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

User:   lacmarco@node027.cluster
Date:   Fri Mar 24 00:57:03 2023
Arch:   x86_64
Pid:    67767
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.62 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 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 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 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 Au     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 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 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 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 Au     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 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:00:34  -178.246346
iter:   2 01:01:43  -166.577919  -1.29  -1.20
iter:   3 01:02:55  -164.753180  -1.54  -1.27
iter:   4 01:04:22  -199.349200  -0.85  -1.29
iter:   5 01:05:44  -160.773317  -0.71  -1.25
iter:   6 01:06:56  -145.712365  -1.69  -1.67
iter:   7 01:08:04  -141.036581  -1.75  -1.78
iter:   8 01:09:13  -140.617978  -2.39  -1.80
iter:   9 01:10:27  -139.480020  -2.13  -1.88
iter:  10 01:11:29  -137.932764  -2.45  -1.97
iter:  11 01:12:30  -137.722479  -2.74  -2.09
iter:  12 01:13:30  -137.618614c -3.16  -2.16
iter:  13 01:14:31  -137.473204c -3.04  -2.23
iter:  14 01:15:33  -137.445893c -3.05  -2.37
iter:  15 01:16:37  -137.448346c -3.61  -2.47
iter:  16 01:17:51  -137.456643c -3.98  -2.54
iter:  17 01:18:58  -137.394156c -3.92  -2.55
iter:  18 01:20:05  -137.374323c -3.75  -2.68
iter:  19 01:21:11  -137.369067c -4.08  -2.82
iter:  20 01:22:17  -137.366048c -4.52  -2.87
iter:  21 01:23:24  -137.366287c -4.83  -2.93
iter:  22 01:24:30  -137.377996c -4.51  -2.97
iter:  23 01:25:36  -137.373455c -4.64  -2.96
iter:  24 01:26:43  -137.363270c -5.06  -3.01
iter:  25 01:27:48  -137.363683c -5.30  -3.27
iter:  26 01:28:54  -137.363082c -5.49  -3.38
iter:  27 01:30:01  -137.362424c -5.29  -3.57
iter:  28 01:31:06  -137.362768c -5.96  -3.69
iter:  29 01:32:12  -137.362496c -5.99  -3.68
iter:  30 01:33:18  -137.361541c -5.89  -3.65
iter:  31 01:34:25  -137.361376c -6.37  -4.00c
iter:  32 01:35:32  -137.361203c -6.59  -4.11c
iter:  33 01:36:39  -137.361105c -6.79  -4.18c
iter:  34 01:37:44  -137.361166c -6.75  -4.31c
iter:  35 01:38:52  -137.361044c -7.26  -4.40c
iter:  36 01:39:57  -137.361105c -7.65c -4.37c

Converged after 36 iterations.

Dipole moment: (-156.681247, 0.484352, 0.000474) |e|*Ang

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

Kinetic:       -226.934666
Potential:      +24.929469
External:        +0.000000
XC:             +69.419262
Entropy (-ST):   -2.640410
Local:           -3.454965
--------------------------
Free energy:   -138.681310
Extrapolated:  -137.361105

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38680    1.47509
  0   358     -0.37425    1.42508
  0   359     -0.36534    1.38789
  0   360     -0.31619    1.16213

  1   357     -0.32070    1.18402
  1   358     -0.31734    1.16775
  1   359     -0.29866    1.07579
  1   360     -0.28086    0.98691


Fermi level: -0.28347

No gap

Forces in eV/Ang:
  0 Pd    0.10584    0.15704    0.38334
  1 Pd   -0.00586   -0.12260    0.31915
  2 Pd   -0.01232   -0.24200    0.11902
  3 Pd    0.09062    0.15556   -0.13205
  4 Pd   -0.13448   -0.06210   -0.23377
  5 Pd    0.08560    0.23901   -0.23078
  6 Au   -0.12635    0.26213   -0.18527
  7 Pd   -0.30597    0.01289   -0.28777
  8 Pd    0.32499    0.12179    0.08624
  9 Au    0.05902   -0.02074   -0.02395
 10 Pd   -0.02859    0.21330   -0.11536
 11 Pd    0.01516    0.02382    0.06924
 12 Pd   -0.10400    0.32458    0.14183
 13 Au   -0.01642    0.02153   -0.47157
 14 Pd   -0.05321    0.28987    0.07902
 15 Pd   -0.11846    0.16364   -0.07702
 16 Au   -0.05280    0.42620   -0.02707
 17 Pd    0.16291    0.12090    0.06691
 18 Pd    0.28702    0.23619    0.52039
 19 Pd    0.03338   -0.01293    0.21467
 20 Pd   -0.10214    0.07235   -0.02212
 21 Pd   -0.13468    0.23697   -0.07868
 22 Au   -0.22921   -0.01107    0.34745
 23 Pd    0.05651    0.22884   -0.26776
 24 Pd    0.05548   -0.04814    0.27951
 25 Au   -0.06695   -0.11611   -0.18443
 26 Pd   -0.15917    0.04966   -0.09681
 27 Au    0.31831   -0.10548   -0.32016
 28 Au   -0.03372    0.01009   -0.64507
 29 Pd   -0.09233   -0.01547   -0.24279
 30 Pd   -0.00955    0.17086    0.10412
 31 Pd   -0.01441   -0.07258    0.13483
 32 Pd    0.03069   -0.26083   -0.05426
 33 Pd   -0.00485   -0.17395    0.23342
 34 Pd    0.12691   -0.31735    0.21415
 35 Pd   -0.07824    0.05415    0.19584
 36 Pd   -0.16774   -0.25660   -0.23791
 37 Pd    0.05240    0.09593    0.09871
 38 Pd    0.00534   -0.36734   -0.08886
 39 Au    0.14491   -0.07336    0.28634
 40 Pd    0.09258   -0.20380    0.12730
 41 Pd   -0.12597   -0.28103   -0.05768
 42 Pd   -0.05272   -0.19615    0.20255
 43 Au    0.16390   -0.47375    0.81062
 44 Pd    0.07660   -0.12562   -0.08101
 45 Pd    0.13517   -0.12707    0.07586
 46 Pd   -0.06706    0.05784   -0.52636
 47 Pd   -0.12308   -0.06126   -0.39012

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291470    0.015704   10.038334    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075486    2.186385   10.031915    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586875    4.006649   10.831288    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801982    1.847760   10.806181    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267438    3.658199   11.615396    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494260    1.489664   11.615695    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.961030    3.324181   12.439633    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147882    1.100612   12.429383    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.723013    2.943706   13.286170    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.901229    0.730808   13.275151    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380434    2.586416   14.085397    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589623    0.368823   14.103857    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065673    2.231103   14.930503    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279244    0.002153   14.869163    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787599    1.861191   15.743608    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576260    4.047213   15.728005    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.480419    1.508384   16.552386    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297177    3.676498   16.561784    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207181    1.122941   17.426518    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977003    3.296674   17.395946    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885114    0.740117   18.191654    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677046    2.955224   18.185998    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.565186    0.365334   19.047998    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388944    2.587970   18.986477    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876806    4.392476   10.027951    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.659749    6.584324    9.981557    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.162562    8.433105   10.809706    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.415124    6.218946   10.787371    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.867886    8.062708   11.574267    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066839    5.861507   11.614495    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.563083    7.712343   12.468572    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767411    5.489355   12.471643    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283955    7.302734   13.272120    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485215    5.112777   13.300889    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.986356    6.930641   14.118348    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170655    4.769146   14.116517    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.649670    6.570275   14.892529    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876498    4.406883   14.926191    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383827    6.192760   15.726820    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.192970    8.420803   15.764340    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.085330    5.842674   16.567823    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.858662    8.033596   16.549325    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.763579    5.476998   17.394734    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.580427    7.647883   17.455541    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493360    5.117609   18.185765    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.294403    7.316109   18.201453    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.171773    4.769515   18.960617    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.961358    6.956250   18.974241    ( 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 01:41:38  -143.828626  -1.37
iter:   2 01:42:45  -153.680734  -1.56  -1.89
iter:   3 01:43:51  -141.140038  -1.88  -1.69
iter:   4 01:44:57  -138.188082  -2.69  -2.00
iter:   5 01:46:03  -138.138272  -2.87  -2.42
iter:   6 01:47:09  -137.815685  -3.41  -2.36
iter:   7 01:48:13  -137.792132c -3.46  -2.62
iter:   8 01:49:09  -137.733893c -3.65  -2.65
iter:   9 01:50:05  -137.746468c -3.91  -2.85
iter:  10 01:51:01  -137.723679c -4.45  -2.85
iter:  11 01:51:57  -137.719148c -4.80  -3.01
iter:  12 01:52:53  -137.717203c -4.53  -3.09
iter:  13 01:54:04  -137.717567c -4.75  -3.21
iter:  14 01:55:20  -137.716720c -5.08  -3.31
iter:  15 01:56:35  -137.718736c -5.33  -3.33
iter:  16 01:57:52  -137.716872c -5.35  -3.35
iter:  17 01:59:10  -137.714979c -5.52  -3.39
iter:  18 02:00:28  -137.714928c -5.65  -3.66
iter:  19 02:01:41  -137.714728c -5.86  -3.71
iter:  20 02:03:22  -137.714524c -6.13  -3.80
iter:  21 02:04:53  -137.715229c -5.87  -3.86
iter:  22 02:06:15  -137.714443c -6.24  -3.80
iter:  23 02:07:29  -137.714425c -6.53  -3.97
iter:  24 02:08:45  -137.714407c -6.88  -4.16c
iter:  25 02:10:03  -137.714439c -7.17  -4.22c
iter:  26 02:11:19  -137.714401c -7.19  -4.25c
iter:  27 02:12:35  -137.714504c -7.09  -4.31c
iter:  28 02:13:51  -137.714408c -7.13  -4.34c
iter:  29 02:15:07  -137.714451c -7.23  -4.22c
iter:  30 02:16:22  -137.714454c -7.64c -4.64c

Converged after 30 iterations.

Dipole moment: (-159.339513, -0.763376, -0.000278) |e|*Ang

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

Kinetic:       -235.839048
Potential:      +32.477475
External:        +0.000000
XC:             +70.395885
Entropy (-ST):   -2.632172
Local:           -3.432681
--------------------------
Free energy:   -139.030540
Extrapolated:  -137.714454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39027    1.45446
  0   358     -0.37749    1.40231
  0   359     -0.36788    1.36126
  0   360     -0.32087    1.14233

  1   357     -0.32863    1.18008
  1   358     -0.32006    1.13834
  1   359     -0.30007    1.03925
  1   360     -0.28788    0.97836


Fermi level: -0.29221

No gap

Forces in eV/Ang:
  0 Pd   -0.00862    0.00150    0.16840
  1 Pd    0.02148   -0.06441    0.12416
  2 Pd    0.02222    0.00311    0.04389
  3 Pd    0.03712    0.05309   -0.00681
  4 Pd   -0.08500    0.04799   -0.15298
  5 Pd   -0.05971    0.06450   -0.14938
  6 Au   -0.06239   -0.00005    0.16320
  7 Pd    0.01343    0.09554    0.02278
  8 Pd   -0.00417   -0.02565    0.03250
  9 Au   -0.02370    0.00305    0.00378
 10 Pd    0.06243    0.07712   -0.02334
 11 Pd   -0.08680   -0.01919   -0.01787
 12 Pd   -0.02795    0.03195    0.00381
 13 Au    0.04775   -0.01706    0.27190
 14 Pd   -0.06831    0.08895   -0.01834
 15 Pd   -0.05528    0.10118    0.01922
 16 Au    0.11095   -0.16585    0.05825
 17 Pd    0.06596   -0.01896   -0.06771
 18 Pd    0.00402   -0.00538    0.19800
 19 Pd    0.05501   -0.01925    0.20045
 20 Pd    0.03419    0.07908    0.05895
 21 Pd   -0.06743    0.07709    0.04044
 22 Au   -0.14316    0.08109    0.02660
 23 Pd   -0.02275    0.11185   -0.12489
 24 Pd    0.06750   -0.00589    0.10939
 25 Au    0.12362   -0.12500   -0.01983
 26 Pd   -0.02430    0.04128   -0.02401
 27 Au   -0.03035   -0.10045   -0.19215
 28 Au   -0.04495    0.03496   -0.30338
 29 Pd   -0.02176    0.06121   -0.12665
 30 Pd   -0.09716   -0.09557   -0.14985
 31 Pd    0.01761    0.06415   -0.02866
 32 Pd    0.07507   -0.09845   -0.01044
 33 Pd    0.04383    0.04757   -0.08563
 34 Pd   -0.00599   -0.05573   -0.07479
 35 Pd    0.02630    0.01217   -0.01271
 36 Pd    0.04323    0.03509    0.06064
 37 Pd   -0.02788   -0.06177    0.03017
 38 Pd   -0.05145    0.03721    0.00204
 39 Au   -0.12881    0.01081   -0.03125
 40 Pd    0.05161   -0.12674   -0.03954
 41 Pd    0.22939   -0.02283    0.03151
 42 Pd   -0.00610   -0.09084    0.14734
 43 Au    0.01865    0.05649    0.24143
 44 Pd    0.02605   -0.14996   -0.01478
 45 Pd    0.04494   -0.04365    0.03425
 46 Pd   -0.02275    0.01838   -0.22941
 47 Pd   -0.06522   -0.02370   -0.19950

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292819    0.019420   10.067189    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077934    2.175890   10.054011    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589266    4.001573   10.839239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808481    1.857639   10.802390    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254201    3.662564   11.591761    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489016    1.502792   11.592559    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.950693    3.330077   12.455060    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142606    1.112376   12.425640    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.729830    2.943367   13.292015    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899712    0.730706   13.275066    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387289    2.600481   14.079997    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579540    0.367054   14.103271    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059975    2.242248   14.934154    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.284608    0.000589   14.891199    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778198    1.878400   15.743185    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566954    4.063048   15.728579    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.492555    1.498062   16.558773    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308767    3.676943   16.555159    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214126    1.127613   17.462014    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984361    3.294071   17.424853    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886920    0.751243   18.198236    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.665916    2.969818   18.189084    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.542833    0.374824   19.059015    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.387484    2.606556   18.965450    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886161    4.390685   10.047382    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.673088    6.566699    9.975022    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156060    8.439181   10.804643    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.418646    6.204507   10.757086    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.861729    8.067133   11.523308    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062147    5.868509   11.593818    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.551200    7.704713   12.452921    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769201    5.495424   12.471237    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293662    7.285038   13.269644    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490370    5.114573   13.295861    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.988494    6.916804   14.114188    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172051    4.771828   14.119400    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.651084    6.568712   14.894455    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874329    4.401624   14.932037    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377767    6.188958   15.725065    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.180763    8.420450   15.767034    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093613    5.822864   16.565941    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883374    8.024527   16.551811    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.761660    5.461672   17.416990    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.586358    7.644000   17.502787    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498213    5.096771   18.182166    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.302844    7.308006   18.207274    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.167530    4.773024   18.921215    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.950754    6.952024   18.941498    ( 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 02:18:13  -140.054701  -1.87
iter:   2 02:19:28  -144.393986  -1.94  -2.09
iter:   3 02:20:44  -139.928681  -2.25  -1.90
iter:   4 02:21:59  -137.923210  -3.06  -2.14
iter:   5 02:23:13  -137.891065  -3.38  -2.75
iter:   6 02:24:26  -137.838427c -4.08  -2.71
iter:   7 02:25:39  -137.826502c -4.22  -2.95
iter:   8 02:26:51  -137.824223c -4.23  -3.08
iter:   9 02:28:04  -137.823758c -4.69  -3.18
iter:  10 02:29:17  -137.822091c -5.17  -3.24
iter:  11 02:30:30  -137.819499c -5.11  -3.31
iter:  12 02:31:41  -137.819786c -5.08  -3.52
iter:  13 02:32:52  -137.819359c -5.67  -3.55
iter:  14 02:33:58  -137.819134c -5.94  -3.70
iter:  15 02:35:04  -137.819030c -5.84  -3.80
iter:  16 02:36:09  -137.819340c -5.89  -3.81
iter:  17 02:37:14  -137.818751c -6.31  -3.90
iter:  18 02:38:19  -137.818723c -6.75  -4.16c
iter:  19 02:39:24  -137.818759c -6.84  -4.22c
iter:  20 02:40:30  -137.818710c -6.92  -4.29c
iter:  21 02:41:39  -137.818679c -7.20  -4.41c
iter:  22 02:42:44  -137.818751c -7.32  -4.46c
iter:  23 02:43:49  -137.818694c -7.56c -4.45c

Converged after 23 iterations.

Dipole moment: (-158.528843, -0.874252, -0.001322) |e|*Ang

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

Kinetic:       -237.531610
Potential:      +33.755793
External:        +0.000000
XC:             +70.715037
Entropy (-ST):   -2.619381
Local:           -3.448224
--------------------------
Free energy:   -139.128385
Extrapolated:  -137.818694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39456    1.44184
  0   358     -0.38249    1.39200
  0   359     -0.37044    1.33985
  0   360     -0.32586    1.13029

  1   357     -0.33578    1.17867
  1   358     -0.32620    1.13194
  1   359     -0.30200    1.01173
  1   360     -0.29428    0.97315


Fermi level: -0.29966

No gap

Forces in eV/Ang:
  0 Pd   -0.03253   -0.04421    0.02408
  1 Pd    0.04052    0.01110    0.03268
  2 Pd   -0.00059    0.04337   -0.00422
  3 Pd   -0.02272    0.01843    0.04372
  4 Pd    0.01184    0.03922   -0.08721
  5 Pd   -0.05477   -0.03266   -0.03543
  6 Au   -0.00759    0.01190    0.10227
  7 Pd   -0.01204   -0.00898    0.21849
  8 Pd   -0.05568   -0.01963    0.01125
  9 Au   -0.01404   -0.04067   -0.02193
 10 Pd    0.00496   -0.04104    0.01870
 11 Pd    0.00944   -0.02349   -0.06847
 12 Pd   -0.00462   -0.07909    0.05153
 13 Au   -0.03279   -0.02344    0.08042
 14 Pd    0.00310   -0.05261    0.02123
 15 Pd    0.02825   -0.04956    0.02633
 16 Au   -0.00189   -0.07361   -0.00850
 17 Pd   -0.02420   -0.08598   -0.14289
 18 Pd    0.00264   -0.03844    0.10648
 19 Pd    0.01660   -0.04863    0.12890
 20 Pd    0.02990    0.01508   -0.00155
 21 Pd    0.02107   -0.04636    0.03947
 22 Au   -0.08358    0.10072   -0.00462
 23 Pd   -0.04421    0.02181   -0.01336
 24 Pd    0.02458   -0.01320    0.06015
 25 Au    0.10058   -0.08855   -0.04729
 26 Pd   -0.00050   -0.00506    0.01417
 27 Au   -0.01890   -0.00880   -0.11901
 28 Au   -0.02443    0.03804   -0.14949
 29 Pd    0.00839    0.02347   -0.08219
 30 Pd   -0.01964    0.00148    0.02659
 31 Pd   -0.01561    0.04795   -0.00864
 32 Pd   -0.03364    0.03453   -0.05089
 33 Pd    0.02110    0.07695   -0.10087
 34 Pd   -0.00967    0.05999   -0.08104
 35 Pd    0.01213    0.01624   -0.07816
 36 Pd    0.05395    0.08202    0.08042
 37 Pd   -0.00101   -0.01561    0.01980
 38 Pd   -0.02839    0.08208    0.05871
 39 Au    0.05172   -0.00096    0.00547
 40 Pd    0.04212    0.04028   -0.17355
 41 Pd    0.07703    0.03318   -0.02992
 42 Pd    0.03038    0.01595    0.08328
 43 Au    0.00907    0.03202    0.15017
 44 Pd   -0.02480   -0.01525   -0.01916
 45 Pd   -0.01047    0.01206   -0.01769
 46 Pd    0.00047   -0.01086   -0.00990
 47 Pd   -0.01857    0.00580   -0.06925

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289908    0.016284   10.084963    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084368    2.172351   10.069860    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589920    4.003214   10.842773    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808633    1.865388   10.805693    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249648    3.668923   11.568699    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480431    1.505515   11.576876    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.944584    3.336593   12.472864    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135836    1.115523   12.451525    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.727981    2.941799   13.296587    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897835    0.724824   13.271749    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390156    2.602115   14.079428    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577358    0.363412   14.094303    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056188    2.238721   14.944089    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281838   -0.002998   14.905379    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774671    1.880369   15.746797    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566262    4.063624   15.731627    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.496132    1.488588   16.559623    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311311    3.666464   16.533682    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.220001    1.126447   17.495026    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989669    3.286263   17.455393    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890646    0.758111   18.200172    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663401    2.971154   18.194842    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.520785    0.392083   19.065988    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381427    2.618687   18.953199    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893527    4.387706   10.065655    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.691138    6.546853    9.964187    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.151977    8.441197   10.803762    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.420627    6.196965   10.726315    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.855768    8.074106   11.477447    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060646    5.874130   11.572426    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544082    7.703942   12.452027    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767537    5.503500   12.471301    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292837    7.280692   13.261138    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495104    5.124059   13.282516    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.989254    6.916789   14.103702    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173419    4.775611   14.111669    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657312    6.576821   14.903799    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873952    4.398563   14.937923    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371702    6.195109   15.731629    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.185019    8.419422   15.771756    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.103407    5.819145   16.542566    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901661    8.022905   16.547967    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.764621    5.456288   17.438684    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.591470    7.642081   17.549129    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.497336    5.085810   18.177366    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.305860    7.305418   18.207723    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.165360    4.773395   18.900095    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.943062    6.950659   18.915995    ( 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 02:45:26  -138.498634  -2.18
iter:   2 02:46:31  -139.712876  -2.44  -2.33
iter:   3 02:47:36  -138.931603  -2.74  -2.17
iter:   4 02:48:42  -137.897332  -3.41  -2.26
iter:   5 02:49:47  -137.887823  -4.04  -2.99
iter:   6 02:50:52  -137.878910c -4.39  -3.03
iter:   7 02:51:57  -137.876070c -4.49  -3.16
iter:   8 02:53:02  -137.875219c -4.87  -3.30
iter:   9 02:54:07  -137.874190c -5.10  -3.39
iter:  10 02:55:12  -137.875839c -5.13  -3.55
iter:  11 02:56:17  -137.873933c -5.49  -3.55
iter:  12 02:57:23  -137.873661c -5.90  -3.73
iter:  13 02:58:28  -137.873689c -6.11  -3.82
iter:  14 02:59:33  -137.873527c -6.05  -3.93
iter:  15 03:00:37  -137.873563c -6.24  -4.08c
iter:  16 03:01:43  -137.873453c -6.57  -4.15c
iter:  17 03:02:48  -137.873488c -6.89  -4.22c
iter:  18 03:03:55  -137.873406c -7.06  -4.24c
iter:  19 03:05:00  -137.873449c -7.26  -4.32c
iter:  20 03:06:05  -137.873410c -6.99  -4.40c
iter:  21 03:07:10  -137.873453c -7.39  -4.52c
iter:  22 03:08:14  -137.873429c -7.57c -4.71c

Converged after 22 iterations.

Dipole moment: (-157.962787, -0.565149, -0.001015) |e|*Ang

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

Kinetic:       -239.607170
Potential:      +35.414731
External:        +0.000000
XC:             +71.057969
Entropy (-ST):   -2.605643
Local:           -3.436138
--------------------------
Free energy:   -139.176250
Extrapolated:  -137.873429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40202    1.43931
  0   358     -0.38921    1.38622
  0   359     -0.37613    1.32923
  0   360     -0.33204    1.12091

  1   357     -0.34326    1.17577
  1   358     -0.33271    1.12421
  1   359     -0.30682    0.99542
  1   360     -0.30100    0.96632


Fermi level: -0.30774

No gap

Forces in eV/Ang:
  0 Pd   -0.00921   -0.02042   -0.00359
  1 Pd    0.01592    0.01928    0.03815
  2 Pd   -0.00142    0.01263   -0.01442
  3 Pd   -0.05234    0.00470    0.04687
  4 Pd    0.05435   -0.02708   -0.00459
  5 Pd    0.00122   -0.04116    0.04318
  6 Au    0.00388   -0.01703    0.03242
  7 Pd   -0.01196   -0.01252    0.09529
  8 Pd   -0.03884    0.01056    0.01511
  9 Au    0.00656   -0.02247   -0.00217
 10 Pd   -0.05951   -0.03270   -0.03253
 11 Pd    0.01263   -0.00462   -0.07222
 12 Pd    0.04633   -0.09313    0.06840
 13 Au   -0.01458   -0.03509    0.07558
 14 Pd    0.04156   -0.08263   -0.00667
 15 Pd    0.03598   -0.05551   -0.03178
 16 Au   -0.03091   -0.05213   -0.02062
 17 Pd   -0.02737   -0.01664   -0.05296
 18 Pd   -0.02403   -0.04717    0.01741
 19 Pd   -0.02637    0.00873    0.01560
 20 Pd   -0.00236   -0.04587    0.00218
 21 Pd    0.04604   -0.05819    0.02884
 22 Au   -0.00699    0.04561   -0.00636
 23 Pd   -0.02439   -0.03289    0.03607
 24 Pd   -0.01508   -0.01303    0.00205
 25 Au    0.02669   -0.00917   -0.02620
 26 Pd   -0.03283   -0.01098    0.01225
 27 Au    0.02541    0.05126   -0.05039
 28 Au    0.05246   -0.02495   -0.05348
 29 Pd    0.01166    0.00689   -0.02823
 30 Pd   -0.01545    0.01276    0.03693
 31 Pd   -0.01175    0.05987    0.02648
 32 Pd   -0.06447    0.06473   -0.03242
 33 Pd   -0.01092    0.03059   -0.01549
 34 Pd    0.02512    0.08251   -0.09757
 35 Pd   -0.03469    0.02027   -0.08314
 36 Pd    0.01581    0.00455    0.05109
 37 Pd    0.04693    0.01746    0.03150
 38 Pd    0.01146    0.03919    0.01216
 39 Au    0.05098   -0.00083   -0.02170
 40 Pd   -0.00245    0.03332   -0.09969
 41 Pd    0.02222    0.03888   -0.03747
 42 Pd    0.02224    0.05020   -0.00595
 43 Au   -0.04483    0.05985    0.07605
 44 Pd   -0.01051    0.04897   -0.01135
 45 Pd   -0.00877    0.01597   -0.02037
 46 Pd   -0.00140   -0.00586    0.01208
 47 Pd    0.00532    0.02547    0.00081

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288279    0.013499   10.093902    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088534    2.172329   10.082916    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590229    4.004215   10.843072    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802620    1.869721   10.812171    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253742    3.667380   11.558317    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477774    1.502913   11.574987    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.941819    3.337212   12.483829    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131205    1.116387   12.470118    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.723730    2.942991   13.300827    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.898125    0.720207   13.270560    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383711    2.600494   14.073837    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577051    0.361629   14.082162    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060555    2.227256   14.956747    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279916   -0.008912   14.921870    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777978    1.872587   15.746861    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569433    4.058798   15.728010    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.494536    1.478182   16.557927    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310200    3.661788   16.520101    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219694    1.120766   17.511915    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988556    3.285071   17.469936    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891374    0.755348   18.201911    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667190    2.966083   18.200586    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.510531    0.404106   19.069086    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376424    2.620401   18.951463    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894816    4.384822   10.073919    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.701255    6.537746    9.956582    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.145220    8.441191   10.804304    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.425642    6.199747   10.706575    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.860468    8.073133   11.449850    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061015    5.877521   11.559658    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538370    7.704624   12.454682    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765751    5.514539   12.475097    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.285299    7.285393   13.254085    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495571    5.130643   13.276632    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.993410    6.925510   14.087400    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169099    4.779833   14.099066    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661000    6.578857   14.913073    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.880042    4.399545   14.944761    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370836    6.200881   15.734554    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.191484    8.418879   15.770839    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.106940    5.819478   16.522910    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.912836    8.026014   16.542141    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768046    5.459194   17.447018    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.587774    7.648456   17.579646    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.496523    5.086423   18.173928    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.306901    7.305534   18.206039    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.163877    4.773303   18.889664    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.940060    6.953072   18.904123    ( 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 03:09:50  -138.072043  -2.52
iter:   2 03:10:56  -138.011689  -3.09  -2.63
iter:   3 03:12:01  -138.102950c -3.58  -2.75
iter:   4 03:13:07  -137.926628c -3.91  -2.59
iter:   5 03:14:12  -137.902343c -4.60  -2.94
iter:   6 03:15:16  -137.899689c -4.67  -3.23
iter:   7 03:16:10  -137.898518c -4.88  -3.37
iter:   8 03:17:05  -137.898194c -5.27  -3.49
iter:   9 03:18:02  -137.899146c -5.48  -3.59
iter:  10 03:18:56  -137.900929c -5.41  -3.61
iter:  11 03:19:51  -137.897956c -5.59  -3.41
iter:  12 03:20:45  -137.897784c -5.99  -3.78
iter:  13 03:21:39  -137.897672c -6.45  -3.93
iter:  14 03:22:33  -137.897600c -6.48  -3.99
iter:  15 03:23:27  -137.897754c -6.39  -4.10c
iter:  16 03:24:22  -137.897529c -6.54  -4.11c
iter:  17 03:25:38  -137.897501c -6.93  -4.07c
iter:  18 03:26:53  -137.897486c -7.22  -4.35c
iter:  19 03:28:08  -137.897449c -7.20  -4.45c
iter:  20 03:29:22  -137.897449c -7.34  -4.55c
iter:  21 03:30:38  -137.897481c -7.57c -4.62c

Converged after 21 iterations.

Dipole moment: (-157.831097, -0.267824, -0.001657) |e|*Ang

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

Kinetic:       -240.204236
Potential:      +35.833361
External:        +0.000000
XC:             +71.210225
Entropy (-ST):   -2.599545
Local:           -3.437059
--------------------------
Free energy:   -139.197254
Extrapolated:  -137.897481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40890    1.44605
  0   358     -0.39452    1.38665
  0   359     -0.38085    1.32704
  0   360     -0.33672    1.11826

  1   357     -0.34864    1.17658
  1   358     -0.33682    1.11880
  1   359     -0.31010    0.98576
  1   360     -0.30512    0.96086


Fermi level: -0.31295

No gap

Forces in eV/Ang:
  0 Pd   -0.00633    0.01162   -0.00982
  1 Pd   -0.00861    0.00912    0.02598
  2 Pd    0.01047   -0.00371    0.00757
  3 Pd   -0.02369   -0.01830    0.04549
  4 Pd    0.02079   -0.00999    0.00685
  5 Pd    0.00151   -0.00724    0.03299
  6 Au    0.02059    0.00350    0.03952
  7 Pd   -0.01037   -0.01745    0.05048
  8 Pd   -0.03886    0.03078   -0.01573
  9 Au    0.00922   -0.00512   -0.03271
 10 Pd   -0.02343   -0.03107   -0.01853
 11 Pd    0.02725    0.00147   -0.04997
 12 Pd    0.02563   -0.02405    0.04965
 13 Au   -0.00943   -0.01308    0.03719
 14 Pd    0.03390   -0.04159    0.02299
 15 Pd    0.03317   -0.04166    0.00472
 16 Au   -0.00843    0.01715   -0.00853
 17 Pd   -0.02535   -0.00764   -0.00531
 18 Pd   -0.02369   -0.01823    0.00838
 19 Pd   -0.00310    0.00549   -0.01959
 20 Pd   -0.02579   -0.02736   -0.00876
 21 Pd    0.01212   -0.00580   -0.01264
 22 Au    0.01264    0.00874    0.02542
 23 Pd   -0.00241   -0.02638    0.01782
 24 Pd   -0.01767    0.00446   -0.00003
 25 Au    0.00205   -0.00219   -0.02325
 26 Pd    0.00476    0.00387    0.01013
 27 Au    0.02639    0.00170   -0.00320
 28 Au    0.01164   -0.00278   -0.03570
 29 Pd    0.01044   -0.00562   -0.01616
 30 Pd    0.01382    0.00951    0.03249
 31 Pd   -0.00098    0.00123    0.00011
 32 Pd   -0.04984    0.04960   -0.01836
 33 Pd   -0.01678    0.00673   -0.02201
 34 Pd    0.00512    0.03783   -0.06178
 35 Pd   -0.00959   -0.00028   -0.04804
 36 Pd    0.00936   -0.01577    0.04037
 37 Pd    0.01063    0.00642    0.01963
 38 Pd    0.01325    0.00928    0.01110
 39 Au    0.03550   -0.02380   -0.00836
 40 Pd   -0.00623    0.02493   -0.04605
 41 Pd   -0.02546    0.01006   -0.02556
 42 Pd    0.01489    0.01279   -0.01338
 43 Au   -0.02372    0.03002    0.05033
 44 Pd   -0.00196    0.03880   -0.01423
 45 Pd   -0.01024    0.00549   -0.02056
 46 Pd   -0.00639    0.00057   -0.00396
 47 Pd    0.00975    0.01270    0.00118

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286216    0.014287   10.100792    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089783    2.172478   10.096909    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592535    4.003807   10.845697    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796588    1.870168   10.822939    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257263    3.666229   11.550140    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475308    1.502095   11.575862    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.942551    3.339278   12.499201    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.126320    1.115302   12.489575    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715410    2.948582   13.300937    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899441    0.716696   13.263951    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377984    2.595903   14.067685    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580360    0.360510   14.067156    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065910    2.218776   14.972199    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277720   -0.014284   14.939647    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783936    1.863885   15.751236    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575592    4.051107   15.727791    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.494136    1.474315   16.556520    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306704    3.657234   16.510229    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216624    1.115377   17.527703    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988922    3.284360   17.479069    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887857    0.751322   18.202047    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669523    2.964481   18.201833    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.503671    0.413701   19.076574    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373003    2.619718   18.950390    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894070    4.383893   10.081367    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.709423    6.529447    9.947496    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.142168    8.442713   10.805735    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.432747    6.198873   10.691169    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.863157    8.073510   11.421731    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062392    5.879367   11.546960    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536311    7.705549   12.459643    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764839    5.521021   12.476576    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274317    7.293859   13.246698    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493927    5.136002   13.268051    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.996275    6.934553   14.067914    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165969    4.782240   14.084625    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665182    6.577904   14.925502    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.884148    4.400096   14.952305    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371443    6.205503   15.738363    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.199505    8.414374   15.769615    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.109280    5.821591   16.503590    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.917907    8.028131   16.535078    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772270    5.460539   17.452909    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.583169    7.656102   17.611094    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.496199    5.090080   18.169111    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.306693    7.305474   18.202346    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.161480    4.773740   18.878324    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.938576    6.955747   18.893183    ( 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 03:32:31  -138.107784  -2.53
iter:   2 03:33:48  -140.347347  -2.74  -2.59
iter:   3 03:35:04  -137.971050  -3.10  -2.08
iter:   4 03:36:21  -137.912029  -3.89  -2.84
iter:   5 03:37:38  -137.908659c -4.60  -3.16
iter:   6 03:38:55  -137.906806c -4.77  -3.26
iter:   7 03:40:11  -137.905545c -4.86  -3.37
iter:   8 03:41:28  -137.905869c -5.29  -3.53
iter:   9 03:42:41  -137.907763c -5.43  -3.55
iter:  10 03:43:55  -137.904898c -5.44  -3.49
iter:  11 03:45:09  -137.904930c -5.80  -3.86
iter:  12 03:46:23  -137.904880c -6.19  -3.97
iter:  13 03:47:36  -137.904760c -6.35  -4.02c
iter:  14 03:48:52  -137.904676c -6.32  -4.17c
iter:  15 03:50:09  -137.904863c -6.72  -4.31c
iter:  16 03:51:26  -137.904604c -6.93  -4.16c
iter:  17 03:52:42  -137.904629c -7.22  -4.41c
iter:  18 03:53:59  -137.904614c -7.32  -4.52c
iter:  19 03:55:14  -137.904610c -7.43c -4.61c

Converged after 19 iterations.

Dipole moment: (-157.862741, -0.105733, -0.001554) |e|*Ang

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

Kinetic:       -240.850991
Potential:      +36.332093
External:        +0.000000
XC:             +71.334549
Entropy (-ST):   -2.594474
Local:           -3.423023
--------------------------
Free energy:   -139.201847
Extrapolated:  -137.904610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41489    1.45274
  0   358     -0.39919    1.38817
  0   359     -0.38481    1.32546
  0   360     -0.34200    1.12309

  1   357     -0.35306    1.17709
  1   358     -0.34016    1.11402
  1   359     -0.31311    0.97926
  1   360     -0.30845    0.95599


Fermi level: -0.31726

No gap

Forces in eV/Ang:
  0 Pd    0.00086    0.01648   -0.00032
  1 Pd   -0.01748    0.00632    0.01461
  2 Pd   -0.00009   -0.01195   -0.00219
  3 Pd    0.00861    0.00151   -0.00379
  4 Pd    0.00260   -0.00801    0.03435
  5 Pd    0.00965    0.01325    0.01729
  6 Au    0.00099   -0.00012   -0.00678
  7 Pd    0.00820    0.00018   -0.02968
  8 Pd    0.00378    0.01542    0.00549
  9 Au    0.00567    0.01564    0.01819
 10 Pd    0.00478    0.00705    0.00329
 11 Pd    0.01167    0.01104    0.00957
 12 Pd    0.00359    0.02295    0.00355
 13 Au    0.00320    0.00725    0.00901
 14 Pd    0.01198    0.00322   -0.01645
 15 Pd    0.00753    0.00474   -0.01215
 16 Au   -0.00351    0.02279    0.00462
 17 Pd    0.00952    0.02259    0.02624
 18 Pd   -0.00702    0.01337   -0.03101
 19 Pd   -0.00180    0.01076   -0.05611
 20 Pd   -0.01510   -0.00289   -0.00712
 21 Pd   -0.00883    0.01930   -0.02433
 22 Au    0.00726   -0.01514    0.01961
 23 Pd    0.00995   -0.00342    0.01035
 24 Pd   -0.01182   -0.00222   -0.00719
 25 Au   -0.00365    0.01114    0.00465
 26 Pd    0.00738   -0.00181   -0.00743
 27 Au    0.00276   -0.00497    0.02275
 28 Au    0.01781   -0.01568   -0.00651
 29 Pd    0.00249   -0.01033    0.01963
 30 Pd    0.01260   -0.00697   -0.00155
 31 Pd    0.01270   -0.01410   -0.01281
 32 Pd   -0.00135   -0.00332    0.01623
 33 Pd   -0.00733   -0.02445    0.02895
 34 Pd   -0.00223   -0.02093   -0.00430
 35 Pd   -0.01705    0.00039    0.01871
 36 Pd   -0.01323   -0.03451   -0.01040
 37 Pd   -0.00167    0.00591    0.00322
 38 Pd    0.00877   -0.03577   -0.02624
 39 Au   -0.00376   -0.00646   -0.03111
 40 Pd   -0.00977   -0.01007    0.03042
 41 Pd   -0.03053   -0.01125   -0.00387
 42 Pd   -0.00492   -0.00084   -0.03250
 43 Au   -0.01961    0.00304    0.00632
 44 Pd    0.00463    0.01284    0.00006
 45 Pd   -0.00791   -0.00487   -0.00800
 46 Pd   -0.00294    0.01011   -0.00904
 47 Pd    0.01210   -0.00471    0.00443

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286414    0.015501   10.098015    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087848    2.173495   10.094889    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592302    4.003229   10.844912    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797755    1.869291   10.821748    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257594    3.665620   11.555484    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476621    1.502639   11.578567    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.943387    3.338522   12.496359    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128211    1.114854   12.484734    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715952    2.949276   13.300653    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899799    0.718591   13.265896    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378948    2.596109   14.069040    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581456    0.361659   14.069786    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065902    2.221278   14.970171    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278129   -0.012866   14.937599    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784693    1.864326   15.749591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576027    4.051576   15.727173    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.493617    1.477157   16.556897    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307121    3.659629   16.514386    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215639    1.116773   17.520813    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988490    3.285552   17.471381    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886815    0.750988   18.201125    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668959    2.965712   18.199311    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.506776    0.410456   19.076577    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374447    2.618297   18.952568    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892606    4.384165   10.078500    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.707221    6.532523    9.949557    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.143905    8.442205   10.805324    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.431672    6.199021   10.697205    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.864340    8.072088   11.428111    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062758    5.877889   11.551492    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538375    7.704982   12.459452    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765999    5.518433   12.475063    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.275084    7.293694   13.249204    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493172    5.133265   13.271359    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.995388    6.932536   14.070037    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165189    4.781589   14.087697    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663669    6.575325   14.923315    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.883322    4.400560   14.951194    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.372449    6.202445   15.735939    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.198428    8.414273   15.766875    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.107580    5.821603   16.508887    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.913397    8.027524   16.535679    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771455    5.460969   17.448100    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.581749    7.656078   17.604214    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.496411    5.091820   18.169940    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.305536    7.305538   18.201784    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.161751    4.774321   18.881296    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.940442    6.955268   18.896995    ( 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 03:57:20  -137.948516  -3.48
iter:   2 03:58:45  -137.998028  -3.67  -2.92
iter:   3 04:00:05  -138.018257c -3.96  -2.79
iter:   4 04:01:20  -137.906257c -4.48  -2.72
iter:   5 04:02:36  -137.905792c -5.46  -3.57
iter:   6 04:03:49  -137.905659c -5.72  -3.72
iter:   7 04:04:52  -137.905745c -5.90  -3.84
iter:   8 04:06:05  -137.905893c -6.08  -3.98
iter:   9 04:07:22  -137.906209c -6.40  -4.11c
iter:  10 04:08:40  -137.905830c -6.61  -4.01c
iter:  11 04:09:56  -137.905905c -6.79  -4.17c
iter:  12 04:11:13  -137.905815c -7.00  -4.33c
iter:  13 04:12:30  -137.905810c -7.31  -4.45c
iter:  14 04:13:46  -137.905814c -7.41c -4.55c

Converged after 14 iterations.

Dipole moment: (-158.037666, -0.228619, -0.001484) |e|*Ang

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

Kinetic:       -240.335337
Potential:      +35.910065
External:        +0.000000
XC:             +71.264352
Entropy (-ST):   -2.597075
Local:           -3.446357
--------------------------
Free energy:   -139.204352
Extrapolated:  -137.905814

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41268    1.45113
  0   358     -0.39786    1.39015
  0   359     -0.38330    1.32678
  0   360     -0.34007    1.12241

  1   357     -0.35125    1.17704
  1   358     -0.33896    1.11695
  1   359     -0.31187    0.98203
  1   360     -0.30697    0.95755


Fermi level: -0.31546

No gap

Forces in eV/Ang:
  0 Pd    0.00011    0.00445    0.00764
  1 Pd   -0.00665    0.00343    0.01723
  2 Pd    0.00135   -0.00060   -0.00590
  3 Pd    0.00249   -0.00268    0.00510
  4 Pd   -0.00013    0.00191    0.01655
  5 Pd    0.00116    0.00315    0.01037
  6 Au    0.00038    0.00412    0.00352
  7 Pd    0.00477   -0.00532   -0.00012
  8 Pd   -0.00161    0.00402   -0.00127
  9 Au    0.00656    0.00305   -0.00250
 10 Pd    0.00814   -0.00447    0.00504
 11 Pd    0.00663   -0.00605    0.00338
 12 Pd   -0.00176    0.00941   -0.00252
 13 Au   -0.00587   -0.00342    0.00825
 14 Pd    0.00677   -0.00426   -0.00365
 15 Pd    0.00443    0.00012    0.00203
 16 Au   -0.00486    0.00539    0.00879
 17 Pd    0.00102    0.00361    0.01250
 18 Pd    0.00198    0.00155   -0.01195
 19 Pd    0.00265   -0.00114   -0.02198
 20 Pd   -0.00389    0.00167   -0.00711
 21 Pd   -0.00486    0.00236   -0.00796
 22 Au   -0.00917    0.00267    0.00792
 23 Pd    0.00024    0.00122    0.00234
 24 Pd   -0.00498   -0.00132    0.00188
 25 Au    0.00793   -0.00123   -0.00034
 26 Pd    0.00713   -0.00070    0.00232
 27 Au   -0.00030   -0.00400    0.00912
 28 Au    0.00335   -0.00094   -0.00758
 29 Pd   -0.00066   -0.00200    0.00521
 30 Pd    0.00632   -0.00181    0.00637
 31 Pd    0.00420   -0.00416   -0.00831
 32 Pd   -0.00095    0.00346    0.00161
 33 Pd   -0.00524   -0.00504    0.00662
 34 Pd    0.00666   -0.00702   -0.01032
 35 Pd    0.00227   -0.00269    0.00261
 36 Pd   -0.00442    0.00011   -0.00766
 37 Pd   -0.00438    0.00453   -0.00504
 38 Pd   -0.00315   -0.00473   -0.00928
 39 Au   -0.00341   -0.00496   -0.00886
 40 Pd   -0.00097    0.00151    0.00759
 41 Pd   -0.00876   -0.00036   -0.00771
 42 Pd    0.00244   -0.00062   -0.01387
 43 Au   -0.00970    0.00025    0.00843
 44 Pd   -0.00353    0.00451   -0.00105
 45 Pd   -0.00440    0.00553   -0.01343
 46 Pd    0.00018    0.00346   -0.01142
 47 Pd    0.00438   -0.00029   -0.00718

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    40.840    40.839   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    157.955   157.955   1.3% ||
Hamiltonian:                                26.322     0.131   0.0% |
 Atomic:                                     7.309     6.065   0.1% |
  XC Correction:                             1.245     1.245   0.0% |
 Calculate atomic Hamiltonians:             12.744    12.744   0.1% |
 Communicate:                                0.104     0.104   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.070     0.070   0.0% |
 XC 3D grid:                                 5.962     5.962   0.1% |
LCAO initialization:                       119.832     0.309   0.0% |
 LCAO eigensolver:                           6.260     0.004   0.0% |
  Calculate projections:                     0.074     0.074   0.0% |
  DenseAtomicCorrection:                     0.057     0.057   0.0% |
  Distribute overlap matrix:                 0.074     0.074   0.0% |
  Orbital Layouts:                           0.534     0.534   0.0% |
  Potential matrix:                          5.450     5.450   0.0% |
  Sum over cells:                            0.067     0.067   0.0% |
 LCAO to grid:                             111.947   111.947   0.9% |
 Set positions (LCAO WFS):                   1.315     0.287   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.737     0.737   0.0% |
  ST tci:                                    0.229     0.229   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.697     0.697   0.0% |
Redistribute:                                0.058     0.058   0.0% |
SCF-cycle:                               11430.381   683.842   5.8% |-|
 Davidson:                                9262.752  1616.269  13.7% |----|
  Apply H:                                 996.760   976.732   8.3% |--|
   HMM T:                                   20.028    20.028   0.2% |
  Subspace diag:                          1648.327     0.048   0.0% |
   calc_h_matrix:                         1253.642   255.212   2.2% ||
    Apply H:                               998.430   975.091   8.2% |--|
     HMM T:                                 23.339    23.339   0.2% |
   diagonalize:                             30.885    30.885   0.3% |
   rotate_psi:                             363.752   363.752   3.1% ||
  calc. matrices:                         3493.479  1508.268  12.8% |----|
   Apply H:                               1985.211  1944.741  16.4% |------|
    HMM T:                                  40.470    40.470   0.3% |
  diagonalize:                             913.264   913.264   7.7% |--|
  rotate_psi:                              594.652   594.652   5.0% |-|
 Density:                                  936.680     0.009   0.0% |
  Atomic density matrices:                   2.051     2.051   0.0% |
  Mix:                                     356.880   356.880   3.0% ||
  Multipole moments:                         0.115     0.115   0.0% |
  Pseudo density:                          577.625   577.617   4.9% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              516.296     3.047   0.0% |
  Atomic:                                   99.169    72.353   0.6% |
   XC Correction:                           26.816    26.816   0.2% |
  Calculate atomic Hamiltonians:           282.394   282.394   2.4% ||
  Communicate:                               0.636     0.636   0.0% |
  Poisson:                                   1.579     1.579   0.0% |
  XC 3D grid:                              129.471   129.471   1.1% |
 Orthonormalize:                            30.810     0.003   0.0% |
  calc_s_matrix:                             5.462     5.462   0.0% |
  inverse-cholesky:                          0.576     0.576   0.0% |
  projections:                              16.760    16.760   0.1% |
  rotate_psi_s:                              8.009     8.009   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      52.041    52.041   0.4% |
-------------------------------------------------------------------
Total:                                             11828.127 100.0%

Memory usage: 1.32 GiB
Date: Fri Mar 24 04:14:11 2023
