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

User:   lacmarco@node027.cluster
Date:   Fri Mar 24 11:35:31 2023
Arch:   x86_64
Pid:    69713
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -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: 225.58 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    Au                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Au             Pd             Pd          
                PPd            PPd                
          Au             Pd             Pd        
                   Pd     Pd      Pd              
             Au     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd    Au       Pd                
          Pd                                      
                          Au                      
                    Au                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Au     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 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 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 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 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:39:32  -179.085292
iter:   2 11:40:46  -166.680326  -1.28  -1.20
iter:   3 11:41:59  -159.963509  -1.56  -1.27
iter:   4 11:43:12  -178.642846  -0.72  -1.31
iter:   5 11:44:25  -146.034667  -1.13  -1.38
iter:   6 11:45:38  -140.292413  -2.00  -1.74
iter:   7 11:46:53  -138.835600  -2.06  -1.83
iter:   8 11:48:06  -138.920843  -2.41  -1.94
iter:   9 11:49:18  -138.671618c -2.64  -2.01
iter:  10 11:50:29  -138.477667  -2.97  -2.09
iter:  11 11:51:41  -138.152108  -3.00  -2.16
iter:  12 11:52:52  -137.865358  -3.09  -2.28
iter:  13 11:54:04  -137.746035  -3.10  -2.44
iter:  14 11:55:15  -137.715375c -3.63  -2.67
iter:  15 11:56:30  -137.678691c -3.82  -2.69
iter:  16 11:57:45  -137.671784c -3.94  -2.90
iter:  17 11:59:00  -137.733589c -4.18  -2.96
iter:  18 12:00:14  -137.667549c -4.47  -2.75
iter:  19 12:01:30  -137.664389c -4.79  -3.06
iter:  20 12:02:46  -137.664764c -5.05  -3.21
iter:  21 12:04:03  -137.664468c -4.75  -3.26
iter:  22 12:05:19  -137.664001c -5.43  -3.39
iter:  23 12:06:34  -137.665208c -5.56  -3.53
iter:  24 12:07:49  -137.665038c -5.69  -3.48
iter:  25 12:09:05  -137.663541c -5.61  -3.49
iter:  26 12:10:20  -137.663455c -5.83  -3.79
iter:  27 12:11:34  -137.663280c -6.58  -3.88
iter:  28 12:12:48  -137.663207c -6.34  -3.92
iter:  29 12:14:02  -137.663140c -6.45  -4.00c
iter:  30 12:15:16  -137.663187c -6.44  -4.10c
iter:  31 12:16:29  -137.663065c -7.03  -3.96
iter:  32 12:17:43  -137.663071c -7.36  -4.21c
iter:  33 12:18:57  -137.663122c -6.77  -4.27c
iter:  34 12:20:11  -137.663151c -7.54c -4.36c

Converged after 34 iterations.

Dipole moment: (-158.596129, -1.687278, 0.047188) |e|*Ang

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

Kinetic:       -232.285651
Potential:      +28.632810
External:        +0.000000
XC:             +70.734502
Entropy (-ST):   -2.675287
Local:           -3.407168
--------------------------
Free energy:   -139.000795
Extrapolated:  -137.663151

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42111    1.50152
  0   358     -0.40060    1.42089
  0   359     -0.39082    1.37986
  0   360     -0.37464    1.30859

  1   357     -0.35929    1.23758
  1   358     -0.34008    1.14515
  1   359     -0.33489    1.11968
  1   360     -0.31775    1.03453


Fermi level: -0.31084

No gap

Forces in eV/Ang:
  0 Au   -0.15177   -0.25963   -0.27007
  1 Au    0.31104    0.10986   -0.39565
  2 Pd   -0.13424    0.13304   -0.04300
  3 Pd    0.09997   -0.06935    0.02318
  4 Au   -0.23853    0.42281   -0.56380
  5 Pd   -0.37577   -0.06743   -0.32396
  6 Pd    0.11254    0.28848    0.05579
  7 Au    0.09073   -0.06352    0.21234
  8 Au    0.08324    0.04555   -0.21026
  9 Pd    0.08143   -0.29389   -0.04896
 10 Pd   -0.05059    0.14877    0.34942
 11 Pd   -0.01023   -0.22023   -0.01134
 12 Pd   -0.07588    0.16407   -0.12013
 13 Au   -0.08614   -0.09273    0.17741
 14 Au    0.14695   -0.06546   -0.17600
 15 Pd    0.14973    0.25983    0.10782
 16 Pd    0.16874    0.03568    0.23829
 17 Pd   -0.11392   -0.01117    0.00233
 18 Pd   -0.18325   -0.07264    0.36217
 19 Au   -0.18941    0.23672    0.68428
 20 Au   -0.18624    0.02253    0.59391
 21 Pd    0.30976    0.11616    0.08157
 22 Pd    0.15070    0.09978   -0.36589
 23 Pd   -0.12385    0.04319   -0.50714
 24 Pd    0.12205    0.04945    0.40287
 25 Pd   -0.01451   -0.12146    0.45024
 26 Pd    0.30351   -0.25906    0.07056
 27 Pd   -0.00465   -0.03767    0.10280
 28 Pd   -0.06848    0.00625   -0.19396
 29 Pd    0.06748    0.19810   -0.18419
 30 Pd   -0.31370   -0.26523   -0.05717
 31 Pd   -0.09898    0.19541   -0.11785
 32 Pd    0.22967   -0.27342   -0.01901
 33 Pd    0.04094    0.17763    0.13089
 34 Pd    0.00302   -0.02816    0.07213
 35 Pd    0.05378    0.08678    0.25801
 36 Pd   -0.11946   -0.13250   -0.06605
 37 Pd   -0.11457    0.36139   -0.18727
 38 Pd   -0.00427   -0.11819    0.00887
 39 Pd   -0.06518   -0.23821   -0.17815
 40 Pd   -0.07001   -0.02995   -0.15203
 41 Pd    0.29826   -0.23284   -0.15270
 42 Pd    0.25326    0.01856    0.18676
 43 Pd    0.04449   -0.08547    0.31834
 44 Pd    0.05531   -0.00581   -0.17639
 45 Pd   -0.22063   -0.09990   -0.11755
 46 Pd   -0.19311    0.05290   -0.34346
 47 Au    0.03119   -0.12984    0.07620

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.265709   -0.025963    9.972993    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.107176    2.209631    9.960435    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574682    4.044153   10.815087    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802917    1.825270   10.821704    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.257033    3.706689   11.582393    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448123    1.459020   11.606377    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.984919    3.326815   12.463739    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.187552    1.092971   12.479394    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.698837    2.936082   13.256520    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903471    0.703493   13.272650    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378233    2.579962   14.131875    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587083    0.344417   14.095799    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068484    2.215052   14.904307    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.272272   -0.009273   14.934061    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.807616    1.825658   15.718106    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603079    4.056832   15.746489    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502574    1.469331   16.578922    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.269494    3.663291   16.555326    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.160154    1.092059   17.410697    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.954724    3.321639   17.442908    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.876703    0.735135   18.253257    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.721490    2.943142   18.202024    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.603177    0.376418   18.976664    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370908    2.569404   18.962539    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883463    4.402235   10.040287    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664993    6.583789   10.045024    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.208830    8.402233   10.826443    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382828    6.225727   10.829667    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.864411    8.062323   11.619377    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.082820    5.882864   11.620354    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532667    7.668734   12.452443    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.758953    5.516154   12.446374    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.303852    7.301475   13.275646    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489793    5.147935   13.290635    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973967    6.959560   14.104146    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183857    4.772409   14.122734    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654498    6.582685   14.909715    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.859801    4.433430   14.897593    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382866    6.217676   15.736594    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171961    8.404319   15.717892    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.069071    5.860059   16.539890    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901084    8.038414   16.539822    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.794178    5.498469   17.393156    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.568487    7.686710   17.406314    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491231    5.129591   18.176227    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.258823    7.318827   18.182111    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.159168    4.769021   18.978907    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.976784    6.949392   19.020873    ( 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 12:22:08  -144.545891  -1.35
iter:   2 12:23:27  -153.153887  -1.58  -1.87
iter:   3 12:24:45  -141.849192  -1.88  -1.70
iter:   4 12:26:03  -138.594331  -2.56  -1.99
iter:   5 12:27:17  -138.487213  -2.81  -2.36
iter:   6 12:28:30  -138.116892  -3.41  -2.34
iter:   7 12:29:48  -138.068295  -3.46  -2.61
iter:   8 12:31:20  -138.029217c -3.65  -2.70
iter:   9 12:32:42  -138.034838c -3.84  -2.87
iter:  10 12:34:00  -138.025554c -4.56  -2.93
iter:  11 12:35:17  -138.016620c -4.75  -2.99
iter:  12 12:36:35  -138.014051c -4.41  -3.11
iter:  13 12:37:51  -138.014614c -4.94  -3.29
iter:  14 12:39:05  -138.013988c -5.06  -3.36
iter:  15 12:40:18  -138.013794c -5.32  -3.54
iter:  16 12:41:30  -138.014389c -5.44  -3.59
iter:  17 12:42:43  -138.013234c -5.62  -3.58
iter:  18 12:43:55  -138.013101c -5.82  -3.77
iter:  19 12:45:06  -138.012962c -6.15  -3.90
iter:  20 12:46:17  -138.012819c -6.40  -3.99
iter:  21 12:47:29  -138.012685c -6.54  -4.08c
iter:  22 12:48:44  -138.012663c -6.75  -4.14c
iter:  23 12:50:00  -138.012718c -6.85  -4.21c
iter:  24 12:51:15  -138.012721c -6.85  -4.09c
iter:  25 12:52:28  -138.012734c -7.02  -4.26c
iter:  26 12:53:34  -138.012783c -7.24  -4.44c
iter:  27 12:54:41  -138.012790c -7.35  -4.54c
iter:  28 12:55:48  -138.012791c -7.40c -4.62c

Converged after 28 iterations.

Dipole moment: (-160.812630, -1.137362, 0.046136) |e|*Ang

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

Kinetic:       -240.728771
Potential:      +35.721154
External:        +0.000000
XC:             +71.778577
Entropy (-ST):   -2.669878
Local:           -3.448813
--------------------------
Free energy:   -139.347730
Extrapolated:  -138.012791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42555    1.48734
  0   358     -0.41020    1.42663
  0   359     -0.39160    1.34766
  0   360     -0.37924    1.29224

  1   357     -0.36422    1.22211
  1   358     -0.34501    1.12911
  1   359     -0.34076    1.10818
  1   360     -0.32590    1.03429


Fermi level: -0.31904

No gap

Forces in eV/Ang:
  0 Au    0.06465   -0.04359    0.00648
  1 Au    0.12072   -0.08560   -0.02814
  2 Pd   -0.06665    0.06065   -0.03864
  3 Pd   -0.03695   -0.05794   -0.03332
  4 Au    0.02447   -0.07834   -0.20524
  5 Pd    0.03579   -0.04021   -0.15208
  6 Pd   -0.13052    0.05106   -0.02547
  7 Au   -0.12254    0.07241   -0.19195
  8 Au    0.06013    0.05743    0.02645
  9 Pd    0.04417   -0.05900   -0.01348
 10 Pd   -0.02829    0.03572   -0.05366
 11 Pd    0.06766   -0.03275   -0.05019
 12 Pd    0.10043    0.07826    0.15279
 13 Au   -0.03930   -0.09475    0.06293
 14 Au   -0.10112    0.07195    0.15194
 15 Pd   -0.08980    0.03563   -0.02799
 16 Pd   -0.00308   -0.04076   -0.05990
 17 Pd    0.06827   -0.04180   -0.05492
 18 Pd    0.05808   -0.04843    0.17868
 19 Au    0.13915   -0.06843    0.24347
 20 Au   -0.06105    0.03550    0.14692
 21 Pd   -0.01810    0.02239   -0.02724
 22 Pd    0.02849    0.01812   -0.21552
 23 Pd   -0.02378    0.06324   -0.16777
 24 Pd    0.06074    0.02901    0.18509
 25 Pd   -0.03586   -0.07283    0.15201
 26 Pd    0.00583   -0.02277   -0.04519
 27 Pd   -0.01045    0.11839    0.01235
 28 Pd   -0.04290    0.01973   -0.16080
 29 Pd    0.03139    0.04923   -0.11219
 30 Pd   -0.01703    0.06319    0.03812
 31 Pd   -0.07004    0.06984    0.07123
 32 Pd   -0.00424   -0.09162   -0.01981
 33 Pd    0.01173    0.02798    0.05793
 34 Pd    0.02387    0.00456   -0.02596
 35 Pd   -0.03440   -0.04271   -0.04824
 36 Pd    0.01633   -0.06293    0.00889
 37 Pd    0.03145   -0.01012    0.09690
 38 Pd   -0.04287    0.01511   -0.01504
 39 Pd    0.02076    0.04611    0.07460
 40 Pd    0.05168    0.01973    0.02365
 41 Pd    0.02069   -0.04941    0.02928
 42 Pd    0.07605   -0.04057    0.13158
 43 Pd    0.04526   -0.08277    0.18458
 44 Pd    0.01490    0.05183   -0.01256
 45 Pd   -0.04591   -0.00467   -0.06117
 46 Pd   -0.19800    0.10786   -0.12366
 47 Au   -0.00253   -0.04977   -0.06798

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.270628   -0.035825    9.968877    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.127110    2.201472    9.949945    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564354    4.053748   10.809728    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800346    1.817148   10.818173    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.255619    3.705049   11.547870    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445569    1.453035   11.582492    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971483    3.338084   12.461729    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.174668    1.100405   12.460482    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.707470    2.943712   13.255853    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910179    0.691185   13.270167    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373965    2.586886   14.131834    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594918    0.336552   14.089645    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079016    2.227295   14.920245    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.266055   -0.022181   14.944729    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.798287    1.833003   15.732934    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595143    4.065754   15.745121    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505260    1.465145   16.576131    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.275526    3.658135   16.548858    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.163724    1.085004   17.438426    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.967792    3.317809   17.484141    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.866099    0.739750   18.281412    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724946    2.947896   18.200270    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.609278    0.380371   18.944500    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365850    2.577682   18.933482    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892870    4.406567   10.069511    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660480    6.572960   10.071185    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.215011    8.394850   10.822363    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381505    6.239080   10.832990    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858088    8.064775   11.596809    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.087762    5.892282   11.603724    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.524975    7.671427   12.455928    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748862    5.527965   12.452687    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.307503    7.285671   13.272954    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491924    5.154464   13.299869    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976852    6.959591   14.102373    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180752    4.768916   14.121682    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654274    6.572830   14.909573    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861456    4.438765   14.905691    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377708    6.217329   15.734971    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173243    8.405476   15.723513    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.073931    5.861856   16.539944    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.908930    8.028347   16.540532    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.807772    5.493996   17.412130    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574656    7.675354   17.433949    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493997    5.135630   18.171549    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.249391    7.316467   18.172735    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.132206    4.782762   18.958037    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.977048    6.941145   19.014193    ( 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 12:57:29  -139.740165  -2.00
iter:   2 12:58:36  -144.312007  -2.07  -2.17
iter:   3 12:59:43  -139.283793  -2.38  -1.91
iter:   4 13:00:50  -138.186440  -3.13  -2.26
iter:   5 13:01:57  -138.151549  -3.53  -2.76
iter:   6 13:03:06  -138.120168c -4.06  -2.80
iter:   7 13:04:15  -138.107621c -4.42  -3.00
iter:   8 13:05:24  -138.104555c -4.33  -3.13
iter:   9 13:06:33  -138.103920c -4.85  -3.29
iter:  10 13:07:43  -138.103885c -5.22  -3.39
iter:  11 13:08:55  -138.102979c -5.32  -3.45
iter:  12 13:10:00  -138.102498c -5.25  -3.55
iter:  13 13:11:02  -138.102539c -5.78  -3.75
iter:  14 13:12:06  -138.102516c -5.96  -3.79
iter:  15 13:13:09  -138.102252c -6.10  -3.89
iter:  16 13:14:16  -138.102219c -6.11  -3.94
iter:  17 13:15:24  -138.102081c -6.42  -4.07c
iter:  18 13:16:31  -138.102041c -6.82  -4.21c
iter:  19 13:17:37  -138.102015c -6.99  -4.29c
iter:  20 13:18:45  -138.102017c -7.00  -4.39c
iter:  21 13:19:51  -138.101973c -7.26  -4.48c
iter:  22 13:20:58  -138.102003c -7.56c -4.52c

Converged after 22 iterations.

Dipole moment: (-158.885942, -0.366407, 0.043580) |e|*Ang

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

Kinetic:       -242.373707
Potential:      +37.015137
External:        +0.000000
XC:             +72.021536
Entropy (-ST):   -2.658454
Local:           -3.435742
--------------------------
Free energy:   -139.431230
Extrapolated:  -138.102003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42915    1.48244
  0   358     -0.41486    1.42576
  0   359     -0.39318    1.33306
  0   360     -0.38095    1.27765

  1   357     -0.36746    1.21431
  1   358     -0.34702    1.11497
  1   359     -0.34420    1.10103
  1   360     -0.33007    1.03075


Fermi level: -0.32392

No gap

Forces in eV/Ang:
  0 Au    0.05007   -0.02191   -0.00574
  1 Au    0.08227   -0.07780   -0.01506
  2 Pd    0.01864    0.00085    0.03642
  3 Pd   -0.00904   -0.00570    0.02522
  4 Au   -0.01682   -0.01632   -0.11413
  5 Pd    0.00487    0.01186   -0.08564
  6 Pd   -0.06406   -0.04030    0.05098
  7 Au   -0.02251    0.02200    0.03584
  8 Au   -0.04907   -0.02580    0.00561
  9 Pd   -0.02713    0.04945    0.02468
 10 Pd    0.04126   -0.04242   -0.08781
 11 Pd   -0.02444    0.05075   -0.01892
 12 Pd    0.00130   -0.05211    0.03536
 13 Au    0.07698    0.04363    0.00023
 14 Au    0.00109   -0.02247    0.04750
 15 Pd   -0.03062   -0.04776    0.00337
 16 Pd   -0.00908   -0.02786   -0.16848
 17 Pd    0.07236   -0.01890   -0.07804
 18 Pd    0.02230   -0.02329    0.06666
 19 Au    0.03200    0.02060    0.16150
 20 Au    0.01390   -0.05084    0.09885
 21 Pd   -0.00832   -0.00078   -0.00565
 22 Pd   -0.02175    0.00592   -0.09363
 23 Pd   -0.00767    0.05768   -0.05505
 24 Pd    0.01077   -0.00522    0.06379
 25 Pd   -0.01456   -0.00229    0.03539
 26 Pd   -0.04463    0.02354   -0.03543
 27 Pd   -0.00369    0.02134    0.02560
 28 Pd   -0.00546    0.02431   -0.09386
 29 Pd   -0.02547   -0.00149   -0.05590
 30 Pd    0.03797    0.08090    0.05078
 31 Pd   -0.03090    0.00412    0.15686
 32 Pd   -0.02079    0.06759    0.00761
 33 Pd    0.01290   -0.02399   -0.06487
 34 Pd   -0.00494    0.00473   -0.01763
 35 Pd   -0.00456   -0.02671   -0.07601
 36 Pd    0.00021    0.00123    0.06352
 37 Pd    0.00013   -0.04040    0.09277
 38 Pd    0.01946   -0.00401    0.00156
 39 Pd    0.01933    0.05557    0.04264
 40 Pd    0.04590   -0.03415   -0.00921
 41 Pd   -0.01386    0.00546   -0.01677
 42 Pd    0.01015   -0.01627    0.08617
 43 Pd    0.01040   -0.02955    0.07569
 44 Pd   -0.02007    0.00514   -0.00859
 45 Pd    0.03072    0.03056   -0.01925
 46 Pd   -0.11617    0.07075   -0.05575
 47 Au   -0.01922   -0.00088   -0.05972

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.278662   -0.045297    9.964035    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.149976    2.187698    9.940048    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.561688    4.058951   10.812480    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798826    1.812387   10.820606    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.250539    3.705614   11.512194    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442013    1.451731   11.557400    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957573    3.339295   12.468827    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.166867    1.106128   12.459771    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.704560    2.943467   13.254597    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909669    0.690837   13.272332    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377805    2.584806   14.121983    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594478    0.338851   14.084258    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082881    2.226115   14.930925    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.274010   -0.021901   14.950662    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.795874    1.832175   15.744453    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588694    4.064667   15.745976    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506481    1.459661   16.552414    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287597    3.653162   16.534822    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.166877    1.078083   17.462651    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976210    3.321273   17.530524    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.862180    0.734412   18.312498    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.727803    2.950730   18.199424    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.609897    0.383714   18.914483    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361591    2.589876   18.909166    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.899351    4.408007   10.094279    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656376    6.567138   10.090952    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.213628    8.393038   10.816116    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380383    6.247357   10.838974    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.854107    8.069386   11.572171    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.086647    5.897629   11.587153    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.524676    7.682079   12.464287    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.739357    5.535091   12.477183    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.307933    7.286714   13.272797    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495033    5.155162   13.295305    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977340    6.960053   14.099687    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.179272    4.764323   14.112356    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.653189    6.567828   14.918228    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861174    4.438149   14.920964    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378395    6.215589   15.734609    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176036    8.412029   15.730524    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.082031    5.857349   16.537318    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.912682    8.023017   16.537066    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.817006    5.489942   17.434106    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579091    7.665642   17.459079    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.492676    5.138811   18.166862    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.248116    7.319106   18.165067    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.102512    4.799193   18.938383    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.974616    6.936518   19.003380    ( 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 13:22:37  -138.625074  -2.20
iter:   2 13:23:45  -140.577500  -2.50  -2.42
iter:   3 13:24:52  -138.678179  -2.78  -2.11
iter:   4 13:25:59  -138.168749  -3.51  -2.42
iter:   5 13:27:07  -138.163636  -3.99  -3.04
iter:   6 13:28:13  -138.156325c -4.46  -3.06
iter:   7 13:29:21  -138.154009c -4.53  -3.20
iter:   8 13:30:28  -138.152836c -4.77  -3.34
iter:   9 13:31:36  -138.152853c -5.16  -3.49
iter:  10 13:32:42  -138.152947c -5.33  -3.53
iter:  11 13:33:48  -138.151704c -5.44  -3.56
iter:  12 13:34:56  -138.151632c -5.67  -3.83
iter:  13 13:36:03  -138.151682c -6.06  -3.88
iter:  14 13:37:11  -138.151542c -6.28  -3.99
iter:  15 13:38:18  -138.151492c -6.26  -4.05c
iter:  16 13:39:25  -138.151538c -6.40  -4.17c
iter:  17 13:40:31  -138.151454c -6.83  -4.17c
iter:  18 13:41:39  -138.151417c -7.09  -4.36c
iter:  19 13:42:46  -138.151459c -7.06  -4.43c
iter:  20 13:43:54  -138.151423c -7.15  -4.48c
iter:  21 13:44:58  -138.151429c -7.59c -4.67c

Converged after 21 iterations.

Dipole moment: (-158.004451, -0.087008, 0.042036) |e|*Ang

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

Kinetic:       -243.260619
Potential:      +37.680234
External:        +0.000000
XC:             +72.171260
Entropy (-ST):   -2.645255
Local:           -3.419676
--------------------------
Free energy:   -139.474056
Extrapolated:  -138.151429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43610    1.48059
  0   358     -0.41931    1.41350
  0   359     -0.39860    1.32413
  0   360     -0.38673    1.27002

  1   357     -0.37440    1.21201
  1   358     -0.35275    1.10662
  1   359     -0.34809    1.08351
  1   360     -0.33654    1.02594


Fermi level: -0.33135

No gap

Forces in eV/Ang:
  0 Au    0.02324    0.01520   -0.00251
  1 Au    0.00883   -0.04025    0.01003
  2 Pd    0.01956   -0.02227    0.04503
  3 Pd    0.01157    0.02684    0.02304
  4 Au    0.03330   -0.03738   -0.05443
  5 Pd    0.01578    0.02564   -0.03154
  6 Pd   -0.02856   -0.05255    0.04001
  7 Au    0.02016    0.02015    0.00864
  8 Au   -0.04863   -0.03002    0.01774
  9 Pd   -0.04168    0.05152    0.01908
 10 Pd    0.01248   -0.01431   -0.11264
 11 Pd   -0.02824    0.02909   -0.04191
 12 Pd    0.01232   -0.04308    0.03657
 13 Au    0.04625    0.01532    0.02214
 14 Au   -0.01467   -0.03037    0.03625
 15 Pd    0.03615   -0.06394   -0.02916
 16 Pd    0.02481    0.00164   -0.10326
 17 Pd    0.03703   -0.01624   -0.07012
 18 Pd   -0.00115    0.02668   -0.00280
 19 Au   -0.02231   -0.01321    0.06521
 20 Au    0.02567   -0.00391    0.02776
 21 Pd   -0.01538   -0.04328    0.01092
 22 Pd   -0.01924    0.02098   -0.00062
 23 Pd   -0.00529    0.01164   -0.01176
 24 Pd   -0.01251   -0.02565    0.00645
 25 Pd    0.00583    0.02535   -0.00368
 26 Pd   -0.04531    0.03556   -0.01139
 27 Pd   -0.00698   -0.01792    0.00050
 28 Pd    0.00725    0.00580   -0.00269
 29 Pd   -0.03680   -0.02346    0.00101
 30 Pd    0.01897    0.04483    0.03412
 31 Pd    0.00932   -0.01852    0.09080
 32 Pd   -0.00245    0.08548    0.02319
 33 Pd   -0.00631   -0.03846   -0.04034
 34 Pd   -0.03779    0.02201   -0.01213
 35 Pd    0.00702    0.00586   -0.07570
 36 Pd    0.03845    0.05663    0.06867
 37 Pd   -0.02469   -0.07639    0.08374
 38 Pd    0.03781   -0.01265   -0.02579
 39 Pd    0.04163    0.01546    0.02632
 40 Pd    0.01622   -0.03018   -0.04321
 41 Pd   -0.02916    0.01255   -0.03707
 42 Pd   -0.03727    0.00898    0.03623
 43 Pd   -0.00779    0.03555   -0.03484
 44 Pd   -0.04066   -0.01593   -0.00847
 45 Pd    0.04582    0.03898    0.01389
 46 Pd   -0.02407    0.02398    0.01998
 47 Au   -0.01355    0.00358   -0.01754

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.284724   -0.048066    9.960986    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.161776    2.176942    9.935996    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.561663    4.059169   10.818681    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799852    1.813346   10.824036    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.253086    3.701128   11.487194    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.441961    1.453856   11.541020    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947556    3.334711   12.476330    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.165580    1.111737   12.458072    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.698453    2.940511   13.256180    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904895    0.695325   13.275131    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379819    2.583707   14.103908    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591627    0.341800   14.075672    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087351    2.222094   14.941595    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281594   -0.022053   14.957732    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.791847    1.828698   15.754991    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591057    4.057340   15.742059    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511229    1.457729   16.531072    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297043    3.648536   16.519754    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167778    1.078590   17.474618    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.977162    3.320250   17.561493    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.862509    0.733199   18.331376    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.727715    2.946410   18.200641    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.608712    0.388562   18.899637    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358487    2.596472   18.894524    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.901268    4.405593   10.108074    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655256    6.567003   10.101484    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.208520    8.395755   10.812205    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378832    6.249303   10.841529    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.852790    8.071941   11.560577    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.082068    5.897840   11.579386    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.525261    7.691319   12.471973    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.736075    5.536910   12.497844    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.308863    7.295904   13.275568    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495460    5.151382   13.290136    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972566    6.963274   14.097064    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.179457    4.763483   14.099330    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.658073    6.572542   14.930303    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857575    4.428797   14.938175    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383109    6.212955   15.730558    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182845    8.415717   15.736800    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087289    5.852004   16.530050    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.911596    8.021057   16.530552    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.817170    5.489371   17.449126    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580376    7.665872   17.466594    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487086    5.138439   18.163125    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.252191    7.324789   18.163031    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.085692    4.809698   18.931371    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.972112    6.934021   18.996878    ( 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 13:46:19  -138.293759  -2.47
iter:   2 13:47:15  -138.433977  -3.16  -2.71
iter:   3 13:48:10  -138.437674c -3.41  -2.54
iter:   4 13:49:05  -138.180310c -4.02  -2.54
iter:   5 13:50:00  -138.178800c -4.50  -3.21
iter:   6 13:50:56  -138.176922c -4.82  -3.29
iter:   7 13:51:52  -138.175649c -4.84  -3.35
iter:   8 13:52:47  -138.175267c -5.13  -3.51
iter:   9 13:53:48  -138.177344c -5.35  -3.65
iter:  10 13:55:07  -138.174989c -5.53  -3.51
iter:  11 13:56:25  -138.174882c -5.89  -3.80
iter:  12 13:57:44  -138.174807c -6.08  -3.93
iter:  13 13:59:03  -138.174675c -6.14  -4.04c
iter:  14 14:00:16  -138.174566c -6.36  -4.22c
iter:  15 14:01:24  -138.174521c -6.65  -4.34c
iter:  16 14:02:26  -138.174520c -6.97  -4.23c
iter:  17 14:03:28  -138.174516c -7.28  -4.43c
iter:  18 14:04:30  -138.174527c -7.29  -4.51c
iter:  19 14:05:32  -138.174584c -7.37  -4.61c
iter:  20 14:06:36  -138.174585c -7.76c -4.78c

Converged after 20 iterations.

Dipole moment: (-157.651852, 0.251933, 0.039926) |e|*Ang

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

Kinetic:       -243.964074
Potential:      +38.240888
External:        +0.000000
XC:             +72.270400
Entropy (-ST):   -2.636582
Local:           -3.403508
--------------------------
Free energy:   -139.492876
Extrapolated:  -138.174585

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44198    1.48241
  0   358     -0.42178    1.40121
  0   359     -0.40403    1.32421
  0   360     -0.39129    1.26607

  1   357     -0.38011    1.21343
  1   358     -0.35771    1.10436
  1   359     -0.35022    1.06722
  1   360     -0.34027    1.01753


Fermi level: -0.33676

No gap

Forces in eV/Ang:
  0 Au   -0.01062    0.01330   -0.00445
  1 Au   -0.01385   -0.00044   -0.01021
  2 Pd    0.00718   -0.00765    0.02738
  3 Pd    0.01491    0.01889    0.01040
  4 Au    0.03111   -0.01073   -0.03028
  5 Pd    0.01355    0.01021   -0.00795
  6 Pd    0.02054   -0.01328    0.01992
  7 Au    0.01216   -0.01108    0.01606
  8 Au   -0.03857   -0.01718    0.02918
  9 Pd   -0.02126    0.02675    0.00784
 10 Pd    0.01493   -0.00705   -0.08086
 11 Pd   -0.01575    0.00618   -0.02723
 12 Pd   -0.01635   -0.02578    0.00950
 13 Au    0.03259    0.02112   -0.00950
 14 Au    0.01551   -0.01946    0.02275
 15 Pd    0.02892   -0.02288   -0.01509
 16 Pd    0.00694    0.01885   -0.02561
 17 Pd    0.00066    0.01143   -0.02883
 18 Pd   -0.00094    0.02740   -0.01924
 19 Au   -0.04628   -0.00081    0.02473
 20 Au    0.01200    0.00684    0.00701
 21 Pd   -0.00916   -0.01990    0.00394
 22 Pd    0.00038    0.00940    0.02303
 23 Pd   -0.00367   -0.00622   -0.00341
 24 Pd   -0.01215   -0.01251    0.00173
 25 Pd    0.01017    0.01578    0.00357
 26 Pd   -0.00410    0.00257    0.01113
 27 Pd   -0.00892   -0.02413    0.00440
 28 Pd   -0.00682   -0.01203    0.03928
 29 Pd   -0.01339   -0.00771    0.02417
 30 Pd    0.01292   -0.00034    0.00767
 31 Pd    0.00679   -0.01444    0.03318
 32 Pd   -0.01479    0.04202    0.00451
 33 Pd   -0.00129   -0.00329   -0.01581
 34 Pd   -0.00252   -0.00540   -0.00876
 35 Pd    0.00515    0.01420   -0.04918
 36 Pd    0.01174    0.00509    0.03526
 37 Pd    0.00371   -0.01933    0.03896
 38 Pd    0.03733   -0.01956   -0.00819
 39 Pd    0.01779   -0.01908    0.02631
 40 Pd   -0.01735   -0.02213   -0.01444
 41 Pd   -0.01434    0.01507   -0.01104
 42 Pd   -0.02897   -0.00158   -0.00899
 43 Pd   -0.00402    0.03524   -0.05141
 44 Pd   -0.02510   -0.00440   -0.03322
 45 Pd    0.01170    0.01503    0.00755
 46 Pd    0.01446   -0.00427    0.02387
 47 Au   -0.00649    0.01007    0.00547

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.285298   -0.047577    9.959552    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.164215    2.173464    9.933053    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.562075    4.058841   10.823581    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801788    1.815502   10.826063    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.257755    3.698301   11.474819    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.443867    1.455345   11.534348    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946839    3.332383   12.480781    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.165772    1.112069   12.458702    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692141    2.937913   13.260639    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901284    0.699507   13.276796    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382326    2.582616   14.088294    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589305    0.343154   14.069614    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086803    2.218172   14.946561    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.287789   -0.019734   14.958503    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792441    1.825747   15.761821    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594560    4.052923   15.739085    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513140    1.459392   16.521654    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300089    3.648683   16.511697    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168386    1.081775   17.476791    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.972312    3.319703   17.575107    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.863622    0.733827   18.338705    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.726467    2.943132   18.201192    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.608753    0.391101   18.896863    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356987    2.597991   18.888765    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900713    4.403667   10.113580    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655984    6.568361   10.106115    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.206924    8.396385   10.812345    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.377163    6.247573   10.843058    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851083    8.071156   11.561344    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.079470    5.897435   11.579571    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.527054    7.694076   12.475243    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.735384    5.536113   12.508299    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.306974    7.302974   13.276585    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495620    5.150421   13.287051    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971492    6.963193   14.095019    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.179897    4.764746   14.089147    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660677    6.573447   14.938071    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857598    4.424219   14.948396    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388959    6.209735   15.728532    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.186912    8.414461   15.742552    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086692    5.847773   16.526664    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.909742    8.022154   16.527768    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.814203    5.488540   17.452874    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580614    7.669708   17.463543    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482552    5.138279   18.157445    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.254229    7.328088   18.162849    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.081478    4.812768   18.931406    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.970573    6.934357   18.995319    ( 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 14:08:10  -138.234654  -3.00
iter:   2 14:09:14  -138.561273  -3.46  -2.86
iter:   3 14:10:22  -138.225382c -3.73  -2.46
iter:   4 14:11:28  -138.186017  -4.57  -2.91
iter:   5 14:12:36  -138.184014c -5.10  -3.34
iter:   6 14:13:43  -138.182921c -5.20  -3.47
iter:   7 14:14:49  -138.182535c -5.26  -3.61
iter:   8 14:15:58  -138.182668c -5.67  -3.77
iter:   9 14:17:02  -138.183236c -5.87  -3.84
iter:  10 14:18:10  -138.182500c -6.06  -3.68
iter:  11 14:19:16  -138.182466c -6.22  -4.01c
iter:  12 14:20:23  -138.182337c -6.46  -4.11c
iter:  13 14:21:31  -138.182277c -6.84  -4.24c
iter:  14 14:22:36  -138.182199c -6.92  -4.35c
iter:  15 14:23:42  -138.182134c -6.94  -4.48c
iter:  16 14:24:49  -138.182150c -7.27  -4.31c
iter:  17 14:25:54  -138.182140c -7.60c -4.56c

Converged after 17 iterations.

Dipole moment: (-157.690405, 0.310841, 0.039335) |e|*Ang

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

Kinetic:       -243.769482
Potential:      +38.046293
External:        +0.000000
XC:             +72.256729
Entropy (-ST):   -2.634100
Local:           -3.398631
--------------------------
Free energy:   -139.499190
Extrapolated:  -138.182140

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44363    1.48391
  0   358     -0.42176    1.39585
  0   359     -0.40611    1.32790
  0   360     -0.39243    1.26552

  1   357     -0.38183    1.21562
  1   358     -0.35901    1.10458
  1   359     -0.34982    1.05892
  1   360     -0.34061    1.01296


Fermi level: -0.33802

No gap

Forces in eV/Ang:
  0 Au   -0.01072    0.00306    0.00815
  1 Au   -0.00488    0.00561   -0.00024
  2 Pd   -0.00524    0.00060    0.02790
  3 Pd    0.00300    0.00633    0.00988
  4 Au    0.01912    0.00124   -0.01489
  5 Pd   -0.00002    0.00306    0.00536
  6 Pd    0.01514   -0.00535    0.00237
  7 Au    0.02002   -0.00814   -0.01763
  8 Au    0.00161   -0.00280    0.01434
  9 Pd   -0.01016    0.00043    0.01207
 10 Pd   -0.00257    0.00891   -0.04321
 11 Pd    0.00657   -0.00865   -0.00595
 12 Pd    0.00444    0.00419    0.00345
 13 Au   -0.00751   -0.00097   -0.00462
 14 Au   -0.00534   -0.00526    0.01437
 15 Pd    0.02047   -0.00536   -0.01095
 16 Pd    0.01066    0.01402   -0.00755
 17 Pd   -0.01668    0.00766   -0.01268
 18 Pd    0.00089    0.01487   -0.01366
 19 Au   -0.02262   -0.00625   -0.00161
 20 Au    0.00013    0.00709    0.00064
 21 Pd   -0.00813   -0.00094   -0.00019
 22 Pd    0.00804    0.00405    0.01050
 23 Pd   -0.00258   -0.00051   -0.00875
 24 Pd   -0.00454    0.00025    0.01068
 25 Pd   -0.00083    0.00129    0.01704
 26 Pd    0.00231   -0.00060    0.01799
 27 Pd   -0.00656   -0.00753    0.00413
 28 Pd   -0.00238   -0.00978    0.03999
 29 Pd    0.00026   -0.00285    0.02212
 30 Pd   -0.00409   -0.01482    0.00143
 31 Pd    0.01102   -0.00728    0.00053
 32 Pd   -0.00145    0.00767   -0.00090
 33 Pd    0.00090   -0.00525   -0.00363
 34 Pd    0.00201   -0.00457    0.00660
 35 Pd    0.00612    0.00304   -0.02661
 36 Pd    0.01369    0.00229    0.00864
 37 Pd   -0.00194   -0.00878    0.02441
 38 Pd    0.01207   -0.00077   -0.00822
 39 Pd    0.01278   -0.01658    0.01660
 40 Pd   -0.01438   -0.00880    0.00231
 41 Pd   -0.00094    0.00556    0.00635
 42 Pd   -0.01937   -0.00383   -0.01828
 43 Pd    0.00039    0.02107   -0.04921
 44 Pd   -0.00071    0.00223   -0.03435
 45 Pd   -0.00855    0.00341    0.00035
 46 Pd   -0.00596   -0.00483    0.01405
 47 Au   -0.00347    0.01353   -0.00305

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.284461   -0.047165    9.960173    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.165396    2.172055    9.931721    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.561507    4.058828   10.830256    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802928    1.817281   10.828657    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.262506    3.697078   11.466128    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444630    1.456540   11.531472    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948020    3.330204   12.483415    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.168758    1.111358   12.456187    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689547    2.936249   13.264634    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897987    0.701614   13.279586    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383156    2.583317   14.074410    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589239    0.342746   14.065949    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087590    2.216919   14.949694    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.289656   -0.018829   14.958419    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.791554    1.823580   15.767405    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598939    4.049812   15.736092    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515676    1.461912   16.514965    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299495    3.649577   16.505572    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168958    1.085143   17.476417    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.967321    3.318535   17.582220    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.864150    0.734816   18.342928    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724641    2.941571   18.201373    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.609829    0.392923   18.896209    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355850    2.599140   18.884282    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.899961    4.402862   10.118301    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655961    6.569029   10.111174    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.206147    8.396829   10.814795    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375432    6.246030   10.844521    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850003    8.069617   11.566751    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.078194    5.896824   11.582389    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.527337    7.693732   12.477349    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.736522    5.534789   12.514132    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.305972    7.307593   13.276996    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495911    5.148891   13.284729    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971145    6.962651   14.095076    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180987    4.765453   14.080157    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.664043    6.574399   14.943212    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857130    4.420421   14.957372    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393291    6.208328   15.726304    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.190860    8.411966   15.747831    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.084782    5.844411   16.525411    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.908757    8.023369   16.527363    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.810143    5.487508   17.452624    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580890    7.674227   17.455536    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.480410    5.138595   18.149793    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.254024    7.330290   18.162625    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.077463    4.814080   18.932964    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.969231    6.936477   18.993569    ( 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 14:27:32  -138.242269  -3.16
iter:   2 14:28:40  -138.509412  -3.46  -2.86
iter:   3 14:29:46  -138.290365c -3.68  -2.49
iter:   4 14:30:53  -138.187536c -4.36  -2.72
iter:   5 14:31:59  -138.186169c -5.22  -3.42
iter:   6 14:33:05  -138.185646c -5.34  -3.55
iter:   7 14:34:13  -138.185467c -5.57  -3.71
iter:   8 14:35:13  -138.185558c -5.77  -3.85
iter:   9 14:36:08  -138.185680c -6.11  -3.96
iter:  10 14:37:03  -138.185613c -6.33  -3.89
iter:  11 14:38:00  -138.185432c -6.31  -4.04c
iter:  12 14:38:54  -138.185343c -6.52  -4.26c
iter:  13 14:39:50  -138.185308c -7.01  -4.44c
iter:  14 14:40:45  -138.185245c -7.16  -4.53c
iter:  15 14:42:01  -138.185217c -7.20  -4.64c
iter:  16 14:43:20  -138.185265c -7.57c -4.74c

Converged after 16 iterations.

Dipole moment: (-157.689017, 0.384557, 0.038228) |e|*Ang

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

Kinetic:       -243.058763
Potential:      +37.447214
External:        +0.000000
XC:             +72.139607
Entropy (-ST):   -2.632405
Local:           -3.397121
--------------------------
Free energy:   -139.501467
Extrapolated:  -138.185265

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44432    1.48598
  0   358     -0.42150    1.39413
  0   359     -0.40673    1.32999
  0   360     -0.39233    1.26437

  1   357     -0.38257    1.21844
  1   358     -0.35937    1.10565
  1   359     -0.34912    1.05474
  1   360     -0.34021    1.01021


Fermi level: -0.33817

No gap

Forces in eV/Ang:
  0 Au   -0.00799   -0.00337    0.00226
  1 Au    0.00304    0.00462   -0.00859
  2 Pd    0.00049   -0.00250    0.00699
  3 Pd   -0.00451   -0.01217    0.00851
  4 Au    0.00245    0.00419   -0.01338
  5 Pd   -0.00303   -0.00603    0.00973
  6 Pd    0.01515    0.00499    0.00348
  7 Au   -0.00015   -0.00172   -0.00404
  8 Au    0.00435   -0.00511    0.01645
  9 Pd    0.01312   -0.01340    0.02362
 10 Pd    0.01181    0.00083    0.01038
 11 Pd    0.00301   -0.00449    0.02202
 12 Pd   -0.00984    0.00807   -0.01556
 13 Au    0.00704    0.01060   -0.01939
 14 Au    0.00394    0.00105   -0.00502
 15 Pd   -0.00652    0.00700   -0.00347
 16 Pd   -0.00480    0.00888    0.01221
 17 Pd   -0.00739   -0.00033   -0.00560
 18 Pd    0.00145   -0.00073   -0.01023
 19 Au   -0.00995    0.00123   -0.00138
 20 Au   -0.00932    0.00886    0.00709
 21 Pd   -0.00444    0.01625   -0.00420
 22 Pd    0.01285   -0.00215   -0.00234
 23 Pd   -0.00161    0.00203   -0.00766
 24 Pd   -0.00336    0.00604    0.00629
 25 Pd   -0.00523   -0.00366    0.00980
 26 Pd    0.01022   -0.00652    0.00583
 27 Pd    0.00645    0.00622   -0.00008
 28 Pd   -0.00377    0.00306    0.02695
 29 Pd    0.00691    0.00566    0.01176
 30 Pd   -0.00139   -0.01042    0.00047
 31 Pd   -0.00263   -0.00605    0.00249
 32 Pd    0.00483   -0.02030    0.00842
 33 Pd    0.01158    0.00865    0.01484
 34 Pd    0.00586   -0.00905    0.02603
 35 Pd    0.00420   -0.00406    0.01870
 36 Pd   -0.00634   -0.01789   -0.01439
 37 Pd    0.00216    0.01033   -0.01551
 38 Pd    0.00070    0.01276   -0.01601
 39 Pd   -0.01435   -0.00593   -0.00810
 40 Pd   -0.00914    0.00218    0.01466
 41 Pd    0.01005   -0.00184    0.01107
 42 Pd   -0.00143   -0.00276   -0.01259
 43 Pd   -0.00188    0.00038   -0.01476
 44 Pd    0.00277    0.01020   -0.01679
 45 Pd   -0.01849   -0.00534    0.00497
 46 Pd   -0.00423   -0.00027    0.00198
 47 Au   -0.00466    0.00226    0.00089

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    38.427    38.427   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    147.710   147.710   1.3% ||
Hamiltonian:                                24.118     0.108   0.0% |
 Atomic:                                     3.091     1.664   0.0% |
  XC Correction:                             1.427     1.427   0.0% |
 Calculate atomic Hamiltonians:             14.761    14.761   0.1% |
 Communicate:                                0.041     0.041   0.0% |
 Initialize Hamiltonian:                     0.004     0.004   0.0% |
 Poisson:                                    0.061     0.061   0.0% |
 XC 3D grid:                                 6.052     6.052   0.1% |
LCAO initialization:                       135.930     0.317   0.0% |
 LCAO eigensolver:                           7.707     0.003   0.0% |
  Calculate projections:                     0.071     0.071   0.0% |
  DenseAtomicCorrection:                     0.038     0.038   0.0% |
  Distribute overlap matrix:                 0.020     0.020   0.0% |
  Orbital Layouts:                           0.544     0.544   0.0% |
  Potential matrix:                          6.976     6.976   0.1% |
  Sum over cells:                            0.056     0.056   0.0% |
 LCAO to grid:                             126.380   126.380   1.1% |
 Set positions (LCAO WFS):                   1.527     0.300   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.925     0.925   0.0% |
  ST tci:                                    0.242     0.242   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.845     0.845   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                               10891.253   663.123   5.9% |-|
 Davidson:                                8771.677  1569.081  13.9% |-----|
  Apply H:                                 909.961   890.239   7.9% |--|
   HMM T:                                   19.722    19.722   0.2% |
  Subspace diag:                          1533.619     0.040   0.0% |
   calc_h_matrix:                         1172.274   245.941   2.2% ||
    Apply H:                               926.333   905.346   8.0% |--|
     HMM T:                                 20.987    20.987   0.2% |
   diagonalize:                             29.273    29.273   0.3% |
   rotate_psi:                             332.032   332.032   2.9% ||
  calc. matrices:                         3272.206  1462.254  12.9% |----|
   Apply H:                               1809.952  1770.181  15.7% |-----|
    HMM T:                                  39.770    39.770   0.4% |
  diagonalize:                             857.595   857.595   7.6% |--|
  rotate_psi:                              629.215   629.215   5.6% |-|
 Density:                                  945.532     0.008   0.0% |
  Atomic density matrices:                   2.504     2.504   0.0% |
  Mix:                                     373.065   373.065   3.3% ||
  Multipole moments:                         0.123     0.123   0.0% |
  Pseudo density:                          569.832   569.824   5.0% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              480.000     2.335   0.0% |
  Atomic:                                   56.480    26.241   0.2% |
   XC Correction:                           30.239    30.239   0.3% |
  Calculate atomic Hamiltonians:           298.845   298.845   2.6% ||
  Communicate:                               0.241     0.241   0.0% |
  Poisson:                                   1.304     1.304   0.0% |
  XC 3D grid:                              120.795   120.795   1.1% |
 Orthonormalize:                            30.921     0.003   0.0% |
  calc_s_matrix:                             5.697     5.697   0.1% |
  inverse-cholesky:                          0.378     0.378   0.0% |
  projections:                              17.273    17.273   0.2% |
  rotate_psi_s:                              7.569     7.569   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      55.666    55.666   0.5% |
-------------------------------------------------------------------
Total:                                             11293.993 100.0%

Memory usage: 1.35 GiB
Date: Fri Mar 24 14:43:45 2023
