133.890     0.388   0.0% |
 LCAO eigensolver:                           7.025     0.003   0.0% |
  Calculate projections:                     0.056     0.056   0.0% |
  DenseAtomicCorrection:                     0.062     0.062   0.0% |
  Distribute overlap matrix:                 0.140     0.140   0.0% |
  Orbital Layouts:                           0.517     0.517   0.0% |
  Potential matrix:                          6.179     6.179   0.1% |
  Sum over cells:                            0.067     0.067   0.0% |
 LCAO to grid:                             124.939   124.939   1.4% ||
 Set positions (LCAO WFS):                   1.538     0.363   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.845     0.845   0.0% |
  ST tci:                                    0.264     0.264   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.799     0.799   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                                8748.614   188.404   2.1% ||
 Davidson:                                7476.699  1335.443  14.7% |-----|
  Apply H:                                 744.834   729.376   8.0% |--|
   HMM T:                                   15.459    15.459   0.2% |
  Subspace diag:                          1255.807     0.042   0.0% |
   calc_h_matrix:                          941.761   193.343   2.1% ||
    Apply H:                               748.418   731.606   8.0% |--|
     HMM T:                                 16.813    16.813   0.2% |
   diagonalize:                             22.969    22.969   0.3% |
   rotate_psi:                             291.035   291.035   3.2% ||
  calc. matrices:                         2678.864  1176.648  12.9% |----|
   Apply H:                               1502.216  1470.610  16.2% |-----|
    HMM T:                                  31.607    31.607   0.3% |
  diagonalize:                             940.601   940.601  10.3% |---|
  rotate_psi:                              521.149   521.149   5.7% |-|
 Density:                                  691.387     0.009   0.0% |
  Atomic density matrices:                   1.877     1.877   0.0% |
  Mix:                                     273.296   273.296   3.0% ||
  Multipole moments:                         0.132     0.132   0.0% |
  Pseudo density:                          416.073   416.066   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              367.672     1.977   0.0% |
  Atomic:                                   60.613    31.620   0.3% |
   XC Correction:                           28.993    28.993   0.3% |
  Calculate atomic Hamiltonians:           212.800   212.800   2.3% ||
  Communicate:                               0.228     0.228   0.0% |
  Poisson:                                   1.069     1.069   0.0% |
  XC 3D grid:                               90.985    90.985   1.0% |
 Orthonormalize:                            24.452     0.003   0.0% |
  calc_s_matrix:                             3.773     3.773   0.0% |
  inverse-cholesky:                          0.439     0.439   0.0% |
  projections:                              13.983    13.983   0.2% |
  rotate_psi_s:                              6.254     6.254   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      41.157    41.157   0.5% |
-------------------------------------------------------------------
Total:                                              9090.464 100.0%

Memory usage: 1.36 GiB
Date: Thu Mar 23 07:56:29 2023
