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

User:   lacmarco@node249.cluster
Date:   Wed Mar 22 17:21:32 2023
Arch:   x86_64
Pid:    51985
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: -10243855.690308

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 223.67 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     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 Au     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 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 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 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 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 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 Pd     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 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 17:24:59  -174.480164
iter:   2 17:26:09  -162.761182  -1.30  -1.20
iter:   3 17:27:18  -166.055028  -1.49  -1.27
iter:   4 17:28:29  -168.849996  -1.14  -1.26
iter:   5 17:29:41  -151.311244  -0.69  -1.30
iter:   6 17:30:51  -142.425173  -1.63  -1.66
iter:   7 17:32:03  -137.342879  -1.82  -1.78
iter:   8 17:33:13  -136.230804  -2.34  -1.82
iter:   9 17:34:24  -136.321697  -2.17  -1.91
iter:  10 17:35:35  -134.831734  -2.49  -1.98
iter:  11 17:36:46  -134.661849  -2.96  -2.12
iter:  12 17:37:56  -134.512537c -3.00  -2.17
iter:  13 17:39:08  -134.445703c -2.92  -2.25
iter:  14 17:40:18  -134.412398c -3.17  -2.35
iter:  15 17:41:30  -134.374104c -3.66  -2.38
iter:  16 17:42:42  -134.388346c -3.79  -2.49
iter:  17 17:43:54  -134.309341c -3.56  -2.46
iter:  18 17:45:06  -134.302029c -3.86  -2.67
iter:  19 17:46:17  -134.297770c -4.22  -2.78
iter:  20 17:47:29  -134.296425c -4.06  -2.87
iter:  21 17:48:41  -134.289819c -4.60  -2.99
iter:  22 17:49:53  -134.288590c -4.78  -3.15
iter:  23 17:51:07  -134.292242c -5.11  -3.23
iter:  24 17:52:20  -134.286243c -4.90  -3.23
iter:  25 17:53:35  -134.285876c -5.32  -3.43
iter:  26 17:54:48  -134.285473c -5.55  -3.55
iter:  27 17:56:02  -134.285082c -5.45  -3.67
iter:  28 17:57:15  -134.284855c -6.12  -3.66
iter:  29 17:58:30  -134.284887c -5.96  -3.89
iter:  30 17:59:43  -134.284485c -6.57  -3.94
iter:  31 18:00:57  -134.284449c -6.39  -4.01c
iter:  32 18:02:10  -134.284453c -6.71  -4.27c
iter:  33 18:03:23  -134.284496c -6.84  -4.36c
iter:  34 18:04:35  -134.284638c -7.20  -4.47c
iter:  35 18:05:47  -134.284537c -7.87c -4.47c

Converged after 35 iterations.

Dipole moment: (-157.588114, -0.164578, 0.105085) |e|*Ang

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

Kinetic:       -227.070234
Potential:      +29.240608
External:        +0.000000
XC:             +68.190652
Entropy (-ST):   -2.580752
Local:           -3.355187
--------------------------
Free energy:   -135.574913
Extrapolated:  -134.284537

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47731    1.49908
  0   350     -0.46070    1.43419
  0   351     -0.42455    1.27688
  0   352     -0.39557    1.13850

  1   349     -0.42187    1.26446
  1   350     -0.40291    1.17428
  1   351     -0.38898    1.10604
  1   352     -0.36452    0.98414


Fermi level: -0.36769

No gap

Forces in eV/Ang:
  0 Au    0.03275   -0.00965   -0.28199
  1 Pd    0.18000    0.09586    0.30217
  2 Au    0.17263   -0.28788   -0.30048
  3 Pd   -0.15958    0.07828    0.01685
  4 Pd    0.05502    0.19971   -0.20170
  5 Pd   -0.11538    0.22891   -0.34691
  6 Pd    0.01684    0.16357   -0.07259
  7 Au    0.07038    0.17428    0.10792
  8 Pd   -0.01230    0.13810    0.01692
  9 Pd   -0.18330    0.14631   -0.06503
 10 Pd   -0.04391    0.10926   -0.03046
 11 Au    0.37493    0.16888    0.15860
 12 Pd   -0.01917    0.03457   -0.03037
 13 Pd    0.13401   -0.10867    0.13194
 14 Au   -0.19110    0.18718    0.11836
 15 Pd   -0.08583    0.22801   -0.06253
 16 Pd    0.27073   -0.01091    0.13926
 17 Au    0.17473    0.13889    0.46272
 18 Pd    0.07144   -0.10321    0.22317
 19 Pd    0.12231    0.04113    0.12151
 20 Pd   -0.23200   -0.08458   -0.04829
 21 Pd   -0.00637    0.23446   -0.01272
 22 Au    0.01507    0.00671    0.04833
 23 Pd   -0.24571   -0.11337   -0.42424
 24 Pd   -0.13029   -0.12363    0.38739
 25 Au   -0.00193   -0.02398   -0.24418
 26 Pd    0.09625   -0.06858   -0.00260
 27 Pd    0.29151   -0.10123    0.14163
 28 Au   -0.24074    0.16182   -0.91984
 29 Pd   -0.24544   -0.18145   -0.34571
 30 Pd    0.08438   -0.12577    0.21078
 31 Pd   -0.12011   -0.20397    0.12539
 32 Pd   -0.07514   -0.20226    0.08583
 33 Pd    0.12978    0.04084    0.24454
 34 Au   -0.22466   -0.30807    0.22830
 35 Pd   -0.03105   -0.04179   -0.05708
 36 Pd    0.24743   -0.19694    0.05780
 37 Pd   -0.02096    0.00683   -0.04180
 38 Pd   -0.07089    0.14519    0.00563
 39 Pd   -0.28500   -0.06587    0.13041
 40 Pd    0.03006   -0.04534    0.40060
 41 Pd    0.01678   -0.33366    0.29717
 42 Pd   -0.02300   -0.04644    0.17600
 43 Pd    0.20798   -0.17674    0.16941
 44 Pd   -0.07048    0.06459   -0.20808
 45 Pd    0.04258   -0.01071   -0.30334
 46 Pd   -0.00411    0.18119   -0.55559

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.284161   -0.000965    9.971801    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094072    2.208231   10.030217    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.605370    4.002061   10.789339    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.776963    1.840032   10.821071    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286388    3.684379   11.618603    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474162    1.488655   11.604083    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975349    3.314325   12.450901    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.185517    1.116750   12.468952    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689284    2.945336   13.279238    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876997    0.747513   13.271044    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378902    2.576012   14.093887    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.625599    0.383329   14.112793    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074155    2.202102   14.913283    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294287   -0.010867   14.929514    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.773810    1.850922   15.747543    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579524    4.053651   15.729454    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512773    1.464672   16.569019    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.298359    3.678297   16.601365    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.185623    1.089002   17.396797    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985896    3.302081   17.386630    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.872127    0.724423   18.189037    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689877    2.954973   18.192594    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.589613    0.367112   19.018086    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358722    2.553749   18.970829    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858229    4.384927   10.038739    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666251    6.593537    9.975582    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188104    8.421281   10.819126    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.412444    6.219372   10.833550    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.847185    8.077881   11.546790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.051528    5.844908   11.604202    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.572476    7.682680   12.479238    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.756840    5.476216   12.470699    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.273372    7.308590   13.286130    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498678    5.134256   13.302001    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.951199    6.931569   14.119764    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175374    4.759552   14.091225    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.691187    6.576241   14.922099    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869162    4.397973   14.912140    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376204    6.244013   15.736270    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.149979    8.421552   15.748747    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.079078    5.858520   16.595153    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.872936    8.028332   16.584810    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.766551    5.491968   17.392080    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584835    7.677584   17.391421    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478651    5.136631   18.173058    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285144    7.327746   18.163532    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973254    6.980495   18.957694    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:07:36  -146.853155  -1.41
iter:   2 18:08:50  -198.679326  -0.98  -1.70
iter:   3 18:10:05  -140.941042  -1.62  -1.36
iter:   4 18:11:20  -135.506204  -2.09  -1.95
iter:   5 18:12:35  -134.938942  -2.82  -2.35
iter:   6 18:13:50  -134.716034  -2.93  -2.47
iter:   7 18:15:06  -134.746198c -3.58  -2.59
iter:   8 18:16:22  -134.660159c -3.64  -2.58
iter:   9 18:17:38  -134.609909c -3.92  -2.71
iter:  10 18:18:52  -134.606328c -4.16  -2.92
iter:  11 18:20:07  -134.601049c -4.61  -3.01
iter:  12 18:21:20  -134.599181c -4.89  -3.11
iter:  13 18:22:34  -134.600542c -4.62  -3.19
iter:  14 18:23:48  -134.605305c -4.94  -3.23
iter:  15 18:25:02  -134.598204c -5.08  -3.22
iter:  16 18:26:16  -134.597593c -5.55  -3.39
iter:  17 18:27:30  -134.597350c -5.53  -3.51
iter:  18 18:28:44  -134.596663c -5.66  -3.54
iter:  19 18:29:58  -134.596499c -5.84  -3.77
iter:  20 18:31:12  -134.597549c -5.73  -3.80
iter:  21 18:32:28  -134.596346c -6.25  -3.72
iter:  22 18:33:43  -134.596549c -6.46  -3.96
iter:  23 18:34:58  -134.596374c -6.58  -4.07c
iter:  24 18:36:13  -134.596510c -6.71  -4.16c
iter:  25 18:37:28  -134.596451c -7.12  -4.20c
iter:  26 18:38:43  -134.596565c -7.16  -4.30c
iter:  27 18:39:58  -134.596383c -7.02  -4.28c
iter:  28 18:41:13  -134.596526c -7.13  -4.32c
iter:  29 18:42:29  -134.596474c -7.62c -4.65c

Converged after 29 iterations.

Dipole moment: (-154.814488, 0.064051, 0.104673) |e|*Ang

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

Kinetic:       -233.025504
Potential:      +34.070418
External:        +0.000000
XC:             +69.002546
Entropy (-ST):   -2.572892
Local:           -3.357488
--------------------------
Free energy:   -135.882920
Extrapolated:  -134.596474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48590    1.49965
  0   350     -0.46938    1.43518
  0   351     -0.43017    1.26380
  0   352     -0.40168    1.12707

  1   349     -0.42739    1.25084
  1   350     -0.40644    1.15038
  1   351     -0.39888    1.11326
  1   352     -0.37330    0.98585


Fermi level: -0.37613

No gap

Forces in eV/Ang:
  0 Au    0.06183   -0.03835   -0.01067
  1 Pd    0.06716    0.01184    0.16886
  2 Au    0.07271    0.04585   -0.18357
  3 Pd   -0.07955    0.07817    0.00362
  4 Pd   -0.00431    0.05168   -0.12415
  5 Pd    0.01267   -0.02832   -0.17103
  6 Pd   -0.03866    0.08821    0.10744
  7 Au   -0.14376   -0.00630   -0.03225
  8 Pd    0.02566    0.01690    0.00791
  9 Pd    0.12752   -0.08855    0.06717
 10 Pd    0.03468    0.11475    0.05105
 11 Au   -0.10698   -0.11441   -0.03875
 12 Pd   -0.09239    0.08397    0.08716
 13 Pd    0.08010    0.02144    0.07702
 14 Au    0.06080   -0.10738    0.02954
 15 Pd    0.03507   -0.00954    0.01148
 16 Pd    0.05682   -0.01316    0.00281
 17 Au    0.15385    0.11179    0.11824
 18 Pd    0.04440    0.00247    0.14764
 19 Pd    0.05109    0.02141    0.12814
 20 Pd   -0.06812    0.02454   -0.02033
 21 Pd   -0.01938    0.07563   -0.01830
 22 Au   -0.03872    0.03795    0.00495
 23 Pd   -0.19159   -0.07829   -0.15752
 24 Pd   -0.01670   -0.01940    0.20669
 25 Au    0.10722   -0.12172   -0.00030
 26 Pd   -0.10885   -0.03779   -0.00553
 27 Pd   -0.00239   -0.00416    0.04016
 28 Au   -0.00401   -0.01343   -0.24542
 29 Pd   -0.03623    0.00637   -0.16928
 30 Pd   -0.08587   -0.00023   -0.07531
 31 Pd   -0.00770    0.10619   -0.04138
 32 Pd    0.02238   -0.01819    0.01320
 33 Pd    0.02418   -0.06107   -0.01734
 34 Au    0.06575    0.16108   -0.08896
 35 Pd   -0.04816   -0.10100    0.08508
 36 Pd   -0.04195    0.00729    0.03123
 37 Pd   -0.07144   -0.00376    0.06190
 38 Pd    0.07295   -0.05519    0.00779
 39 Pd    0.00725    0.01150   -0.03523
 40 Pd   -0.03794   -0.15294    0.15634
 41 Pd    0.08962   -0.01123   -0.07912
 42 Pd    0.01267   -0.05419    0.11138
 43 Pd    0.04640   -0.05372    0.15446
 44 Pd   -0.05404    0.04842   -0.09311
 45 Pd   -0.00976   -0.05298   -0.09724
 46 Pd   -0.02128    0.11440   -0.18839

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.292405   -0.005843    9.964312    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106198    2.211777   10.057402    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.618009    4.001320   10.760401    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.763777    1.851264   10.821881    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287072    3.695054   11.599066    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473170    1.490234   11.575652    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971014    3.328651   12.462383    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.169566    1.119809   12.467396    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692136    2.950425   13.280573    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888492    0.739948   13.277790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382159    2.592376   14.099431    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.620812    0.373113   14.111560    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062489    2.213080   14.923223    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306978   -0.010644   14.941784    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.777014    1.841964   15.753736    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581907    4.057496   15.729478    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525631    1.462831   16.572419    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.320918    3.694951   16.625914    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192594    1.087036   17.419664    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994799    3.305590   17.404893    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.858743    0.725553   18.185503    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687378    2.969325   18.190088    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.585232    0.371878   19.019749    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.330011    2.541732   18.942344    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.853335    4.379852   10.072398    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.679258    6.578198    9.970185    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176970    8.415176   10.818396    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.418554    6.216643   10.841547    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.841411    8.079799   11.496727    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.041730    5.841699   11.576011    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.563878    7.679891   12.474701    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.753266    5.484660   12.468416    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274447    7.301936   13.289621    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.504470    5.127720   13.305260    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.954268    6.944408   14.113949    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168832    4.746343   14.100325    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.691514    6.572805   14.927169    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860008    4.397666   14.918755    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383526    6.240484   15.737342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.144604    8.421505   15.747323    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.075121    5.838912   16.622975    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884210    8.019640   16.581706    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.767587    5.484354   17.409498    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.595049    7.667165   17.413937    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470528    5.143942   18.157157    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284891    7.321064   18.145038    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.970573    6.998395   18.922570    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:44:19  -137.771381  -1.94
iter:   2 18:45:34  -158.606427  -1.53  -2.00
iter:   3 18:46:49  -136.694321  -2.11  -1.61
iter:   4 18:48:05  -134.849070  -2.62  -2.20
iter:   5 18:49:20  -134.730642  -3.35  -2.68
iter:   6 18:50:36  -134.711935c -3.65  -2.84
iter:   7 18:51:52  -134.701423c -4.36  -2.96
iter:   8 18:53:09  -134.690971c -4.46  -3.00
iter:   9 18:54:23  -134.689594c -4.55  -3.18
iter:  10 18:55:39  -134.688329c -5.03  -3.30
iter:  11 18:56:53  -134.687258c -5.22  -3.39
iter:  12 18:58:08  -134.687070c -5.13  -3.49
iter:  13 18:59:23  -134.687176c -5.52  -3.70
iter:  14 19:00:37  -134.687469c -5.79  -3.68
iter:  15 19:01:52  -134.687018c -6.08  -3.85
iter:  16 19:03:07  -134.687031c -6.05  -3.86
iter:  17 19:04:22  -134.686867c -6.16  -4.01c
iter:  18 19:05:39  -134.686633c -6.24  -4.08c
iter:  19 19:06:56  -134.686635c -6.88  -4.28c
iter:  20 19:08:12  -134.686558c -6.88  -4.34c
iter:  21 19:09:28  -134.686663c -7.17  -4.34c
iter:  22 19:10:44  -134.686632c -7.14  -4.56c
iter:  23 19:12:03  -134.686649c -7.55c -4.63c

Converged after 23 iterations.

Dipole moment: (-154.749926, 0.025027, 0.103881) |e|*Ang

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

Kinetic:       -233.889488
Potential:      +34.652765
External:        +0.000000
XC:             +69.185902
Entropy (-ST):   -2.559108
Local:           -3.356275
--------------------------
Free energy:   -135.966203
Extrapolated:  -134.686649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49119    1.48988
  0   350     -0.47629    1.43120
  0   351     -0.43544    1.25161
  0   352     -0.40908    1.12469

  1   349     -0.42993    1.22566
  1   350     -0.41218    1.13992
  1   351     -0.40611    1.11003
  1   352     -0.38073    0.98361


Fermi level: -0.38401

No gap

Forces in eV/Ang:
  0 Au    0.03100   -0.04236    0.00075
  1 Pd   -0.00169   -0.01138    0.06063
  2 Au    0.01729    0.01796   -0.07156
  3 Pd    0.01061    0.02022    0.05019
  4 Pd   -0.01894   -0.02313   -0.05066
  5 Pd   -0.01766   -0.03818   -0.04506
  6 Pd   -0.04873   -0.02345    0.20730
  7 Au   -0.05276   -0.02546    0.07015
  8 Pd    0.03389   -0.00261   -0.03066
  9 Pd    0.00473   -0.00916   -0.01264
 10 Pd   -0.03410   -0.04626    0.02890
 11 Au    0.03465    0.00450   -0.10995
 12 Pd    0.00622   -0.01730    0.06824
 13 Pd   -0.04003    0.02486    0.01092
 14 Au    0.04688   -0.03719   -0.00344
 15 Pd    0.02776   -0.07141    0.00249
 16 Pd    0.01540   -0.02734   -0.12721
 17 Au    0.01559   -0.03179    0.06490
 18 Pd    0.00490    0.03504    0.07958
 19 Pd    0.05949   -0.03935    0.10226
 20 Pd    0.01371    0.04705   -0.00179
 21 Pd   -0.04039   -0.01369   -0.01021
 22 Au   -0.08533    0.01381   -0.01988
 23 Pd   -0.10038   -0.00288    0.00704
 24 Pd    0.02632    0.02348    0.04887
 25 Au    0.09561   -0.07923   -0.00914
 26 Pd   -0.07555    0.00822    0.02735
 27 Pd   -0.06849    0.02987   -0.00965
 28 Au    0.02314   -0.01248   -0.12330
 29 Pd    0.01694    0.06920   -0.01605
 30 Pd   -0.06287    0.03060   -0.04205
 31 Pd    0.03096    0.09599    0.00851
 32 Pd    0.01528    0.01789   -0.00216
 33 Pd   -0.04803   -0.01019   -0.07410
 34 Au   -0.00723   -0.02075   -0.07750
 35 Pd    0.03883    0.06684    0.01987
 36 Pd   -0.01463    0.01595    0.02349
 37 Pd   -0.02031    0.02363    0.06386
 38 Pd    0.02715   -0.04702   -0.05922
 39 Pd    0.09241    0.00322   -0.04870
 40 Pd    0.05906   -0.01998   -0.06244
 41 Pd    0.07121    0.02925   -0.12205
 42 Pd    0.00442   -0.00175    0.03877
 43 Pd   -0.02967    0.02980    0.07326
 44 Pd   -0.02022   -0.00169    0.00165
 45 Pd   -0.01197   -0.03176    0.01122
 46 Pd   -0.02112    0.07961    0.00870

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.299118   -0.012815    9.959888    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.111072    2.212155   10.075771    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.625411    4.001084   10.740119    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.759892    1.857860   10.828692    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285292    3.696903   11.585080    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469681    1.487658   11.558545    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963602    3.331266   12.491814    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.158579    1.118869   12.476787    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697237    2.952731   13.277181    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891077    0.737679   13.277674    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378414    2.592244   14.104556    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.626831    0.371979   14.098376    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059628    2.214440   14.934709    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306740   -0.008266   14.947932    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.782446    1.836013   15.756109    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585491    4.051335   15.729301    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.533647    1.458687   16.558259    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.331100    3.696999   16.645329    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195892    1.090105   17.438529    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006082    3.301932   17.424463    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.854612    0.731242   18.183823    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681400    2.973769   18.187924    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.573102    0.375133   19.018091    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.306544    2.536840   18.931275    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854190    4.380341   10.091890    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.695402    6.563243    9.965427    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.164718    8.413843   10.821660    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.413958    6.218836   10.843853    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.840705    8.080078   11.458484    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.038983    5.848143   11.562702    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553917    7.681962   12.469645    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755194    5.497857   12.469830    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.276123    7.300601   13.291084    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501100    5.124780   13.298711    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.952456    6.943128   14.104108    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.171592    4.750604   14.105146    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.691728    6.572231   14.932167    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.854487    4.400657   14.928589    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388635    6.234567   15.730120    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.152537    8.421374   15.741704    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.081742    5.830096   16.626556    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.896858    8.018091   16.567524    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768280    5.481468   17.421116    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.595989    7.666431   17.431454    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.464929    5.146442   18.150917    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.283624    7.314899   18.138479    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.967028    7.015433   18.908661    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:13:55  -135.155851  -2.36
iter:   2 19:15:12  -138.710452  -2.42  -2.41
iter:   3 19:16:30  -134.913895  -2.79  -1.98
iter:   4 19:17:47  -134.739290  -3.59  -2.66
iter:   5 19:19:05  -134.738061c -4.14  -3.12
iter:   6 19:20:24  -134.730563c -4.52  -3.12
iter:   7 19:21:41  -134.729747c -4.78  -3.31
iter:   8 19:22:58  -134.728533c -5.04  -3.39
iter:   9 19:24:16  -134.728129c -5.23  -3.54
iter:  10 19:25:34  -134.728882c -5.40  -3.59
iter:  11 19:26:51  -134.727718c -5.71  -3.67
iter:  12 19:28:09  -134.727630c -5.94  -3.77
iter:  13 19:29:27  -134.727736c -6.13  -3.88
iter:  14 19:30:44  -134.727568c -6.35  -4.04c
iter:  15 19:32:02  -134.727512c -6.37  -4.13c
iter:  16 19:33:19  -134.727609c -6.64  -4.30c
iter:  17 19:34:39  -134.727394c -6.87  -4.22c
iter:  18 19:35:57  -134.727437c -7.26  -4.38c
iter:  19 19:37:16  -134.727441c -7.32  -4.45c
iter:  20 19:38:35  -134.727409c -7.31  -4.53c
iter:  21 19:39:54  -134.727426c -7.65c -4.67c

Converged after 21 iterations.

Dipole moment: (-154.612022, 0.267944, 0.102590) |e|*Ang

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

Kinetic:       -234.839771
Potential:      +35.396329
External:        +0.000000
XC:             +69.330924
Entropy (-ST):   -2.548669
Local:           -3.340572
--------------------------
Free energy:   -136.001760
Extrapolated:  -134.727426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49665    1.48531
  0   350     -0.48164    1.42586
  0   351     -0.44131    1.24791
  0   352     -0.41504    1.12123

  1   349     -0.43335    1.21020
  1   350     -0.41902    1.14080
  1   351     -0.41240    1.10819
  1   352     -0.38713    0.98227


Fermi level: -0.39067

No gap

Forces in eV/Ang:
  0 Au    0.00214   -0.00242    0.00907
  1 Pd   -0.02100   -0.00355    0.04744
  2 Au   -0.00368   -0.03586   -0.01046
  3 Pd    0.01653    0.00133    0.05288
  4 Pd    0.00294   -0.02943    0.02331
  5 Pd    0.00049   -0.01670   -0.01962
  6 Pd   -0.01812   -0.01557    0.09396
  7 Au   -0.02243   -0.01457    0.05224
  8 Pd   -0.00717    0.01306   -0.02829
  9 Pd    0.00068    0.00273   -0.03031
 10 Pd    0.02007    0.00279   -0.01616
 11 Au   -0.02803   -0.00304   -0.12079
 12 Pd    0.01931   -0.03366    0.08688
 13 Pd   -0.00482   -0.03474    0.02177
 14 Au    0.02938    0.00537   -0.05443
 15 Pd    0.01348   -0.03604   -0.00535
 16 Pd   -0.01270   -0.02266   -0.05050
 17 Au   -0.00228   -0.04039    0.00203
 18 Pd   -0.00762    0.00028    0.02428
 19 Pd    0.00735   -0.02573    0.05459
 20 Pd    0.02430    0.01358   -0.00284
 21 Pd   -0.01549   -0.04243    0.00111
 22 Au   -0.06826    0.01798   -0.05070
 23 Pd   -0.05341    0.01472    0.07005
 24 Pd    0.00845    0.01059    0.03142
 25 Au    0.04106   -0.02469   -0.03241
 26 Pd   -0.01187    0.03287    0.03396
 27 Pd   -0.02313    0.01090   -0.01468
 28 Au    0.00541   -0.01069   -0.05695
 29 Pd    0.01627    0.02987    0.03149
 30 Pd   -0.00403    0.02536   -0.02268
 31 Pd    0.01086    0.01342    0.01791
 32 Pd   -0.03537    0.03127   -0.01278
 33 Pd   -0.02707    0.00463   -0.05122
 34 Au    0.02960    0.00493   -0.07331
 35 Pd   -0.02700    0.02394   -0.00520
 36 Pd    0.01619    0.00121    0.01369
 37 Pd    0.05649   -0.00398    0.06169
 38 Pd   -0.00604   -0.01665   -0.02564
 39 Pd    0.04935   -0.01203   -0.00030
 40 Pd    0.05519    0.04144   -0.07815
 41 Pd    0.02552    0.02364   -0.08380
 42 Pd    0.00238    0.03253    0.00521
 43 Pd   -0.02220    0.04581    0.01548
 44 Pd   -0.00052   -0.01188    0.02353
 45 Pd    0.00016   -0.00687    0.00443
 46 Pd   -0.02724    0.03462    0.04453

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.303228   -0.016495    9.957799    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.111887    2.212531   10.094762    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.629902    3.994521   10.725931    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.758638    1.862372   10.839583    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285352    3.695135   11.580129    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468023    1.484973   11.544040    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957469    3.332388   12.518721    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.148872    1.117186   12.488412    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698377    2.956745   13.271782    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893356    0.736537   13.273747    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380543    2.595382   14.104658    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.624958    0.370015   14.074991    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059788    2.211434   14.953845    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.308169   -0.013070   14.955766    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.788969    1.833839   15.749744    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589024    4.044666   15.728237    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.537257    1.453339   16.546110    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.338318    3.694330   16.657668    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197148    1.090695   17.453232    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.013012    3.297226   17.443180    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.854254    0.735374   18.182107    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676412    2.971569   18.186896    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.557424    0.379856   19.009967    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.284685    2.535238   18.932725    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854732    4.381073   10.109999    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.709637    6.551571    9.957171    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156985    8.417374   10.828025    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.410383    6.220651   10.843991    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.839773    8.079240   11.425651    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.038380    5.854175   11.557585    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548592    7.685910   12.464157    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.756728    5.505479   12.473133    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.271184    7.303439   13.290383    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496873    5.123558   13.289491    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.956258    6.944520   14.088841    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167327    4.753793   14.107307    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.695047    6.571162   14.937040    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.859840    4.401101   14.942668    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390466    6.229677   15.723666    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161543    8.419267   15.739746    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092244    5.830268   16.620947    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907188    8.019002   16.549631    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768996    5.484215   17.429259    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.594969    7.671258   17.444095    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.461395    5.146777   18.149356    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.283263    7.310547   18.133179    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.961077    7.030223   18.903747    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:41:47  -134.859475  -2.46
iter:   2 19:43:05  -134.833177  -3.19  -2.73
iter:   3 19:44:23  -134.982924c -3.53  -2.78
iter:   4 19:45:41  -134.757950c -3.95  -2.56
iter:   5 19:46:58  -134.754615c -4.55  -3.18
iter:   6 19:48:16  -134.752329c -4.62  -3.27
iter:   7 19:49:34  -134.751450c -4.90  -3.40
iter:   8 19:50:50  -134.750991c -5.22  -3.53
iter:   9 19:52:07  -134.752473c -5.36  -3.65
iter:  10 19:53:24  -134.751177c -5.53  -3.62
iter:  11 19:54:40  -134.750690c -5.85  -3.64
iter:  12 19:55:57  -134.750600c -6.11  -3.89
iter:  13 19:57:13  -134.750532c -6.35  -3.96
iter:  14 19:58:30  -134.750447c -6.31  -4.06c
iter:  15 19:59:48  -134.750597c -6.48  -4.21c
iter:  16 20:01:05  -134.750378c -6.86  -4.28c
iter:  17 20:02:20  -134.750438c -7.07  -4.31c
iter:  18 20:03:38  -134.750409c -7.22  -4.45c
iter:  19 20:04:55  -134.750413c -7.24  -4.52c
iter:  20 20:06:12  -134.750414c -7.51c -4.64c

Converged after 20 iterations.

Dipole moment: (-154.295106, 0.763976, 0.102928) |e|*Ang

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

Kinetic:       -234.961037
Potential:      +35.447150
External:        +0.000000
XC:             +69.373587
Entropy (-ST):   -2.542342
Local:           -3.338944
--------------------------
Free energy:   -136.021585
Extrapolated:  -134.750414

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50091    1.48292
  0   350     -0.48477    1.41867
  0   351     -0.44752    1.25416
  0   352     -0.41976    1.12045

  1   349     -0.43616    1.20029
  1   350     -0.42432    1.14284
  1   351     -0.41777    1.11064
  1   352     -0.39280    0.98624


Fermi level: -0.39555

No gap

Forces in eV/Ang:
  0 Au   -0.01165    0.01732    0.00594
  1 Pd   -0.01992    0.00572    0.03501
  2 Au   -0.00693   -0.02524    0.01508
  3 Pd    0.00487    0.00098    0.02481
  4 Pd    0.00417   -0.00476    0.04524
  5 Pd    0.01575   -0.00911   -0.00886
  6 Pd   -0.00526   -0.00176    0.04129
  7 Au    0.01024    0.00209    0.04254
  8 Pd    0.00043    0.01943   -0.01846
  9 Pd   -0.02836    0.00782   -0.01508
 10 Pd    0.00739   -0.00830   -0.01415
 11 Au    0.00666    0.02444   -0.06456
 12 Pd    0.02130   -0.02711    0.06199
 13 Pd   -0.01862   -0.02892    0.01444
 14 Au    0.00877    0.00865   -0.03629
 15 Pd    0.02627   -0.00501    0.00309
 16 Pd   -0.01077   -0.00338   -0.02024
 17 Au   -0.02053   -0.01259   -0.00298
 18 Pd   -0.02537   -0.01072    0.01103
 19 Pd   -0.01645    0.00482    0.01752
 20 Pd    0.00910    0.00146   -0.02401
 21 Pd   -0.01295   -0.01876   -0.01383
 22 Au   -0.03263    0.00534   -0.04262
 23 Pd   -0.01090    0.01892    0.05112
 24 Pd    0.00339    0.00047    0.02080
 25 Au   -0.00052   -0.00254   -0.02857
 26 Pd    0.00585    0.02847    0.02360
 27 Pd    0.01131   -0.01413   -0.01356
 28 Au    0.02201   -0.02612   -0.03024
 29 Pd   -0.00591   -0.00205    0.05021
 30 Pd    0.00889   -0.00869   -0.02508
 31 Pd    0.01883   -0.02208   -0.00035
 32 Pd   -0.02189    0.01308    0.00005
 33 Pd   -0.01871    0.01278   -0.03178
 34 Au    0.00089   -0.01939   -0.04067
 35 Pd   -0.00458    0.01382    0.00663
 36 Pd    0.02955    0.00143   -0.01024
 37 Pd    0.03557    0.00898    0.03534
 38 Pd   -0.00955   -0.01728    0.01674
 39 Pd    0.02203   -0.01922    0.00313
 40 Pd    0.02739    0.03907   -0.06375
 41 Pd   -0.00642    0.01320   -0.03547
 42 Pd    0.00476    0.03422    0.00366
 43 Pd   -0.00843    0.02340   -0.00528
 44 Pd    0.00937   -0.01329    0.01130
 45 Pd    0.00481   -0.00282   -0.00529
 46 Pd   -0.02299   -0.00302    0.01852

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.304568   -0.016525    9.956999    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110384    2.213873   10.112823    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.632484    3.988013   10.717722    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.757484    1.866169   10.849132    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285754    3.694579   11.582235    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469525    1.481809   11.532293    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952608    3.333878   12.542022    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.143732    1.116777   12.501433    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700023    2.962194   13.266099    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890925    0.736289   13.270284    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382226    2.596233   14.103662    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.625670    0.372269   14.052630    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062096    2.206734   14.974398    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306295   -0.019218   14.963031    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.794337    1.832533   15.741948    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595746    4.040250   15.728411    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.538869    1.449901   16.535692    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.340852    3.692667   16.666571    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194330    1.089607   17.465457    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015348    3.295861   17.457899    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.854179    0.738368   18.176859    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671091    2.969170   18.183590    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.543494    0.383466   18.999448    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.268571    2.536205   18.938317    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.855443    4.381271   10.125903    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.718741    6.542964    9.948246    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.151942    8.422918   10.834953    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.410281    6.219220   10.842589    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.842893    8.074479   11.398662    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.036193    5.857195   11.560106    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.545581    7.686202   12.456334    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760724    5.507804   12.474233    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.266083    7.306214   13.290559    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491795    5.124208   13.279427    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.957999    6.942846   14.073745    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.164991    4.757140   14.110870    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.701094    6.570873   14.938324    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866232    4.403303   14.956255    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.391079    6.223408   15.722899    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169999    8.415255   15.738281    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.101675    5.833968   16.610287    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.913050    8.021041   16.533791    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770305    5.490028   17.436125    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.593857    7.676325   17.452566    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.460134    5.145568   18.148610    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.283653    7.306841   18.128069    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.954104    7.039425   18.900546    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:08:04  -134.795815  -2.58
iter:   2 20:09:21  -134.783892  -3.47  -2.94
iter:   3 20:10:37  -134.850950c -3.85  -3.03
iter:   4 20:11:55  -134.764258c -4.20  -2.72
iter:   5 20:13:12  -134.761122c -4.71  -3.26
iter:   6 20:14:29  -134.760249c -4.80  -3.37
iter:   7 20:15:46  -134.759488c -5.08  -3.51
iter:   8 20:17:03  -134.759392c -5.38  -3.63
iter:   9 20:18:20  -134.759509c -5.54  -3.74
iter:  10 20:19:37  -134.760842c -5.58  -3.69
iter:  11 20:20:54  -134.758997c -5.94  -3.65
iter:  12 20:22:11  -134.759049c -6.24  -3.98
iter:  13 20:23:27  -134.758929c -6.40  -4.04c
iter:  14 20:24:43  -134.758937c -6.52  -4.16c
iter:  15 20:25:59  -134.758838c -6.72  -4.32c
iter:  16 20:27:17  -134.758985c -6.88  -4.36c
iter:  17 20:28:33  -134.758825c -7.21  -4.37c
iter:  18 20:29:49  -134.758862c -7.40  -4.53c
iter:  19 20:31:07  -134.758859c -7.44c -4.62c

Converged after 19 iterations.

Dipole moment: (-154.157334, 1.039599, 0.103824) |e|*Ang

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

Kinetic:       -234.692649
Potential:      +35.203600
External:        +0.000000
XC:             +69.334597
Entropy (-ST):   -2.537950
Local:           -3.335434
--------------------------
Free energy:   -136.027834
Extrapolated:  -134.758859

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50373    1.48220
  0   350     -0.48645    1.41320
  0   351     -0.45244    1.26307
  0   352     -0.42284    1.12084

  1   349     -0.43847    1.19694
  1   350     -0.42778    1.14507
  1   351     -0.42128    1.11314
  1   352     -0.39685    0.99145


Fermi level: -0.39856

No gap

Forces in eV/Ang:
  0 Au   -0.00937    0.02012    0.00616
  1 Pd   -0.01585    0.01409    0.01590
  2 Au    0.00188   -0.00643    0.01543
  3 Pd    0.00139   -0.01939    0.00277
  4 Pd    0.00009    0.00535    0.05598
  5 Pd    0.02144    0.00466    0.00238
  6 Pd    0.01299    0.00457   -0.00846
  7 Au    0.01647    0.00558    0.02486
  8 Pd   -0.00000    0.00763    0.01039
  9 Pd   -0.01250    0.00324    0.00846
 10 Pd    0.00851    0.00627   -0.00302
 11 Au   -0.00006    0.00891   -0.00830
 12 Pd    0.00212   -0.00886    0.01926
 13 Pd   -0.00589   -0.01763    0.00126
 14 Au   -0.00181    0.01988   -0.02187
 15 Pd    0.00843    0.01909   -0.00545
 16 Pd   -0.00849    0.01755    0.02167
 17 Au   -0.00935    0.00028   -0.00481
 18 Pd   -0.02932   -0.01436   -0.00284
 19 Pd   -0.03045    0.02967   -0.02312
 20 Pd   -0.01686   -0.00860   -0.03551
 21 Pd   -0.00215    0.01116   -0.02564
 22 Au    0.00872   -0.00313   -0.02462
 23 Pd    0.01837    0.01000    0.01788
 24 Pd   -0.01034   -0.00492    0.00362
 25 Au   -0.01496    0.00358   -0.02713
 26 Pd    0.02459    0.00519    0.00977
 27 Pd    0.02432   -0.01148   -0.01919
 28 Au    0.00092   -0.01321    0.00186
 29 Pd   -0.00798   -0.02075    0.04327
 30 Pd    0.02706   -0.02158   -0.01562
 31 Pd    0.00722   -0.03571   -0.00436
 32 Pd   -0.01821   -0.01046    0.01854
 33 Pd    0.01538    0.01051    0.01685
 34 Au    0.01432    0.00108   -0.00776
 35 Pd   -0.00683   -0.01414    0.02107
 36 Pd    0.00939    0.00565   -0.02554
 37 Pd    0.02725    0.00797   -0.00074
 38 Pd   -0.00731    0.00275    0.02263
 39 Pd   -0.02359   -0.01721   -0.00287
 40 Pd   -0.00930    0.02082   -0.02441
 41 Pd   -0.01788   -0.00448   -0.00574
 42 Pd    0.00914    0.02360   -0.00370
 43 Pd    0.00092   -0.00653   -0.01682
 44 Pd    0.00495   -0.00138    0.01920
 45 Pd    0.00257    0.00229   -0.00286
 46 Pd   -0.01378   -0.03270   -0.01017

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.303532   -0.014341    9.958127    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108011    2.215277   10.115516    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.632457    3.987101   10.719440    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.758042    1.864209   10.850486    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285675    3.694541   11.589029    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472118    1.481527   11.532337    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953440    3.333927   12.543869    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.145123    1.116975   12.505495    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700238    2.963284   13.266467    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889290    0.736566   13.270727    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383194    2.596329   14.103214    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.625463    0.373513   14.048977    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062890    2.204953   14.978584    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304874   -0.021535   14.963494    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.794991    1.834359   15.738504    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597512    4.041265   15.727961    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.537506    1.451405   16.536335    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.339371    3.691904   16.665944    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190652    1.088226   17.465792    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012106    3.298660   17.456632    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.853040    0.737963   18.172659    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670268    2.969427   18.180559    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.542848    0.383417   18.995571    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.269620    2.537806   18.942059    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854778    4.381101   10.126772    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.717996    6.542662    9.944869    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.153975    8.424320   10.836801    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.412187    6.218085   10.840009    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.843880    8.072246   11.398154    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.035689    5.855767   11.566081    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548073    7.684214   12.453554    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.762252    5.504533   12.473763    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.263743    7.305864   13.292345    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492452    5.125474   13.279556    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.959876    6.942819   14.070984    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.164336    4.756516   14.113405    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.702379    6.571828   14.935586    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869967    4.404453   14.957657    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390356    6.222791   15.725105    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169118    8.413093   15.737570    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.101860    5.837044   16.605225    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.911620    8.021509   16.530930    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771432    5.493392   17.435909    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.593259    7.676712   17.451076    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.460780    5.145022   18.151201    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.283894    7.306788   18.128080    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.951922    7.036422   18.900708    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:32:59  -134.786299  -3.57
iter:   2 20:34:16  -134.791567  -3.88  -3.02
iter:   3 20:35:33  -134.811514c -4.29  -3.05
iter:   4 20:36:50  -134.761390c -4.77  -2.90
iter:   5 20:38:07  -134.761300c -5.56  -3.69
iter:   6 20:39:25  -134.761295c -5.77  -3.80
iter:   7 20:40:42  -134.761362c -5.94  -3.93
iter:   8 20:42:00  -134.761432c -6.21  -4.08c
iter:   9 20:43:17  -134.761640c -6.53  -4.19c
iter:  10 20:44:34  -134.761235c -6.65  -4.11c
iter:  11 20:45:52  -134.761326c -6.88  -4.24c
iter:  12 20:47:09  -134.761265c -7.14  -4.42c
iter:  13 20:48:27  -134.761247c -7.39  -4.53c
iter:  14 20:49:44  -134.761254c -7.47c -4.63c

Converged after 14 iterations.

Dipole moment: (-154.238657, 0.985298, 0.105022) |e|*Ang

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

Kinetic:       -234.323457
Potential:      +34.895159
External:        +0.000000
XC:             +69.277896
Entropy (-ST):   -2.538843
Local:           -3.341430
--------------------------
Free energy:   -136.030676
Extrapolated:  -134.761254

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50322    1.48313
  0   350     -0.48622    1.41532
  0   351     -0.45223    1.26556
  0   352     -0.42258    1.12324

  1   349     -0.43825    1.19947
  1   350     -0.42729    1.14633
  1   351     -0.42063    1.11362
  1   352     -0.39657    0.99379


Fermi level: -0.39781

No gap

Forces in eV/Ang:
  0 Au    0.00404    0.01154    0.00549
  1 Pd   -0.00596    0.00789    0.01357
  2 Au    0.00259    0.00362    0.00393
  3 Pd   -0.00313   -0.01065   -0.00702
  4 Pd    0.00004    0.00639    0.02822
  5 Pd    0.00951    0.00796    0.00049
  6 Pd    0.01202   -0.00034   -0.01993
  7 Au    0.01501   -0.00198    0.00312
  8 Pd    0.00484   -0.00297    0.00497
  9 Pd   -0.00211   -0.00334    0.01194
 10 Pd    0.00028   -0.00075    0.01319
 11 Au    0.00864   -0.00061    0.00734
 12 Pd   -0.00489    0.00520   -0.00245
 13 Pd   -0.01099    0.00511   -0.00015
 14 Au   -0.00828    0.00589   -0.00100
 15 Pd    0.00266    0.02133    0.00024
 16 Pd   -0.00324    0.01291    0.01325
 17 Au   -0.00552    0.00609    0.00559
 18 Pd   -0.01089   -0.00580   -0.00314
 19 Pd   -0.00822    0.01848   -0.02208
 20 Pd   -0.01419   -0.00250   -0.02919
 21 Pd   -0.00358    0.01495   -0.01842
 22 Au    0.00196   -0.00405   -0.01742
 23 Pd    0.01347    0.00315    0.00238
 24 Pd   -0.00976   -0.00689    0.00004
 25 Au   -0.00751   -0.00139   -0.01767
 26 Pd    0.00642   -0.00648    0.00135
 27 Pd    0.01513   -0.00093   -0.01846
 28 Au    0.00213   -0.00931    0.00035
 29 Pd   -0.00722   -0.01472    0.01839
 30 Pd    0.01315   -0.01235   -0.01075
 31 Pd    0.00549   -0.01688   -0.01336
 32 Pd    0.00395   -0.01404    0.00330
 33 Pd    0.01539    0.00505    0.01891
 34 Au    0.00732    0.00537    0.00195
 35 Pd    0.01074   -0.01271    0.02155
 36 Pd   -0.00578    0.00855   -0.01743
 37 Pd   -0.00039    0.00888   -0.01050
 38 Pd   -0.00593    0.00219    0.02172
 39 Pd   -0.01910   -0.00023   -0.00526
 40 Pd   -0.01297   -0.00044   -0.00236
 41 Pd   -0.01337   -0.00292    0.00453
 42 Pd    0.00505    0.00352   -0.00581
 43 Pd    0.00411   -0.01721   -0.01716
 44 Pd   -0.00199    0.00323    0.01377
 45 Pd   -0.00255    0.00459    0.00499
 46 Pd   -0.00391   -0.01994   -0.01881

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.003    34.003   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    147.343   147.343   1.2% |
Hamiltonian:                                22.753     0.106   0.0% |
 Atomic:                                     2.931     1.445   0.0% |
  XC Correction:                             1.486     1.486   0.0% |
 Calculate atomic Hamiltonians:             13.005    13.005   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 6.652     6.652   0.1% |
LCAO initialization:                       121.171     0.489   0.0% |
 LCAO eigensolver:                           8.415     0.001   0.0% |
  Calculate projections:                     0.058     0.058   0.0% |
  DenseAtomicCorrection:                     0.050     0.050   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.565     0.565   0.0% |
  Potential matrix:                          7.704     7.704   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                             110.522   110.522   0.9% |
 Set positions (LCAO WFS):                   1.744     0.391   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.937     0.937   0.0% |
  ST tci:                                    0.333     0.333   0.0% |
  mktci:                                     0.081     0.081   0.0% |
PWDescriptor:                                0.798     0.798   0.0% |
Redistribute:                                0.046     0.046   0.0% |
SCF-cycle:                               12125.153   485.654   3.9% |-|
 Davidson:                               10212.394  2029.037  16.2% |-----|
  Apply H:                                 990.811   975.286   7.8% |--|
   HMM T:                                   15.524    15.524   0.1% |
  Subspace diag:                          1729.362     0.044   0.0% |
   calc_h_matrix:                         1244.937   286.173   2.3% ||
    Apply H:                               958.764   942.891   7.5% |--|
     HMM T:                                 15.873    15.873   0.1% |
   diagonalize:                             38.134    38.134   0.3% |
   rotate_psi:                             446.246   446.246   3.6% ||
  calc. matrices:                         3753.413  1799.988  14.4% |-----|
   Apply H:                               1953.426  1922.429  15.4% |-----|
    HMM T:                                  30.997    30.997   0.2% |
  diagonalize:                             838.592   838.592   6.7% |--|
  rotate_psi:                              871.179   871.179   7.0% |--|
 Density:                                  877.813     0.009   0.0% |
  Atomic density matrices:                   2.422     2.422   0.0% |
  Mix:                                     344.785   344.785   2.8% ||
  Multipole moments:                         0.167     0.167   0.0% |
  Pseudo density:                          530.430   530.422   4.2% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              510.763     2.551   0.0% |
  Atomic:                                   73.262    40.467   0.3% |
   XC Correction:                           32.795    32.795   0.3% |
  Calculate atomic Hamiltonians:           285.143   285.143   2.3% ||
  Communicate:                               0.190     0.190   0.0% |
  Poisson:                                   1.280     1.280   0.0% |
  XC 3D grid:                              148.337   148.337   1.2% |
 Orthonormalize:                            38.529     0.003   0.0% |
  calc_s_matrix:                             6.260     6.260   0.1% |
  inverse-cholesky:                          0.587     0.587   0.0% |
  projections:                              21.707    21.707   0.2% |
  rotate_psi_s:                              9.971     9.971   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      61.163    61.163   0.5% |
-------------------------------------------------------------------
Total:                                             12512.432 100.0%

Memory usage: 1.30 GiB
Date: Wed Mar 22 20:50:05 2023
