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

User:   lacmarco@node437.cluster
Date:   Wed Mar 22 23:42:21 2023
Arch:   x86_64
Pid:    35600
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10760468.648328

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.15 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Pd        
                   Pd             Au              
             Au     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                PPd            APd                
          Pd             Au             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Au     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Au          
                PPd    Au       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 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 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 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 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 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 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     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 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:46:32  -177.142130
iter:   2 23:48:09  -165.415868  -1.30  -1.20
iter:   3 23:49:46  -162.916297  -1.54  -1.27
iter:   4 23:51:23  -197.760411  -0.82  -1.29
iter:   5 23:52:59  -157.269388  -0.74  -1.26
iter:   6 23:54:37  -144.456143  -1.76  -1.71
iter:   7 23:56:14  -139.449297  -1.85  -1.79
iter:   8 23:57:52  -139.053213  -2.42  -1.83
iter:   9 23:59:30  -138.872745  -2.03  -1.91
iter:  10 00:01:07  -137.423632  -2.66  -1.99
iter:  11 00:02:46  -137.219846  -2.89  -2.12
iter:  12 00:04:24  -137.115153c -3.02  -2.21
iter:  13 00:06:03  -137.001974c -3.01  -2.28
iter:  14 00:07:42  -137.012812c -3.31  -2.41
iter:  15 00:09:20  -137.014325c -3.53  -2.40
iter:  16 00:10:59  -136.944466c -3.52  -2.48
iter:  17 00:12:37  -136.885597c -3.79  -2.55
iter:  18 00:14:15  -136.883580c -3.93  -2.73
iter:  19 00:15:55  -136.870846c -4.07  -2.80
iter:  20 00:17:33  -136.870624c -4.66  -2.93
iter:  21 00:19:12  -136.868816c -4.62  -2.99
iter:  22 00:20:50  -136.896445c -4.48  -3.10
iter:  23 00:22:28  -136.865321c -4.67  -2.94
iter:  24 00:24:06  -136.865222c -5.39  -3.30
iter:  25 00:25:46  -136.864482c -4.98  -3.36
iter:  26 00:27:25  -136.864471c -5.71  -3.63
iter:  27 00:29:04  -136.864224c -5.72  -3.75
iter:  28 00:30:43  -136.864478c -6.01  -3.95
iter:  29 00:32:21  -136.864286c -6.35  -3.89
iter:  30 00:34:00  -136.864232c -6.82  -4.13c
iter:  31 00:35:39  -136.864238c -7.00  -4.35c
iter:  32 00:37:18  -136.864252c -7.22  -4.45c
iter:  33 00:38:56  -136.864252c -7.70c -4.58c

Converged after 33 iterations.

Dipole moment: (-156.481328, 1.092083, -0.004668) |e|*Ang

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

Kinetic:       -221.912417
Potential:      +24.879838
External:        +0.000000
XC:             +64.669284
Entropy (-ST):   -2.525707
Local:           -3.238104
--------------------------
Free energy:   -138.127105
Extrapolated:  -136.864252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38978    1.53875
  0   355     -0.36631    1.45027
  0   356     -0.35795    1.41631
  0   357     -0.32906    1.29022

  1   354     -0.32474    1.27031
  1   355     -0.30673    1.18498
  1   356     -0.29365    1.12115
  1   357     -0.28286    1.06768


Fermi level: -0.26930

No gap

Forces in eV/Ang:
  0 Pd    0.03827   -0.02664    0.27073
  1 Pd    0.06804   -0.09773    0.17967
  2 Pd    0.09798   -0.14009    0.18563
  3 Pd    0.10345   -0.04831    0.07353
  4 Pd   -0.42688    0.00030   -0.51755
  5 Pd   -0.20700    0.10293   -0.24153
  6 Au    0.30746   -0.13381   -0.19483
  7 Au   -0.26762    0.05309   -0.21267
  8 Pd    0.22844   -0.06956    0.10831
  9 Pd    0.31485    0.13480    0.05610
 10 Pd   -0.23680   -0.06045    0.18744
 11 Pd    0.16247    0.18225   -0.06308
 12 Pd    0.00334   -0.21367    0.14764
 13 Pd   -0.14640    0.03677    0.17717
 14 Pd   -0.05809    0.01263   -0.33447
 15 Pd    0.02761    0.13657   -0.21990
 16 Pd    0.29111   -0.01536   -0.05204
 17 Pd   -0.17400   -0.17009    0.00549
 18 Pd   -0.09401   -0.20032    0.17998
 19 Au    0.00091   -0.12225    0.46927
 20 Pd   -0.07871   -0.18348    0.02621
 21 Au    0.11198    0.08355    0.44435
 22 Pd    0.02778    0.01279   -0.29976
 23 Pd   -0.05012   -0.05421   -0.36567
 24 Pd    0.14232   -0.11691    0.18569
 25 Au    0.04762    0.00475   -0.04006
 26 Pd    0.05345    0.11383   -0.18540
 27 Pd   -0.05255   -0.07686   -0.07486
 28 Pd    0.03270    0.31307   -0.32552
 29 Au   -0.00567    0.12641   -1.23813
 30 Pd   -0.24652    0.04641    0.03972
 31 Pd    0.25473   -0.01370   -0.00109
 32 Au   -0.35262    0.14504    0.06689
 33 Pd   -0.26778   -0.18990    0.00718
 34 Au    0.41423    0.20061    0.15432
 35 Au   -0.32671   -0.36698    0.47604
 36 Pd    0.25478   -0.12377   -0.10774
 37 Pd    0.34077   -0.06437    0.01304
 38 Pd   -0.24135    0.07303    0.22502
 39 Pd   -0.25731    0.19550    0.20444
 40 Pd   -0.01509    0.04545    0.20248
 41 Au    0.12500    0.00839    0.31843
 42 Pd    0.18842    0.08263    0.25750
 43 Pd    0.19326   -0.04841    0.27914
 44 Pd   -0.06344    0.09541   -0.15084
 45 Pd   -0.07836    0.12164   -0.18895
 46 Au   -0.14417    0.09770    0.15082
 47 Pd   -0.03429    0.10667   -0.27237

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284712   -0.002664   10.027073    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082876    2.188872   10.017967    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597904    4.016841   10.837950    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803265    1.827373   10.826739    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.238198    3.664438   11.587018    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464999    1.476056   11.614620    ( 0.0000,  0.0000,  0.0000)
   6 Au     9.004411    3.284586   12.438677    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.151717    1.104631   12.436893    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713357    2.924571   13.288377    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.926812    0.746362   13.283156    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.359613    2.559041   14.115678    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604354    0.384665   14.090625    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076406    2.177278   14.931084    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266246    0.003677   14.934037    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787111    1.833467   15.702260    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590868    4.044507   15.713717    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514810    1.464227   16.549889    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.263486    3.647399   16.555642    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169078    1.079291   17.392478    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973756    3.285743   17.421407    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887457    0.714534   18.196487    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.701712    2.939882   18.238301    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590884    0.367720   18.983277    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378281    2.559665   18.976686    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885490    4.385599   10.018569    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.671206    6.596410    9.995994    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183824    8.439522   10.800847    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378038    6.221808   10.811901    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.874528    8.093005   11.606221    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.075505    5.875695   11.514960    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.539385    7.699899   12.462132    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794324    5.495242   12.458051    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.245624    7.343321   13.284235    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.458922    5.111182   13.278264    ( 0.0000,  0.0000,  0.0000)
  34 Au     9.015088    6.982437   14.112365    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.145808    4.727033   14.144537    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.691922    6.583558   14.905546    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.905335    4.390853   14.917624    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.359158    6.236797   15.758208    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.152748    8.447689   15.756150    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.074563    5.867598   16.575341    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.883758    8.062537   16.586936    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.787693    5.504876   17.400229    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583364    7.690417   17.402394    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.479356    5.139713   18.178782    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273050    7.340980   18.174971    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.164062    4.773501   19.028335    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.970236    6.973043   18.986016    ( 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 00:41:21  -144.633194  -1.29
iter:   2 00:43:00  -157.871873  -1.51  -1.85
iter:   3 00:44:38  -140.004208  -1.91  -1.61
iter:   4 00:46:17  -137.751950  -2.47  -2.06
iter:   5 00:47:57  -137.490031  -2.92  -2.38
iter:   6 00:49:38  -137.389251  -2.84  -2.49
iter:   7 00:51:18  -137.276103c -3.48  -2.58
iter:   8 00:52:57  -137.246445c -3.79  -2.74
iter:   9 00:54:37  -137.241438c -4.43  -2.90
iter:  10 00:56:17  -137.237980c -4.33  -2.96
iter:  11 00:57:57  -137.235427c -4.50  -3.07
iter:  12 00:59:37  -137.232668c -4.66  -3.15
iter:  13 01:01:16  -137.231582c -5.15  -3.29
iter:  14 01:02:56  -137.231605c -5.11  -3.43
iter:  15 01:04:36  -137.231607c -5.13  -3.49
iter:  16 01:06:16  -137.230218c -5.53  -3.52
iter:  17 01:07:57  -137.230012c -5.71  -3.76
iter:  18 01:09:37  -137.229716c -6.17  -3.81
iter:  19 01:11:16  -137.229660c -6.21  -3.94
iter:  20 01:12:56  -137.229597c -6.41  -4.04c
iter:  21 01:14:36  -137.229634c -6.72  -4.17c
iter:  22 01:16:16  -137.229599c -6.92  -4.11c
iter:  23 01:17:56  -137.229597c -7.05  -4.29c
iter:  24 01:19:36  -137.229619c -6.95  -4.29c
iter:  25 01:21:16  -137.229622c -7.32  -4.42c
iter:  26 01:22:56  -137.229647c -7.24  -4.47c
iter:  27 01:24:36  -137.229665c -7.46c -4.63c

Converged after 27 iterations.

Dipole moment: (-153.985344, 1.306682, -0.002805) |e|*Ang

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

Kinetic:       -232.672733
Potential:      +34.109904
External:        +0.000000
XC:             +65.813084
Entropy (-ST):   -2.529216
Local:           -3.215313
--------------------------
Free energy:   -138.494273
Extrapolated:  -137.229665

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39694    1.53406
  0   355     -0.37069    1.43379
  0   356     -0.35873    1.38400
  0   357     -0.33093    1.25967

  1   354     -0.33328    1.27062
  1   355     -0.31710    1.19413
  1   356     -0.29843    1.10291
  1   357     -0.28747    1.04841


Fermi level: -0.27778

No gap

Forces in eV/Ang:
  0 Pd   -0.00667   -0.06439    0.11328
  1 Pd    0.05682   -0.04143    0.04575
  2 Pd   -0.02016   -0.05191    0.00464
  3 Pd    0.09540   -0.03430   -0.05541
  4 Pd   -0.04741    0.05182   -0.19235
  5 Pd   -0.09593    0.04469   -0.19196
  6 Au   -0.15597    0.17870    0.13672
  7 Au   -0.09538    0.15769    0.10418
  8 Pd    0.09240   -0.03426    0.01423
  9 Pd    0.00371   -0.08479   -0.00698
 10 Pd   -0.01830   -0.08877   -0.04170
 11 Pd    0.11003    0.02435    0.03248
 12 Pd   -0.00206   -0.06864    0.01507
 13 Pd   -0.08675    0.02129    0.05126
 14 Pd    0.06084    0.02578    0.08647
 15 Pd   -0.03323   -0.03210    0.09253
 16 Pd   -0.03514   -0.01298   -0.01778
 17 Pd    0.00597   -0.07741    0.16281
 18 Pd   -0.03214   -0.05225    0.20079
 19 Au    0.03551   -0.04945    0.25055
 20 Pd   -0.01789    0.00242    0.01350
 21 Au   -0.02369    0.01208    0.10279
 22 Pd    0.05199    0.04110   -0.11644
 23 Pd    0.01440   -0.01143   -0.18008
 24 Pd    0.21635   -0.11010    0.01326
 25 Au    0.02405   -0.03262   -0.04022
 26 Pd    0.02006    0.07500   -0.02853
 27 Pd   -0.06353   -0.00794   -0.00641
 28 Pd   -0.01523    0.06795   -0.20767
 29 Au   -0.05442    0.04364   -0.32215
 30 Pd   -0.16401    0.04008    0.00931
 31 Pd   -0.08438    0.06119   -0.04779
 32 Au    0.16180   -0.14255    0.01139
 33 Pd    0.05151   -0.02776   -0.03505
 34 Au   -0.11690   -0.10894   -0.15233
 35 Au    0.12412    0.08219   -0.20713
 36 Pd    0.08791    0.05275    0.06837
 37 Pd   -0.01865    0.00006    0.05634
 38 Pd   -0.04496    0.04414    0.04360
 39 Pd   -0.01848   -0.00373   -0.01425
 40 Pd    0.03298   -0.05540    0.00661
 41 Au    0.13576    0.04837   -0.09490
 42 Pd    0.09122   -0.01671    0.13741
 43 Pd    0.04610   -0.01813    0.22379
 44 Pd   -0.01181    0.02585   -0.02633
 45 Pd   -0.03766    0.01884    0.01065
 46 Au   -0.15226    0.08929    0.08437
 47 Pd   -0.06860    0.01930   -0.05334

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284730   -0.010720   10.045896    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090910    2.182015   10.027030    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597591    4.007882   10.842347    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816529    1.822373   10.821810    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.223806    3.670482   11.553855    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449523    1.483401   11.587237    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.992626    3.302628   12.450560    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.135044    1.124107   12.444614    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.728869    2.919135   13.292285    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.933785    0.739283   13.283508    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.352561    2.547442   14.114713    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.620548    0.391289   14.093100    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076235    2.164842   14.935907    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.253097    0.006921   14.943689    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792993    1.836733   15.705386    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587570    4.043604   15.719929    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516763    1.462396   16.546737    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.260566    3.634847   16.574726    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.163380    1.069041   17.419612    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.977912    3.277442   17.460347    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883737    0.711004   18.198604    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.701278    2.943025   18.259509    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.597520    0.372774   18.963483    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378917    2.557207   18.948108    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.913654    4.370342   10.023970    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.674997    6.592709    9.990475    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187271    8.450625   10.793672    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.369545    6.219286   10.809598    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.873433    8.107426   11.575263    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.069047    5.883405   11.451705    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.515155    7.705532   12.464042    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.789784    5.502086   12.452460    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.257151    7.329725   13.286951    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.459361    5.104002   13.274330    ( 0.0000,  0.0000,  0.0000)
  34 Au     9.010073    6.973912   14.097823    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.153482    4.728985   14.130294    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.707457    6.587133   14.911274    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.910242    4.389523   14.924459    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.348905    6.243457   15.767963    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.145249    8.451316   15.758738    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.078092    5.862087   16.580318    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.902172    8.068347   16.582495    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.802236    5.504646   17.421588    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.592750    7.687299   17.434267    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.476662    5.144707   18.172581    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267034    7.345702   18.172287    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.143328    4.785934   19.041298    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.961532    6.977507   18.974143    ( 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 01:27:03  -139.565446  -1.89
iter:   2 01:28:42  -141.507929  -1.98  -2.07
iter:   3 01:30:21  -140.101866  -2.31  -2.00
iter:   4 01:32:00  -137.453489  -2.99  -2.07
iter:   5 01:33:40  -137.375089  -3.45  -2.71
iter:   6 01:35:20  -137.348658c -4.00  -2.78
iter:   7 01:37:00  -137.341015c -4.30  -2.95
iter:   8 01:38:40  -137.335606c -4.23  -3.03
iter:   9 01:40:22  -137.331170c -4.77  -3.14
iter:  10 01:42:05  -137.329764c -5.03  -3.28
iter:  11 01:43:47  -137.329910c -5.04  -3.40
iter:  12 01:45:28  -137.329467c -5.33  -3.55
iter:  13 01:47:10  -137.329291c -5.80  -3.63
iter:  14 01:48:51  -137.329209c -5.75  -3.73
iter:  15 01:50:33  -137.329003c -5.75  -3.83
iter:  16 01:52:15  -137.329032c -6.13  -3.95
iter:  17 01:53:56  -137.328764c -6.22  -3.95
iter:  18 01:55:38  -137.328669c -6.70  -4.14c
iter:  19 01:57:20  -137.328630c -6.69  -4.25c
iter:  20 01:59:02  -137.328636c -7.09  -4.39c
iter:  21 02:00:43  -137.328641c -7.09  -4.41c
iter:  22 02:02:26  -137.328685c -7.42c -4.57c

Converged after 22 iterations.

Dipole moment: (-154.023486, 1.689142, 0.000061) |e|*Ang

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

Kinetic:       -236.022092
Potential:      +36.765158
External:        +0.000000
XC:             +66.450125
Entropy (-ST):   -2.523764
Local:           -3.259993
--------------------------
Free energy:   -138.590567
Extrapolated:  -137.328685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40223    1.52684
  0   355     -0.37616    1.42634
  0   356     -0.36029    1.35930
  0   357     -0.33650    1.25157

  1   354     -0.33999    1.26784
  1   355     -0.32470    1.19558
  1   356     -0.30246    1.08671
  1   357     -0.29154    1.03232


Fermi level: -0.28508

No gap

Forces in eV/Ang:
  0 Pd    0.00617   -0.03832    0.07273
  1 Pd    0.06427   -0.00052    0.04812
  2 Pd   -0.04531    0.02415   -0.04220
  3 Pd   -0.05278    0.03921   -0.00062
  4 Pd    0.04582    0.02894   -0.09019
  5 Pd    0.01715   -0.00933   -0.11404
  6 Au   -0.03309    0.05455    0.04692
  7 Au   -0.00080   -0.01954    0.10496
  8 Pd   -0.08661    0.00912   -0.01594
  9 Pd   -0.03589   -0.00787   -0.03484
 10 Pd    0.08834    0.09096   -0.03030
 11 Pd   -0.07563   -0.07978   -0.03784
 12 Pd   -0.00382    0.04618    0.08501
 13 Pd    0.06114   -0.04490    0.00830
 14 Pd    0.00598    0.01535    0.10622
 15 Pd    0.00923   -0.03897    0.07623
 16 Pd   -0.06069    0.01508   -0.02094
 17 Pd    0.13146    0.04181   -0.08183
 18 Pd    0.02456   -0.00169    0.09422
 19 Au   -0.03156    0.01738    0.11502
 20 Pd    0.02787    0.00081   -0.00977
 21 Au   -0.03577   -0.00227    0.04489
 22 Pd    0.02191    0.02802   -0.00618
 23 Pd   -0.00084   -0.00036    0.00910
 24 Pd    0.13849   -0.10644   -0.00562
 25 Au    0.00918   -0.04028   -0.03909
 26 Pd   -0.04743    0.05323    0.04450
 27 Pd   -0.05673    0.04483    0.02017
 28 Pd   -0.02833   -0.03748   -0.09684
 29 Au    0.00740    0.01210   -0.20365
 30 Pd    0.02792    0.01964    0.02795
 31 Pd   -0.08586    0.03612   -0.00394
 32 Au   -0.00879    0.01310   -0.06936
 33 Pd    0.06352    0.02856    0.01145
 34 Au    0.00383   -0.04007   -0.09276
 35 Au   -0.00062   -0.00602   -0.05634
 36 Pd   -0.05782    0.01175    0.04608
 37 Pd   -0.04128    0.01265    0.09485
 38 Pd    0.08300   -0.04049   -0.05507
 39 Pd    0.06341   -0.05428   -0.03051
 40 Pd    0.03428   -0.06997   -0.05318
 41 Au   -0.00043   -0.07225   -0.18242
 42 Pd   -0.02063   -0.00021    0.05091
 43 Pd   -0.01493    0.00954    0.14029
 44 Pd    0.00315   -0.01537    0.03984
 45 Pd    0.02151   -0.01251    0.05608
 46 Au   -0.08675    0.07627    0.04931
 47 Pd   -0.04555    0.01301   -0.03318

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285868   -0.019387   10.065558    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103368    2.178333   10.038642    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592181    4.006295   10.839998    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815774    1.825167   10.820277    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.220585    3.676852   11.523964    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.443772    1.486008   11.558744    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.985781    3.316312   12.460192    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.125916    1.129963   12.460148    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.725514    2.917554   13.292632    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.934375    0.736379   13.279441    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.359577    2.554334   14.111756    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.618419    0.384807   14.088558    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075679    2.164178   14.950447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.254675    0.002550   14.950200    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795761    1.840237   15.718219    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587662    4.039107   15.730940    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511773    1.463534   16.542219    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.275556    3.633897   16.571710    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.163561    1.062983   17.444859    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.975415    3.275362   17.495561    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885302    0.708191   18.198381    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.697207    2.944686   18.277818    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.603413    0.378713   18.952088    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378668    2.555712   18.934603    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.944949    4.348869   10.026931    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.678172    6.585829    9.982647    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182777    8.463239   10.795182    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.358029    6.223627   10.810749    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.869452    8.110866   11.546924    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.067322    5.889217   11.388461    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.506912    7.710857   12.468886    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.778454    5.509636   12.449614    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.257927    7.327016   13.279329    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.465905    5.103342   13.274292    ( 0.0000,  0.0000,  0.0000)
  34 Au     9.011815    6.966629   14.080638    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.153965    4.726061   14.120666    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.708173    6.589196   14.918945    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.909464    4.390153   14.940074    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.353847    6.241376   15.766421    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.148582    8.447112   15.757356    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.084015    5.850813   16.576876    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.910720    8.061151   16.558798    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.806987    5.505181   17.439275    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.596172    7.686902   17.468425    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.475465    5.145475   18.174145    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.266801    7.346950   18.177173    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.122008    4.802051   19.054453    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.951570    6.981942   18.962628    ( 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 02:04:54  -138.557584  -2.13
iter:   2 02:06:34  -138.450329  -2.28  -2.19
iter:   3 02:08:15  -138.019856  -2.93  -2.33
iter:   4 02:09:56  -137.453341  -3.47  -2.34
iter:   5 02:11:37  -137.402743  -4.20  -2.79
iter:   6 02:13:17  -137.393497c -4.21  -3.02
iter:   7 02:14:58  -137.389296c -4.60  -3.13
iter:   8 02:16:38  -137.388009c -4.76  -3.27
iter:   9 02:18:19  -137.387429c -5.07  -3.37
iter:  10 02:19:59  -137.394505c -5.06  -3.46
iter:  11 02:21:40  -137.386414c -5.07  -3.23
iter:  12 02:23:19  -137.386290c -5.71  -3.76
iter:  13 02:24:57  -137.386207c -5.87  -3.84
iter:  14 02:26:35  -137.386060c -5.99  -3.98
iter:  15 02:28:14  -137.386030c -6.19  -4.12c
iter:  16 02:29:53  -137.386106c -6.49  -4.18c
iter:  17 02:31:32  -137.385889c -6.75  -4.09c
iter:  18 02:33:11  -137.385886c -7.10  -4.37c
iter:  19 02:34:50  -137.385869c -6.94  -4.48c
iter:  20 02:36:29  -137.385905c -7.33  -4.61c
iter:  21 02:38:08  -137.385926c -7.58c -4.73c

Converged after 21 iterations.

Dipole moment: (-153.390843, 2.131681, 0.001753) |e|*Ang

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

Kinetic:       -239.451987
Potential:      +39.531798
External:        +0.000000
XC:             +67.033916
Entropy (-ST):   -2.514311
Local:           -3.242499
--------------------------
Free energy:   -138.643081
Extrapolated:  -137.385926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40892    1.51864
  0   355     -0.38424    1.42278
  0   356     -0.36270    1.33045
  0   357     -0.34777    1.26241

  1   354     -0.34850    1.26581
  1   355     -0.33280    1.19148
  1   356     -0.30992    1.07929
  1   357     -0.29553    1.00753


Fermi level: -0.29403

No gap

Forces in eV/Ang:
  0 Pd    0.00620    0.00763    0.01107
  1 Pd    0.01910    0.02555    0.03663
  2 Pd    0.01876    0.04162   -0.00904
  3 Pd   -0.05572    0.00911    0.02293
  4 Pd    0.06523    0.00078   -0.03159
  5 Pd    0.04693   -0.01076   -0.00856
  6 Au   -0.01356    0.00069    0.01490
  7 Au    0.03535    0.00478    0.05547
  8 Pd   -0.05545    0.02581    0.01078
  9 Pd   -0.04169    0.03062    0.00388
 10 Pd   -0.01229    0.03497   -0.03314
 11 Pd   -0.04983    0.01663   -0.08704
 12 Pd    0.04028    0.03108    0.08081
 13 Pd    0.04181   -0.02731    0.05720
 14 Pd   -0.02956   -0.00298    0.05454
 15 Pd    0.02944   -0.01150    0.02725
 16 Pd    0.00212    0.01325   -0.04030
 17 Pd    0.07154    0.04062   -0.04328
 18 Pd    0.02428    0.00506    0.00761
 19 Au   -0.04444    0.03980    0.07040
 20 Pd    0.05786   -0.00973   -0.02117
 21 Au   -0.02541    0.00512    0.02868
 22 Pd   -0.03358   -0.01459   -0.00088
 23 Pd   -0.00364    0.02618    0.05927
 24 Pd    0.02464   -0.05131   -0.03863
 25 Au   -0.01569   -0.01665   -0.02179
 26 Pd   -0.04412    0.00094    0.03980
 27 Pd   -0.01302    0.02308    0.00943
 28 Pd   -0.01058   -0.05291   -0.04779
 29 Au    0.02403   -0.02162   -0.10595
 30 Pd    0.02186   -0.02237    0.02266
 31 Pd   -0.00797    0.00674    0.00687
 32 Au    0.01282    0.01647   -0.05738
 33 Pd   -0.03173    0.02136    0.01228
 34 Au   -0.05612   -0.03288   -0.10166
 35 Au    0.01315    0.04754   -0.06488
 36 Pd   -0.01354   -0.05023    0.02514
 37 Pd   -0.02259   -0.00062    0.06534
 38 Pd    0.05801   -0.03099   -0.02206
 39 Pd    0.06077   -0.05407   -0.02550
 40 Pd    0.01393   -0.03201   -0.03415
 41 Au   -0.04445   -0.05642   -0.02372
 42 Pd   -0.04447    0.00717    0.02695
 43 Pd   -0.02002    0.00695    0.02876
 44 Pd    0.00448   -0.03327    0.03325
 45 Pd    0.02493   -0.01235    0.02752
 46 Au   -0.02939    0.03146    0.01915
 47 Pd    0.00395    0.02216   -0.03645

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287342   -0.023033   10.078915    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.112645    2.179337   10.050858    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593373    4.010011   10.839140    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809829    1.826416   10.822472    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.225549    3.680508   11.500128    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445302    1.487051   11.540917    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.979531    3.324732   12.467948    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.124029    1.137011   12.475434    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719475    2.919714   13.295535    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.930320    0.738994   13.278816    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.358073    2.559672   14.105790    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613670    0.386954   14.073683    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081757    2.165656   14.969649    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.258652   -0.002505   14.963938    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793207    1.841734   15.731128    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591679    4.035864   15.739867    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511476    1.465589   16.533513    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291031    3.636854   16.567880    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.165992    1.058964   17.461175    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.968446    3.278801   17.528453    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893933    0.704464   18.195499    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.691976    2.946948   18.294388    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.601717    0.379634   18.942989    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378015    2.558624   18.932156    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.966201    4.329708   10.023542    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.677761    6.580013    9.975195    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175133    8.470489   10.799974    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.349982    6.228059   10.811962    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.866234    8.107626   11.522053    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.069101    5.889838   11.332995    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.501697    7.710548   12.474656    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.772870    5.514777   12.448502    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.261735    7.326146   13.268379    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.462682    5.104464   13.275394    ( 0.0000,  0.0000,  0.0000)
  34 Au     9.003648    6.957614   14.055958    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.156978    4.731942   14.105306    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.710210    6.582506   14.926536    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.907542    4.389839   14.957317    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.361923    6.237367   15.765035    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.157053    8.438411   15.753933    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089003    5.840754   16.571863    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.910982    8.051002   16.546533    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.805243    5.506654   17.454913    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.596713    7.687071   17.492464    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.475015    5.141830   18.178222    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269160    7.346758   18.182178    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.105113    4.815560   19.065228    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.946733    6.988193   18.949651    ( 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 02:40:35  -138.300804  -2.26
iter:   2 02:42:16  -138.088893  -2.41  -2.26
iter:   3 02:43:57  -137.461369  -3.22  -2.40
iter:   4 02:45:38  -137.484846  -3.88  -2.84
iter:   5 02:47:18  -137.422659c -4.35  -2.77
iter:   6 02:48:59  -137.415962c -4.38  -3.10
iter:   7 02:50:40  -137.413894c -4.78  -3.24
iter:   8 02:52:21  -137.412906c -4.87  -3.35
iter:   9 02:54:01  -137.412240c -5.24  -3.49
iter:  10 02:55:42  -137.412407c -5.26  -3.60
iter:  11 02:57:23  -137.413828c -5.63  -3.80
iter:  12 02:59:03  -137.412109c -5.95  -3.60
iter:  13 03:00:44  -137.412092c -6.18  -3.88
iter:  14 03:02:24  -137.411973c -6.05  -4.01c
iter:  15 03:04:05  -137.411874c -6.35  -4.20c
iter:  16 03:05:46  -137.411884c -6.74  -4.32c
iter:  17 03:07:26  -137.411934c -6.87  -4.40c
iter:  18 03:09:06  -137.411788c -7.06  -4.22c
iter:  19 03:10:47  -137.411819c -7.41c -4.41c

Converged after 19 iterations.

Dipole moment: (-153.161741, 2.303891, 0.002639) |e|*Ang

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

Kinetic:       -241.802212
Potential:      +41.397518
External:        +0.000000
XC:             +67.484854
Entropy (-ST):   -2.506138
Local:           -3.238910
--------------------------
Free energy:   -138.664888
Extrapolated:  -137.411819

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41572    1.51607
  0   355     -0.39160    1.42220
  0   356     -0.36527    1.30834
  0   357     -0.35807    1.27541

  1   354     -0.35698    1.27040
  1   355     -0.33970    1.18861
  1   356     -0.31726    1.07852
  1   357     -0.29832    0.98399


Fermi level: -0.30153

No gap

Forces in eV/Ang:
  0 Pd    0.00256    0.03733   -0.01624
  1 Pd   -0.02174    0.02496   -0.00254
  2 Pd    0.04954    0.01481    0.01981
  3 Pd   -0.00360   -0.02071    0.04968
  4 Pd    0.03931    0.00008    0.02228
  5 Pd    0.03082    0.00161    0.04380
  6 Au    0.03319    0.00244    0.00063
  7 Au    0.01859   -0.01279    0.03526
  8 Pd   -0.04096    0.03434    0.00796
  9 Pd   -0.01523    0.03109    0.02293
 10 Pd   -0.00067    0.02469   -0.01512
 11 Pd   -0.04225   -0.00606   -0.03227
 12 Pd    0.01231    0.02936    0.03402
 13 Pd    0.02036   -0.01476    0.01857
 14 Pd   -0.00898   -0.01147    0.02028
 15 Pd    0.01803   -0.00252    0.01596
 16 Pd    0.00793    0.00154    0.00025
 17 Pd   -0.00176    0.01860   -0.02436
 18 Pd    0.02168    0.01006   -0.03121
 19 Au   -0.01746    0.01954    0.04569
 20 Pd    0.01845    0.01497   -0.01961
 21 Au   -0.00118    0.00357    0.00011
 22 Pd   -0.03481   -0.01261    0.00754
 23 Pd   -0.01446    0.01524    0.04134
 24 Pd   -0.04856   -0.00008   -0.04302
 25 Au   -0.01692    0.00455   -0.00809
 26 Pd   -0.02074   -0.03016    0.01505
 27 Pd    0.01809   -0.00245   -0.00216
 28 Pd   -0.00349   -0.02687    0.00004
 29 Au    0.03102   -0.04164   -0.04757
 30 Pd    0.03274   -0.01547    0.01583
 31 Pd    0.01321   -0.03959   -0.00660
 32 Au   -0.03377    0.02435   -0.02021
 33 Pd   -0.01882    0.00855    0.00664
 34 Au    0.01284    0.02413   -0.03378
 35 Au   -0.03137   -0.00005   -0.03519
 36 Pd   -0.03865   -0.02037    0.01295
 37 Pd   -0.00323   -0.00105    0.01486
 38 Pd    0.02804   -0.01346    0.00153
 39 Pd    0.02759   -0.04146   -0.01612
 40 Pd   -0.01233    0.00582   -0.01879
 41 Au   -0.00695   -0.01479   -0.05530
 42 Pd   -0.02130   -0.00205    0.00856
 43 Pd   -0.01532   -0.01267   -0.04496
 44 Pd   -0.01426   -0.01582    0.00303
 45 Pd    0.00873    0.00339   -0.01485
 46 Au    0.02196    0.00547    0.00794
 47 Pd    0.02232   -0.00418    0.01389

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287866   -0.019672   10.080060    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.112153    2.182311   10.053037    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599254    4.012270   10.841198    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808729    1.824063   10.828440    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.231191    3.681544   11.497433    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448841    1.487625   11.541693    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.981204    3.327792   12.470441    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.125489    1.137634   12.483360    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713741    2.924065   13.297010    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.927543    0.742593   13.281307    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.357907    2.563271   14.102490    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608178    0.386514   14.067279    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084311    2.169232   14.977372    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261489   -0.005166   14.968877    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792074    1.840809   15.736796    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594370    4.034634   15.744212    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511886    1.466106   16.531844    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294010    3.639327   16.565084    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168932    1.059233   17.461679    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.965243    3.281569   17.541337    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897696    0.705694   18.192678    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.690615    2.947807   18.297862    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.597581    0.378585   18.941700    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376280    2.560937   18.935803    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.965724    4.325427   10.017749    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.675798    6.579227    9.972583    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.171265    8.468684   10.802661    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.350227    6.228651   10.811964    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.865071    8.103985   11.516302    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.072827    5.885184   11.315617    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.503878    7.708892   12.477683    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.772631    5.511418   12.447220    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.259530    7.327995   13.263874    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.460419    5.105683   13.276198    ( 0.0000,  0.0000,  0.0000)
  34 Au     9.002783    6.958027   14.046270    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.154692    4.733685   14.096708    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.706233    6.579259   14.930015    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.906430    4.389715   14.962733    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366764    6.235175   15.764997    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.162042    8.431642   15.751129    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088704    5.839137   16.568534    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.910936    8.047537   16.536610    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.802779    5.506531   17.459548    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.595119    7.685525   17.492896    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473200    5.139349   18.179327    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270492    7.347149   18.181585    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.103681    4.819289   19.068646    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.948047    6.988909   18.948725    ( 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 03:13:14  -137.452422  -3.14
iter:   2 03:14:55  -137.439668  -3.82  -2.98
iter:   3 03:16:35  -137.498526c -4.16  -3.10
iter:   4 03:18:15  -137.422160c -4.54  -2.79
iter:   5 03:19:55  -137.420047c -5.21  -3.42
iter:   6 03:21:35  -137.419696c -5.33  -3.55
iter:   7 03:23:15  -137.419307c -5.49  -3.67
iter:   8 03:24:55  -137.419257c -5.83  -3.80
iter:   9 03:26:35  -137.419568c -6.14  -3.93
iter:  10 03:28:14  -137.419472c -6.13  -3.90
iter:  11 03:29:53  -137.419148c -6.42  -3.89
iter:  12 03:31:32  -137.419229c -6.66  -4.18c
iter:  13 03:33:12  -137.419132c -7.12  -4.28c
iter:  14 03:34:51  -137.419127c -7.02  -4.36c
iter:  15 03:36:30  -137.419137c -7.01  -4.55c
iter:  16 03:38:09  -137.419099c -7.49c -4.58c

Converged after 16 iterations.

Dipole moment: (-153.295433, 2.270645, 0.001241) |e|*Ang

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

Kinetic:       -242.869294
Potential:      +42.297890
External:        +0.000000
XC:             +67.643112
Entropy (-ST):   -2.503826
Local:           -3.238894
--------------------------
Free energy:   -138.671012
Extrapolated:  -137.419099

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41720    1.51614
  0   355     -0.39348    1.42393
  0   356     -0.36701    1.30964
  0   357     -0.36028    1.27891

  1   354     -0.35862    1.27122
  1   355     -0.34045    1.18519
  1   356     -0.31921    1.08095
  1   357     -0.29832    0.97667


Fermi level: -0.30298

No gap

Forces in eV/Ang:
  0 Pd   -0.00600    0.02971   -0.00249
  1 Pd   -0.01737    0.00454    0.00818
  2 Pd    0.01507    0.00113    0.00817
  3 Pd    0.00966   -0.00584    0.03855
  4 Pd    0.02014   -0.00464    0.02682
  5 Pd    0.01024    0.00136    0.05256
  6 Au    0.02000   -0.01143   -0.01013
  7 Au    0.01064    0.00180    0.00425
  8 Pd    0.00155    0.01341    0.02887
  9 Pd   -0.00988    0.01775    0.02452
 10 Pd   -0.02108   -0.00813    0.01266
 11 Pd    0.00775    0.01710   -0.01262
 12 Pd    0.00517    0.01941    0.02809
 13 Pd   -0.01226   -0.00051    0.01019
 14 Pd    0.00158    0.00709    0.00583
 15 Pd   -0.00050   -0.00493   -0.00089
 16 Pd    0.01295   -0.00476    0.00928
 17 Pd   -0.01450   -0.00120    0.00344
 18 Pd    0.00254    0.00927   -0.02943
 19 Au   -0.00537    0.01078    0.02486
 20 Pd    0.00518    0.00365   -0.01647
 21 Au    0.00535   -0.00182   -0.00323
 22 Pd   -0.02335   -0.01234   -0.01462
 23 Pd   -0.00662    0.00772    0.01062
 24 Pd   -0.01312   -0.01156   -0.03076
 25 Au   -0.00026    0.00910    0.00822
 26 Pd   -0.00536   -0.01955    0.00272
 27 Pd    0.00925   -0.00142   -0.01597
 28 Pd    0.00675   -0.01299    0.00813
 29 Au    0.01028   -0.01193   -0.01685
 30 Pd   -0.00077   -0.00990    0.00235
 31 Pd    0.02371   -0.01739   -0.01574
 32 Au   -0.01281   -0.00026    0.00596
 33 Pd   -0.01807    0.00973    0.01824
 34 Au    0.00317   -0.00236   -0.03371
 35 Au   -0.01002    0.00542   -0.00774
 36 Pd   -0.00175   -0.01597   -0.00875
 37 Pd   -0.00934    0.00047    0.01749
 38 Pd   -0.00695   -0.00702   -0.00352
 39 Pd    0.00245   -0.00746   -0.01265
 40 Pd   -0.00601    0.00053   -0.00897
 41 Au    0.00397    0.00817    0.00731
 42 Pd   -0.01445   -0.00668    0.00527
 43 Pd   -0.00657   -0.00276   -0.04720
 44 Pd   -0.00000   -0.00098    0.00608
 45 Pd   -0.00084    0.00478   -0.01252
 46 Au    0.01453    0.00163    0.00463
 47 Pd    0.01996   -0.00039    0.00232

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287168   -0.014275   10.080240    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109710    2.184137   10.055145    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603239    4.013529   10.842731    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809340    1.822632   10.836171    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.236836    3.681368   11.500402    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451921    1.487873   11.549343    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.984262    3.327577   12.470256    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.127850    1.137997   12.487554    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711264    2.927703   13.301630    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.924592    0.746347   13.285577    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.355363    2.563874   14.102838    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606824    0.388358   14.062919    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086006    2.173806   14.984629    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261157   -0.006464   14.972081    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791953    1.841599   15.740551    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595296    4.033141   15.746219    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513380    1.465692   16.532511    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293830    3.640426   16.564156    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170570    1.060869   17.457847    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.963111    3.284377   17.549780    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900070    0.706812   18.189159    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.690611    2.947761   18.298475    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592730    0.376505   18.939315    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374734    2.562969   18.939088    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.964245    4.321712   10.010936    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.675058    6.580064    9.972692    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.168776    8.465341   10.804445    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.351415    6.228976   10.809788    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.865475    8.100256   11.515214    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.075715    5.881722   11.306976    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.504899    7.706878   12.479224    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.775374    5.507891   12.444437    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.257180    7.328547   13.262692    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.457472    5.107887   13.279238    ( 0.0000,  0.0000,  0.0000)
  34 Au     9.002496    6.957379   14.037143    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.152741    4.735475   14.091746    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.704065    6.575865   14.930305    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.904115    4.389861   14.967770    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.368137    6.233064   15.763958    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164779    8.427655   15.747908    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087922    5.838208   16.565551    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.911334    8.047088   16.533004    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.799455    5.505437   17.462018    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.593320    7.684680   17.486591    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472647    5.138130   18.180993    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271045    7.347802   18.180022    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.104963    4.821177   19.070668    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.951257    6.989108   18.948760    ( 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 03:40:34  -137.508473  -3.27
iter:   2 03:42:12  -138.934712  -3.08  -2.79
iter:   3 03:43:50  -137.424802  -3.42  -2.17
iter:   4 03:45:29  -137.423406  -4.57  -3.45
iter:   5 03:47:09  -137.422525c -5.29  -3.57
iter:   6 03:48:48  -137.422708c -5.52  -3.67
iter:   7 03:50:28  -137.422236c -5.77  -3.76
iter:   8 03:52:09  -137.422290c -5.86  -3.86
iter:   9 03:53:49  -137.422378c -6.29  -4.05c
iter:  10 03:55:29  -137.422451c -6.33  -4.06c
iter:  11 03:57:10  -137.422284c -6.61  -4.07c
iter:  12 03:58:49  -137.422283c -6.68  -4.28c
iter:  13 04:00:29  -137.422198c -7.08  -4.45c
iter:  14 04:02:09  -137.422247c -7.41c -4.54c

Converged after 14 iterations.

Dipole moment: (-153.424112, 2.124176, 0.001333) |e|*Ang

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

Kinetic:       -242.771789
Potential:      +42.201775
External:        +0.000000
XC:             +67.636689
Entropy (-ST):   -2.503147
Local:           -3.237348
--------------------------
Free energy:   -138.673820
Extrapolated:  -137.422247

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41809    1.51938
  0   355     -0.39405    1.42622
  0   356     -0.36818    1.31488
  0   357     -0.36059    1.28026

  1   354     -0.35900    1.27293
  1   355     -0.34024    1.18409
  1   356     -0.31948    1.08227
  1   357     -0.29803    0.97520


Fermi level: -0.30299

No gap

Forces in eV/Ang:
  0 Pd   -0.00922    0.01062    0.00992
  1 Pd   -0.00231   -0.01566    0.00401
  2 Pd   -0.00505   -0.01501    0.00416
  3 Pd    0.01520   -0.00203    0.01452
  4 Pd   -0.01630    0.00478    0.02089
  5 Pd   -0.01064    0.00733    0.02553
  6 Au    0.00335    0.00407    0.00119
  7 Au    0.00279    0.00062    0.00195
  8 Pd    0.01499   -0.00107    0.01039
  9 Pd    0.00296   -0.01218    0.00700
 10 Pd    0.00752   -0.01000    0.01394
 11 Pd    0.00937   -0.00116    0.01551
 12 Pd   -0.00766    0.00266   -0.01157
 13 Pd   -0.01045    0.00964   -0.02238
 14 Pd    0.00157    0.00564   -0.00807
 15 Pd   -0.01198    0.00676    0.00365
 16 Pd    0.00521   -0.00272    0.01674
 17 Pd   -0.01485   -0.00230    0.01972
 18 Pd   -0.00445   -0.00109   -0.00602
 19 Au    0.00500   -0.00376    0.01568
 20 Pd   -0.02089   -0.00412   -0.00765
 21 Au    0.00336    0.00072    0.00227
 22 Pd    0.00538   -0.00205   -0.00698
 23 Pd    0.00629   -0.00376   -0.01262
 24 Pd    0.02004   -0.01434   -0.00697
 25 Au    0.00971    0.00519    0.00834
 26 Pd    0.01089    0.00408   -0.00036
 27 Pd    0.00399   -0.00240   -0.00739
 28 Pd   -0.00214    0.01661    0.00524
 29 Au   -0.00057    0.00105   -0.00604
 30 Pd   -0.00402    0.00464   -0.01713
 31 Pd    0.00509   -0.00932   -0.01839
 32 Au    0.00042   -0.00377    0.00118
 33 Pd    0.00677   -0.00477   -0.01148
 34 Au    0.00703   -0.00426   -0.00505
 35 Au    0.00948   -0.01117    0.00335
 36 Pd   -0.00418    0.00280   -0.01469
 37 Pd   -0.01189    0.00457   -0.01159
 38 Pd   -0.01763    0.00141    0.00583
 39 Pd   -0.01027    0.01365   -0.00526
 40 Pd   -0.00277    0.01223    0.00024
 41 Au   -0.00518   -0.00362   -0.00897
 42 Pd    0.00676   -0.00449   -0.00098
 43 Pd    0.00964   -0.00466   -0.02142
 44 Pd    0.00701    0.01551   -0.00113
 45 Pd   -0.00589    0.00243   -0.01690
 46 Au   -0.00130    0.00647   -0.00186
 47 Pd   -0.00018   -0.00023   -0.00643

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    41.639    41.639   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    202.544   202.544   1.3% ||
Hamiltonian:                                28.301     0.115   0.0% |
 Atomic:                                     4.131     2.154   0.0% |
  XC Correction:                             1.977     1.977   0.0% |
 Calculate atomic Hamiltonians:             16.917    16.917   0.1% |
 Communicate:                                0.005     0.005   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.078     0.078   0.0% |
 XC 3D grid:                                 7.055     7.055   0.0% |
LCAO initialization:                       135.797     0.466   0.0% |
 LCAO eigensolver:                           8.787     0.002   0.0% |
  Calculate projections:                     0.081     0.081   0.0% |
  DenseAtomicCorrection:                     0.071     0.071   0.0% |
  Distribute overlap matrix:                 0.121     0.121   0.0% |
  Orbital Layouts:                           0.946     0.946   0.0% |
  Potential matrix:                          7.518     7.518   0.0% |
  Sum over cells:                            0.048     0.048   0.0% |
 LCAO to grid:                             124.522   124.522   0.8% |
 Set positions (LCAO WFS):                   2.022     0.476   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.029     1.029   0.0% |
  ST tci:                                    0.412     0.412   0.0% |
  mktci:                                     0.103     0.103   0.0% |
PWDescriptor:                                0.710     0.710   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                               15136.403   494.767   3.2% ||
 Davidson:                               12996.608  2743.183  17.6% |------|
  Apply H:                                1085.765  1069.455   6.8% |--|
   HMM T:                                   16.310    16.310   0.1% |
  Subspace diag:                          2154.999     0.043   0.0% |
   calc_h_matrix:                         1491.925   398.150   2.5% ||
    Apply H:                              1093.775  1077.183   6.9% |--|
     HMM T:                                 16.591    16.591   0.1% |
   diagonalize:                             39.050    39.050   0.3% |
   rotate_psi:                             623.981   623.981   4.0% |-|
  calc. matrices:                         4687.617  2521.581  16.1% |-----|
   Apply H:                               2166.036  2133.678  13.7% |----|
    HMM T:                                  32.359    32.359   0.2% |
  diagonalize:                            1027.547  1027.547   6.6% |--|
  rotate_psi:                             1297.497  1297.497   8.3% |--|
 Density:                                  977.043     0.009   0.0% |
  Atomic density matrices:                   2.351     2.351   0.0% |
  Mix:                                     365.511   365.511   2.3% ||
  Multipole moments:                         0.181     0.181   0.0% |
  Pseudo density:                          608.990   608.983   3.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              613.218     2.609   0.0% |
  Atomic:                                  113.247    74.022   0.5% |
   XC Correction:                           39.226    39.226   0.3% |
  Calculate atomic Hamiltonians:           348.815   348.815   2.2% ||
  Communicate:                               1.696     1.696   0.0% |
  Poisson:                                   1.719     1.719   0.0% |
  XC 3D grid:                              145.131   145.131   0.9% |
 Orthonormalize:                            54.767     0.003   0.0% |
  calc_s_matrix:                             9.357     9.357   0.1% |
  inverse-cholesky:                          0.777     0.777   0.0% |
  projections:                              29.941    29.941   0.2% |
  rotate_psi_s:                             14.688    14.688   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      71.851    71.851   0.5% |
-------------------------------------------------------------------
Total:                                             15617.288 100.0%

Memory usage: 1.34 GiB
Date: Thu Mar 23 04:02:39 2023
