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

User:   lacmarco@node431.cluster
Date:   Wed Mar 22 14:18:43 2023
Arch:   x86_64
Pid:    27167
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -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: 224.59 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    Au                 
                                        Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Au             Pd          
                PPd            PPd                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Au     Pd      Pd     Au             
              Pd      Au     Pd                   
        Pd             Pd             Au          
                APd    Pd       Pd                
          Au                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 Pd     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 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 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 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    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 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 14:22:37  -175.497899
iter:   2 14:24:07  -164.958466  -1.25  -1.20
iter:   3 14:25:37  -168.809768  -1.54  -1.26
iter:   4 14:27:07  -160.521189  -1.37  -1.25
iter:   5 14:28:37  -147.785875  -0.78  -1.31
iter:   6 14:30:08  -143.345464  -1.39  -1.59
iter:   7 14:31:38  -137.777516  -1.95  -1.76
iter:   8 14:33:10  -135.657190  -1.94  -1.84
iter:   9 14:34:40  -135.278235  -2.45  -1.96
iter:  10 14:36:11  -135.110467  -2.56  -2.05
iter:  11 14:37:42  -135.469488  -2.96  -2.16
iter:  12 14:39:13  -135.341987  -2.99  -2.15
iter:  13 14:40:44  -134.763000  -3.19  -2.19
iter:  14 14:42:15  -134.632500  -2.94  -2.38
iter:  15 14:43:45  -134.580593c -3.59  -2.63
iter:  16 14:45:16  -134.534375c -3.69  -2.64
iter:  17 14:46:46  -134.516956c -3.88  -2.87
iter:  18 14:48:17  -134.523313c -4.28  -3.00
iter:  19 14:49:47  -134.513188c -4.66  -2.98
iter:  20 14:51:18  -134.507898c -4.88  -3.06
iter:  21 14:52:48  -134.506814c -4.74  -3.18
iter:  22 14:54:18  -134.506521c -5.30  -3.28
iter:  23 14:55:48  -134.507160c -5.46  -3.34
iter:  24 14:57:18  -134.508154c -5.18  -3.42
iter:  25 14:58:48  -134.507047c -5.66  -3.54
iter:  26 15:00:18  -134.506736c -6.08  -3.69
iter:  27 15:01:49  -134.506639c -6.59  -3.90
iter:  28 15:03:20  -134.506371c -6.42  -4.00
iter:  29 15:04:50  -134.506554c -6.81  -4.12c
iter:  30 15:06:20  -134.506377c -6.83  -4.15c
iter:  31 15:07:50  -134.506374c -6.90  -4.21c
iter:  32 15:09:21  -134.506339c -7.02  -4.07c
iter:  33 15:10:51  -134.506331c -7.19  -4.37c
iter:  34 15:12:22  -134.506337c -7.32  -4.44c
iter:  35 15:13:53  -134.506422c -7.68c -4.54c

Converged after 35 iterations.

Dipole moment: (-157.300907, -0.291602, 0.020129) |e|*Ang

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

Kinetic:       -228.332079
Potential:      +28.752283
External:        +0.000000
XC:             +69.712272
Entropy (-ST):   -2.570357
Local:           -3.353720
--------------------------
Free energy:   -135.791600
Extrapolated:  -134.506422

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48635    1.47315
  0   350     -0.47947    1.44603
  0   351     -0.45050    1.32290
  0   352     -0.42525    1.20564

  1   349     -0.41411    1.15173
  1   350     -0.40274    1.09578
  1   351     -0.38921    1.02842
  1   352     -0.38413    1.00301


Fermi level: -0.38352

No gap

Forces in eV/Ang:
  0 Pd    0.11412    0.16786    0.22232
  1 Pd   -0.03497   -0.06177    0.44751
  2 Au    0.40690   -0.35678   -0.73983
  3 Au   -0.10797   -0.33611   -0.60500
  4 Pd    0.18387   -0.12347   -0.14664
  5 Pd    0.20826    0.00799   -0.25308
  6 Pd   -0.49106    0.00925    0.01266
  7 Pd    0.03078    0.19699   -0.01028
  8 Au    0.14328   -0.24765    0.57472
  9 Pd   -0.14377   -0.26286    0.24808
 10 Pd    0.16454   -0.03751    0.05870
 11 Pd   -0.04897   -0.04648    0.29118
 12 Pd    0.01961    0.09889   -0.18676
 13 Pd   -0.00635   -0.00625   -0.08886
 14 Pd   -0.06926   -0.00641    0.05383
 15 Pd    0.03049    0.10751    0.17594
 16 Pd    0.02218    0.09241   -0.09700
 17 Pd    0.03616    0.24169    0.16263
 18 Au    0.08137    0.05777    0.57115
 19 Pd    0.16280    0.03415   -0.03582
 20 Pd   -0.10253    0.10703   -0.10990
 21 Pd   -0.01775    0.17026   -0.19202
 22 Au    0.07478    0.14809    0.08565
 23 Pd   -0.27516   -0.00218   -0.47141
 24 Pd   -0.18743   -0.02632    0.13526
 25 Au   -0.24133    0.19008   -0.54990
 26 Pd   -0.01932    0.04869    0.09708
 27 Au    0.62359   -0.09601   -0.49735
 28 Pd   -0.29646    0.11672   -0.28529
 29 Pd   -0.12730    0.00821   -0.19054
 30 Au    0.00347    0.57310    0.29540
 31 Au   -0.63595    0.14570    0.24835
 32 Pd    0.26739    0.00157    0.28098
 33 Pd    0.41406   -0.09804    0.53381
 34 Pd   -0.11009    0.11145    0.12692
 35 Pd   -0.01180   -0.00787    0.13315
 36 Pd    0.01228   -0.00039    0.21786
 37 Pd   -0.18060    0.02723    0.22339
 38 Pd    0.01953   -0.03138    0.06978
 39 Pd    0.03973   -0.05365   -0.12285
 40 Pd   -0.11533   -0.19703    0.12110
 41 Pd    0.03321   -0.06904   -0.28928
 42 Pd    0.06482   -0.17206    0.11194
 43 Pd    0.12490   -0.25338    0.12033
 44 Pd    0.04216   -0.01503   -0.33765
 45 Pd   -0.04186   -0.16337   -0.26693
 46 Au   -0.05254    0.00092   -0.13584

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292298    0.016786   10.022232    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072575    2.192468   10.044751    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.628797    3.995171   10.745403    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.782124    1.798593   10.758886    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.299273    3.652061   11.624109    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.506525    1.466562   11.613465    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.924559    3.298893   12.459426    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.181557    1.119022   12.457132    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.704841    2.906761   13.335019    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880951    0.706596   13.302354    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399747    2.561335   14.102803    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583210    0.361793   14.126051    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078033    2.208534   14.897644    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280251   -0.000625   14.907433    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785994    1.831564   15.741089    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591155    4.041600   15.753300    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487918    1.475004   16.545393    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284502    3.688578   16.571356    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.186616    1.105100   17.431594    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989945    3.301383   17.370898    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885075    0.743585   18.182876    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688738    2.948553   18.174665    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.595584    0.381250   19.021818    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355777    2.564868   18.966111    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.852515    4.394658   10.013526    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.642311    6.614943    9.945010    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176547    8.433008   10.829095    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.445652    6.219893   10.769652    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.841612    8.073371   11.610244    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.063342    5.863875   11.619719    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564385    7.752567   12.487700    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.705257    5.511182   12.482995    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.307625    7.328974   13.305644    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.527105    5.120368   13.330927    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.962656    6.973521   14.109625    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177299    4.762944   14.110248    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.667672    6.595896   14.938106    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.853198    4.400013   14.938659    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385246    6.226356   15.742684    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182452    8.422774   15.723421    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.064539    5.843350   16.567203    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.874579    8.054795   16.526165    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775334    5.479406   17.385673    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576527    7.669919   17.386513    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489916    5.128669   18.160101    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276700    7.312479   18.167173    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.968411    6.962468   18.999669    ( 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 15:16:07  -151.105886  -1.21
iter:   2 15:17:39  -204.945155  -0.93  -1.66
iter:   3 15:19:11  -141.862767  -1.62  -1.33
iter:   4 15:20:41  -135.832758  -2.02  -1.89
iter:   5 15:22:12  -135.235867  -2.66  -2.27
iter:   6 15:23:44  -135.094645  -2.91  -2.41
iter:   7 15:25:20  -135.242867c -3.25  -2.48
iter:   8 15:26:55  -134.928785c -3.26  -2.40
iter:   9 15:28:30  -134.898680c -3.89  -2.76
iter:  10 15:30:06  -134.896241c -4.23  -2.89
iter:  11 15:31:41  -134.888823c -4.73  -2.96
iter:  12 15:33:17  -134.888813c -4.70  -3.03
iter:  13 15:34:53  -134.889035c -4.46  -3.11
iter:  14 15:36:29  -134.888077c -4.85  -3.20
iter:  15 15:38:04  -134.885771c -5.16  -3.30
iter:  16 15:39:40  -134.885117c -5.25  -3.44
iter:  17 15:41:15  -134.884591c -5.36  -3.63
iter:  18 15:42:50  -134.884346c -5.61  -3.62
iter:  19 15:44:26  -134.884051c -6.10  -3.80
iter:  20 15:46:01  -134.883934c -6.07  -3.85
iter:  21 15:47:37  -134.883691c -6.28  -3.93
iter:  22 15:49:12  -134.883728c -6.30  -4.07c
iter:  23 15:50:47  -134.883596c -6.91  -4.17c
iter:  24 15:52:22  -134.883712c -6.89  -4.24c
iter:  25 15:53:58  -134.883607c -7.10  -4.19c
iter:  26 15:55:34  -134.883664c -7.01  -4.35c
iter:  27 15:57:09  -134.883647c -7.28  -4.37c
iter:  28 15:58:44  -134.883692c -7.52c -4.55c

Converged after 28 iterations.

Dipole moment: (-162.629379, -0.798153, 0.033847) |e|*Ang

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

Kinetic:       -241.607708
Potential:      +40.235285
External:        +0.000000
XC:             +71.104054
Entropy (-ST):   -2.570149
Local:           -3.330248
--------------------------
Free energy:   -136.168766
Extrapolated:  -134.883692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49440    1.45631
  0   350     -0.48717    1.42722
  0   351     -0.46074    1.31340
  0   352     -0.44168    1.22513

  1   349     -0.42335    1.13653
  1   350     -0.41368    1.08877
  1   351     -0.40459    1.04354
  1   352     -0.39696    1.00541


Fermi level: -0.39587

No gap

Forces in eV/Ang:
  0 Pd    0.07530   -0.00447    0.15692
  1 Pd   -0.03940   -0.03954    0.18705
  2 Au    0.02623    0.03188   -0.14021
  3 Au    0.07144    0.03254   -0.11512
  4 Pd   -0.05117    0.03039   -0.09389
  5 Pd   -0.07785    0.11837   -0.13173
  6 Pd    0.06379   -0.04266    0.06175
  7 Pd    0.05424    0.02815    0.09427
  8 Au   -0.03498    0.04659   -0.21331
  9 Pd    0.00864    0.03257   -0.01351
 10 Pd    0.11693   -0.04412    0.03685
 11 Pd   -0.04523   -0.03928    0.06965
 12 Pd   -0.04827   -0.01794    0.10468
 13 Pd    0.11346    0.07681    0.21114
 14 Pd   -0.08833   -0.03965    0.11996
 15 Pd    0.00435    0.03945    0.07615
 16 Pd    0.08356   -0.02744   -0.05893
 17 Pd    0.12461    0.02892    0.07265
 18 Au    0.02508    0.02308    0.19332
 19 Pd    0.04362   -0.01263    0.00888
 20 Pd    0.03447    0.00285   -0.08105
 21 Pd   -0.04372    0.04676   -0.09062
 22 Au   -0.04244    0.03467   -0.07824
 23 Pd   -0.21805    0.06165   -0.27157
 24 Pd   -0.01191   -0.04237    0.19160
 25 Au    0.02027    0.02168    0.06298
 26 Pd   -0.06715    0.00438    0.09148
 27 Au   -0.06786   -0.03860   -0.14635
 28 Pd   -0.05601    0.04199   -0.14581
 29 Pd   -0.09064    0.03291   -0.10030
 30 Au   -0.01639   -0.21680   -0.13510
 31 Au    0.18132   -0.04301   -0.06094
 32 Pd   -0.01725   -0.06947    0.00721
 33 Pd   -0.00679    0.04491   -0.10840
 34 Pd   -0.04737    0.00832    0.08117
 35 Pd    0.05091    0.02619    0.06962
 36 Pd    0.01834   -0.06020    0.04801
 37 Pd   -0.07379    0.02344    0.09552
 38 Pd    0.04234    0.06731    0.00581
 39 Pd   -0.07010    0.03438    0.09963
 40 Pd   -0.02000   -0.08855    0.12137
 41 Pd    0.02731   -0.05973    0.04770
 42 Pd   -0.02792   -0.01823    0.12308
 43 Pd    0.01419   -0.03063    0.09078
 44 Pd    0.03720    0.00060   -0.12084
 45 Pd    0.02031   -0.09246   -0.16768
 46 Au    0.00335    0.08631   -0.17219

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.302224    0.018974   10.042668    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067776    2.187227   10.072015    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.638095    3.992928   10.718534    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.788101    1.796751   10.736864    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.296688    3.653370   11.611665    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.501454    1.479438   11.595253    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.923617    3.294445   12.466277    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.187888    1.125187   12.467121    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.703353    2.907840   13.321189    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.879594    0.705922   13.304845    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.414956    2.555988   14.107706    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577559    0.356822   14.138184    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073147    2.208175   14.905946    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292368    0.007548   14.928758    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775380    1.827191   15.754865    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592108    4.047559   15.764301    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497270    1.473519   16.537503    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298497    3.695537   16.581768    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.190612    1.108504   17.461500    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997233    3.300566   17.371285    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887156    0.745595   18.172399    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683747    2.956297   18.161850    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.592204    0.387340   19.014755    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.327917    2.571473   18.929366    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.848250    4.389676   10.036312    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.640655    6.620302    9.943045    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169008    8.434255   10.840491    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.448264    6.214208   10.745979    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.830864    8.079750   11.590002    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.051556    5.867549   11.605886    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.562674    7.738336   12.477850    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.714667    5.508867   12.480383    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.310021    7.321517   13.310891    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.532961    5.123645   13.327745    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.955803    6.976190   14.120385    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182594    4.765639   14.119864    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669842    6.589406   14.946742    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.842378    4.402970   14.952499    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390117    6.233106   15.744420    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175534    8.425623   15.732196    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.060551    5.830679   16.582201    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878049    8.047264   16.526700    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773358    5.474706   17.400709    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580042    7.662589   17.398203    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.494593    5.128494   18.141716    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278221    7.299923   18.144868    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.967935    6.971778   18.978964    ( 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 16:01:02  -138.498808  -2.01
iter:   2 16:02:36  -160.534687  -1.48  -1.96
iter:   3 16:04:09  -137.177889  -2.08  -1.58
iter:   4 16:05:43  -135.151533  -2.62  -2.18
iter:   5 16:07:17  -135.011868  -3.32  -2.67
iter:   6 16:08:51  -134.983104c -3.64  -2.86
iter:   7 16:10:25  -134.978717c -4.46  -2.99
iter:   8 16:11:58  -134.973439c -4.17  -3.06
iter:   9 16:13:32  -134.974622c -4.85  -3.22
iter:  10 16:15:06  -134.969511c -5.08  -3.18
iter:  11 16:16:40  -134.969010c -5.47  -3.39
iter:  12 16:18:13  -134.968167c -5.29  -3.46
iter:  13 16:19:47  -134.968206c -5.58  -3.59
iter:  14 16:21:20  -134.968344c -5.78  -3.63
iter:  15 16:22:54  -134.968524c -5.81  -3.59
iter:  16 16:24:28  -134.967954c -5.83  -3.72
iter:  17 16:26:01  -134.967532c -5.83  -3.75
iter:  18 16:27:35  -134.967494c -6.40  -4.13c
iter:  19 16:29:09  -134.967475c -6.68  -4.15c
iter:  20 16:30:43  -134.967440c -7.02  -4.32c
iter:  21 16:32:16  -134.967502c -6.89  -4.39c
iter:  22 16:33:50  -134.967459c -7.42c -4.49c

Converged after 22 iterations.

Dipole moment: (-163.219795, -1.481771, 0.038900) |e|*Ang

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

Kinetic:       -240.655016
Potential:      +39.299348
External:        +0.000000
XC:             +71.016111
Entropy (-ST):   -2.560635
Local:           -3.347584
--------------------------
Free energy:   -136.247776
Extrapolated:  -134.967459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50028    1.45477
  0   350     -0.49128    1.41836
  0   351     -0.46829    1.31919
  0   352     -0.45005    1.23506

  1   349     -0.42810    1.12906
  1   350     -0.42043    1.09122
  1   351     -0.41390    1.05875
  1   352     -0.40351    1.00687


Fermi level: -0.40214

No gap

Forces in eV/Ang:
  0 Pd    0.03342   -0.00498    0.07674
  1 Pd   -0.01709   -0.01445    0.05315
  2 Au   -0.02006    0.07124   -0.10881
  3 Au    0.04147    0.03695   -0.06708
  4 Pd   -0.04158    0.04348   -0.02253
  5 Pd   -0.02649   -0.00451   -0.01937
  6 Pd    0.09655    0.02726    0.10861
  7 Pd   -0.06572   -0.07260    0.14313
  8 Au    0.01021    0.03143   -0.06574
  9 Pd    0.04730    0.05330   -0.01418
 10 Pd   -0.03059    0.02162   -0.01948
 11 Pd    0.03455   -0.01197   -0.06571
 12 Pd   -0.00237   -0.01230    0.12111
 13 Pd    0.01625   -0.01915    0.04407
 14 Pd    0.02086    0.00786   -0.06183
 15 Pd   -0.00115   -0.04184   -0.11434
 16 Pd    0.02617   -0.03799   -0.08352
 17 Pd    0.08829   -0.01417    0.00602
 18 Au    0.00955    0.00729    0.14271
 19 Pd   -0.00883   -0.01827    0.06629
 20 Pd    0.02649   -0.00887    0.00490
 21 Pd   -0.05696   -0.00190   -0.01967
 22 Au   -0.04629    0.01977   -0.06687
 23 Pd   -0.14372    0.08138   -0.10547
 24 Pd   -0.00216   -0.02135    0.10931
 25 Au    0.01499   -0.00494    0.04835
 26 Pd   -0.03145   -0.00375    0.05011
 27 Au   -0.09450   -0.02197   -0.10840
 28 Pd    0.01060   -0.02123   -0.03721
 29 Pd    0.01828    0.00333   -0.00918
 30 Au   -0.01472   -0.03267    0.03461
 31 Au    0.06273   -0.00017    0.01370
 32 Pd   -0.07565   -0.02533   -0.03375
 33 Pd   -0.02319   -0.02462   -0.10539
 34 Pd    0.02321   -0.04107   -0.02438
 35 Pd    0.01801    0.00457   -0.01252
 36 Pd    0.02248   -0.01910   -0.01475
 37 Pd    0.04088    0.00288   -0.02224
 38 Pd    0.00829    0.01071   -0.08852
 39 Pd   -0.01311    0.02365    0.04471
 40 Pd    0.01730   -0.03745    0.05821
 41 Pd    0.03167   -0.03580    0.02549
 42 Pd   -0.01870    0.02357    0.08919
 43 Pd   -0.02198    0.02064    0.06953
 44 Pd    0.02638    0.02555   -0.00540
 45 Pd    0.01845   -0.03626   -0.02901
 46 Au   -0.00140    0.06925   -0.05963

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.311739    0.020390   10.063306    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063195    2.182652   10.093614    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.641914    3.999587   10.686819    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.795548    1.798781   10.714064    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.291114    3.659190   11.602498    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.497285    1.483808   11.583503    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.933390    3.296731   12.484664    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.181092    1.118614   12.491513    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.705352    2.910879   13.310810    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884782    0.711321   13.305669    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.417671    2.556755   14.107237    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579986    0.352826   14.135627    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071074    2.207025   14.925159    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299327    0.007887   14.942636    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773766    1.826591   15.751673    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592544    4.044652   15.753413    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504813    1.468184   16.521683    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316887    3.698035   16.587895    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.194153    1.111310   17.497974    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000019    3.297881   17.380710    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890986    0.745914   18.168225    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673481    2.960315   18.152605    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.584807    0.393673   19.003058    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.294362    2.585727   18.896392    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.844855    4.384478   10.061879    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.640321    6.623115    9.945026    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.161424    8.434569   10.852848    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.440450    6.208114   10.717417    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.825972    8.080044   11.574651    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.048672    5.869508   11.597771    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.559921    7.732556   12.481316    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.722439    5.509072   12.483261    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.302099    7.315008   13.310210    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.535059    5.120605   13.315437    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.955662    6.972157   14.121992    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.187137    4.767274   14.122787    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674012    6.584152   14.949618    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.842714    4.404733   14.956342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393337    6.237008   15.732869    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171287    8.429715   15.741073    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.060620    5.818888   16.597296    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884205    8.038673   16.528354    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770400    5.474968   17.420213    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579188    7.660792   17.413650    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.500519    5.131993   18.131261    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281144    7.288607   18.130044    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.967147    6.985348   18.961354    ( 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 16:36:08  -136.794262  -2.19
iter:   2 16:37:42  -151.483484  -1.75  -2.12
iter:   3 16:39:17  -136.126320  -2.28  -1.68
iter:   4 16:40:52  -135.106434  -2.94  -2.30
iter:   5 16:42:27  -135.039321  -3.59  -2.82
iter:   6 16:44:01  -135.027969c -4.17  -3.01
iter:   7 16:45:37  -135.021720c -4.51  -3.10
iter:   8 16:47:12  -135.019563c -4.65  -3.24
iter:   9 16:48:47  -135.018453c -5.04  -3.37
iter:  10 16:50:21  -135.020374c -5.27  -3.53
iter:  11 16:51:55  -135.018188c -5.36  -3.50
iter:  12 16:53:29  -135.017579c -5.67  -3.59
iter:  13 16:55:04  -135.017394c -5.98  -3.76
iter:  14 16:56:38  -135.017352c -6.12  -3.90
iter:  15 16:58:12  -135.017238c -6.11  -4.00c
iter:  16 16:59:47  -135.017143c -6.64  -4.17c
iter:  17 17:01:21  -135.017193c -6.91  -4.18c
iter:  18 17:02:56  -135.017128c -6.99  -4.20c
iter:  19 17:04:30  -135.017135c -7.01  -4.28c
iter:  20 17:06:04  -135.017143c -7.19  -4.36c
iter:  21 17:07:38  -135.017156c -7.30  -4.40c
iter:  22 17:09:11  -135.017195c -7.16  -4.48c
iter:  23 17:10:44  -135.017152c -7.75c -4.66c

Converged after 23 iterations.

Dipole moment: (-163.253676, -1.763116, 0.038833) |e|*Ang

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

Kinetic:       -240.690957
Potential:      +39.291183
External:        +0.000000
XC:             +70.976442
Entropy (-ST):   -2.546146
Local:           -3.320748
--------------------------
Free energy:   -136.290225
Extrapolated:  -135.017152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50872    1.45717
  0   350     -0.49667    1.40824
  0   351     -0.47651    1.32092
  0   352     -0.45863    1.23858

  1   349     -0.43714    1.13498
  1   350     -0.42797    1.08974
  1   351     -0.42187    1.05941
  1   352     -0.41051    1.00267


Fermi level: -0.40998

No gap

Forces in eV/Ang:
  0 Pd   -0.01061   -0.00236    0.02212
  1 Pd    0.00726    0.00399    0.05906
  2 Au   -0.02989    0.00415   -0.06087
  3 Au    0.01190   -0.00040   -0.00171
  4 Pd    0.00946    0.00386    0.02591
  5 Pd   -0.00965   -0.00815    0.01334
  6 Pd   -0.00769   -0.02503    0.06577
  7 Pd   -0.02409    0.01007    0.09413
  8 Au    0.04001   -0.01078   -0.06258
  9 Pd    0.01901    0.00211   -0.01170
 10 Pd   -0.03346    0.03458   -0.03454
 11 Pd    0.01798    0.00015   -0.07294
 12 Pd    0.00706   -0.01135    0.06909
 13 Pd   -0.02193   -0.03348    0.03153
 14 Pd    0.06025   -0.00847   -0.08429
 15 Pd    0.02440   -0.02410   -0.05255
 16 Pd   -0.00415   -0.02065   -0.05330
 17 Pd   -0.01101   -0.02928   -0.04489
 18 Au   -0.03423   -0.02574    0.07293
 19 Pd   -0.00587   -0.01237    0.06964
 20 Pd   -0.00453    0.00916    0.02897
 21 Pd   -0.04598   -0.00634   -0.02518
 22 Au   -0.01266    0.02535   -0.02519
 23 Pd   -0.05876    0.05541    0.01835
 24 Pd   -0.00681   -0.00331    0.02326
 25 Au   -0.01004    0.00675    0.02071
 26 Pd    0.01187   -0.00446    0.04053
 27 Au   -0.01098    0.00874   -0.04078
 28 Pd    0.01900   -0.01702    0.01459
 29 Pd   -0.01011    0.00084    0.03429
 30 Au   -0.01845    0.01077    0.04728
 31 Au    0.01560    0.03513    0.02274
 32 Pd   -0.01042    0.00346   -0.04695
 33 Pd   -0.00616   -0.02824   -0.09282
 34 Pd    0.00019    0.00004   -0.03288
 35 Pd   -0.00691   -0.01163   -0.03870
 36 Pd    0.01799    0.00043    0.01189
 37 Pd    0.05842    0.00023    0.01391
 38 Pd   -0.01164   -0.04974   -0.06076
 39 Pd    0.04508   -0.00561   -0.03010
 40 Pd    0.03732    0.00777   -0.04299
 41 Pd    0.01350    0.00435   -0.07487
 42 Pd    0.03085    0.00735    0.00238
 43 Pd    0.00012    0.03196    0.01822
 44 Pd   -0.01636    0.03353   -0.02141
 45 Pd   -0.01590    0.01487    0.04848
 46 Au   -0.01037    0.02594    0.08427

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.315013    0.020939   10.076371    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.061915    2.180835   10.113373    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.640811    4.001613   10.663840    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.800491    1.798900   10.702771    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290312    3.661659   11.600935    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493811    1.486441   11.578331    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.934932    3.293131   12.500402    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177006    1.119274   12.513501    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.711167    2.910452   13.296665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888624    0.713016   13.304839    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.416830    2.560688   14.103319    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582074    0.350708   14.127266    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070501    2.205085   14.941830    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300688    0.004962   14.955098    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779497    1.824417   15.741833    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596202    4.041656   15.745147    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508261    1.463520   16.508192    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323484    3.696144   16.585579    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.191291    1.109276   17.524550    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001463    3.295247   17.393091    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891869    0.747669   18.168937    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663200    2.962148   18.143943    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.580263    0.400206   18.994829    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.271041    2.598777   18.882062    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.842067    4.381536   10.076984    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.638479    6.625933    9.947950    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.159369    8.434300   10.864238    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.437276    6.206407   10.698782    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.825014    8.079044   11.568195    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.044160    5.870904   11.597390    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.556258    7.729733   12.486994    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.728526    5.513531   12.486778    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298851    7.312138   13.304644    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.536042    5.116446   13.298607    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.954314    6.971507   14.120046    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.188539    4.766677   14.120215    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678123    6.581423   14.953791    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.848707    4.405855   14.962072    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393627    6.232630   15.721490    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174895    8.430686   15.741219    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.064965    5.814012   16.598751    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888539    8.035283   16.518629    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773389    5.475118   17.429186    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579652    7.663185   17.422959    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.500929    5.137580   18.121662    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280111    7.284872   18.127994    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.965392    6.994680   18.963716    ( 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 17:13:04  -135.091766  -2.54
iter:   2 17:14:38  -135.086398  -3.38  -2.86
iter:   3 17:16:12  -135.154772c -3.70  -2.88
iter:   4 17:17:46  -135.045742c -4.16  -2.72
iter:   5 17:19:19  -135.043153c -4.59  -3.23
iter:   6 17:20:53  -135.041930c -4.83  -3.32
iter:   7 17:22:27  -135.041286c -4.94  -3.43
iter:   8 17:24:01  -135.041147c -5.21  -3.58
iter:   9 17:25:36  -135.042177c -5.28  -3.68
iter:  10 17:27:11  -135.040976c -5.66  -3.63
iter:  11 17:28:46  -135.040469c -5.86  -3.74
iter:  12 17:30:21  -135.040441c -6.09  -3.96
iter:  13 17:31:56  -135.040279c -6.33  -4.06c
iter:  14 17:33:30  -135.040228c -6.48  -4.19c
iter:  15 17:35:05  -135.040247c -6.62  -4.34c
iter:  16 17:36:40  -135.040197c -6.78  -4.38c
iter:  17 17:38:15  -135.040219c -7.19  -4.35c
iter:  18 17:39:51  -135.040239c -7.41c -4.56c

Converged after 18 iterations.

Dipole moment: (-163.487481, -1.714102, 0.037356) |e|*Ang

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

Kinetic:       -240.283990
Potential:      +38.896460
External:        +0.000000
XC:             +70.931269
Entropy (-ST):   -2.537267
Local:           -3.315344
--------------------------
Free energy:   -136.308872
Extrapolated:  -135.040239

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51199    1.45586
  0   350     -0.49911    1.40338
  0   351     -0.48016    1.32116
  0   352     -0.46233    1.23907

  1   349     -0.44175    1.13996
  1   350     -0.43092    1.08653
  1   351     -0.42468    1.05551
  1   352     -0.41317    0.99800


Fermi level: -0.41357

No gap

Forces in eV/Ang:
  0 Pd   -0.02214    0.00868    0.02116
  1 Pd    0.01232    0.00157    0.04788
  2 Au   -0.00810   -0.01283   -0.02787
  3 Au   -0.01207   -0.01923    0.02358
  4 Pd    0.00098   -0.00882    0.02052
  5 Pd    0.02752   -0.01858    0.01150
  6 Pd   -0.00233   -0.00392    0.04574
  7 Pd   -0.01910   -0.00138    0.04354
  8 Au    0.01121    0.00417   -0.03007
  9 Pd   -0.00064   -0.00417   -0.00899
 10 Pd   -0.01698    0.01816   -0.01685
 11 Pd    0.01967    0.00481   -0.06212
 12 Pd    0.01612   -0.00545    0.05935
 13 Pd   -0.00783   -0.03436    0.00476
 14 Pd    0.04293    0.00896   -0.04296
 15 Pd    0.01728   -0.01949   -0.03734
 16 Pd   -0.02100    0.00656    0.00162
 17 Pd   -0.03507   -0.02581   -0.03161
 18 Au   -0.03404   -0.00867    0.02661
 19 Pd   -0.01732   -0.00582    0.03063
 20 Pd   -0.01228    0.00381   -0.00617
 21 Pd   -0.02580   -0.01397   -0.04004
 22 Au   -0.00734    0.01647   -0.03285
 23 Pd   -0.00334    0.03834    0.03973
 24 Pd   -0.01431    0.00793    0.00761
 25 Au   -0.01077    0.00469    0.00962
 26 Pd    0.01384    0.01136    0.02283
 27 Au    0.00997    0.00977   -0.00056
 28 Pd    0.01445   -0.00720    0.03155
 29 Pd    0.01155   -0.01938    0.04437
 30 Au    0.02378    0.04306    0.03228
 31 Au   -0.03659   -0.00429    0.02223
 32 Pd   -0.01287    0.01654   -0.01322
 33 Pd   -0.00364   -0.00736   -0.06133
 34 Pd    0.00122   -0.00882   -0.03844
 35 Pd    0.00184   -0.01783   -0.01436
 36 Pd    0.02225   -0.00045    0.01003
 37 Pd    0.04438   -0.02275    0.01318
 38 Pd    0.00838   -0.03728   -0.02114
 39 Pd    0.01593   -0.02016   -0.01031
 40 Pd    0.02668    0.03427   -0.03025
 41 Pd   -0.00839    0.01000   -0.01482
 42 Pd    0.00816    0.02514   -0.02004
 43 Pd   -0.00480    0.01815   -0.00535
 44 Pd   -0.01892    0.02450   -0.02818
 45 Pd    0.00407    0.01360    0.02364
 46 Au   -0.00431    0.00497    0.04287

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314656    0.022752   10.089452    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.062449    2.179348   10.134155    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.639883    4.001308   10.644543    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.802149    1.796278   10.698071    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.288946    3.662159   11.601494    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.495623    1.486393   11.575142    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936898    3.290732   12.517129    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172155    1.119020   12.533422    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.715173    2.911836   13.282270    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890685    0.713926   13.302989    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.415506    2.564798   14.099377    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585860    0.349713   14.114246    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072123    2.203071   14.961790    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302139   -0.000923   14.965080    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787629    1.824466   15.731936    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600665    4.037427   15.735459    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508032    1.461845   16.500566    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323869    3.691786   16.581015    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.185187    1.107630   17.546229    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000057    3.292778   17.404286    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891000    0.749110   18.166663    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.653097    2.961633   18.131563    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.575893    0.406746   18.983800    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.254634    2.612740   18.875765    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.837985    4.380567   10.089572    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.636098    6.628482    9.951598    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.159167    8.436194   10.875154    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.436131    6.206173   10.686116    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.825709    8.078048   11.567262    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.042766    5.868863   11.602426    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.558255    7.732538   12.493375    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.727849    5.514109   12.491495    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294401    7.312154   13.300306    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.536085    5.113775   13.279048    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.953320    6.969477   14.114103    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.190551    4.763971   14.118038    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.684176    6.578911   14.958129    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857553    4.403005   14.968278    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.396043    6.225930   15.712252    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177649    8.428575   15.741763    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.070878    5.815313   16.597508    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.889899    8.033880   16.512972    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775288    5.479121   17.433155    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579163    7.666513   17.428664    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.499064    5.144291   18.110326    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280942    7.283189   18.127283    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.963913    7.001824   18.967663    ( 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 17:42:11  -135.205845  -2.57
iter:   2 17:43:47  -136.445993  -2.85  -2.63
iter:   3 17:45:24  -135.069317  -3.25  -2.18
iter:   4 17:46:59  -135.057748  -4.24  -3.06
iter:   5 17:48:34  -135.055834c -4.61  -3.24
iter:   6 17:50:10  -135.054556c -4.91  -3.32
iter:   7 17:51:45  -135.053718c -4.91  -3.41
iter:   8 17:53:21  -135.053710c -5.14  -3.58
iter:   9 17:54:58  -135.053607c -5.48  -3.71
iter:  10 17:56:34  -135.053628c -5.75  -3.75
iter:  11 17:58:09  -135.052901c -5.82  -3.79
iter:  12 17:59:45  -135.052816c -6.03  -4.03c
iter:  13 18:01:20  -135.052680c -6.40  -4.12c
iter:  14 18:02:55  -135.052712c -6.63  -4.24c
iter:  15 18:04:31  -135.052682c -6.61  -4.29c
iter:  16 18:06:07  -135.052766c -6.96  -4.42c
iter:  17 18:07:42  -135.052733c -7.24  -4.43c
iter:  18 18:09:18  -135.052767c -7.52c -4.47c

Converged after 18 iterations.

Dipole moment: (-163.520488, -1.490574, 0.038697) |e|*Ang

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

Kinetic:       -239.585265
Potential:      +38.306966
External:        +0.000000
XC:             +70.800542
Entropy (-ST):   -2.529785
Local:           -3.310118
--------------------------
Free energy:   -136.317660
Extrapolated:  -135.052767

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51529    1.45563
  0   350     -0.50212    1.40190
  0   351     -0.48374    1.32214
  0   352     -0.46471    1.23442

  1   349     -0.44584    1.14353
  1   350     -0.43421    1.08614
  1   351     -0.42680    1.04929
  1   352     -0.41544    0.99251


Fermi level: -0.41694

No gap

Forces in eV/Ang:
  0 Pd   -0.00900    0.00949   -0.01387
  1 Pd    0.00861    0.00210    0.01523
  2 Au    0.00588   -0.02439   -0.01186
  3 Au   -0.00516   -0.01299    0.02338
  4 Pd    0.00661   -0.00994    0.00011
  5 Pd    0.02125    0.00153   -0.00598
  6 Pd   -0.01842   -0.00904    0.00655
  7 Pd    0.02185    0.01808   -0.00318
  8 Au    0.00029   -0.00154   -0.00094
  9 Pd   -0.01597   -0.00441    0.02415
 10 Pd    0.00244   -0.00969    0.01046
 11 Pd   -0.00016    0.01209    0.00711
 12 Pd    0.00893   -0.01617    0.00283
 13 Pd   -0.00239    0.00291    0.00062
 14 Pd    0.00377   -0.00897   -0.02252
 15 Pd    0.00946    0.00469   -0.02066
 16 Pd   -0.00594    0.01037    0.01563
 17 Pd   -0.02526    0.00094   -0.00363
 18 Au   -0.02699    0.00085   -0.00448
 19 Pd   -0.03236    0.01660   -0.00335
 20 Pd   -0.02905   -0.00317   -0.02067
 21 Pd    0.01139    0.00595   -0.01732
 22 Au    0.00199    0.01018   -0.00486
 23 Pd    0.02926    0.01543    0.04818
 24 Pd   -0.01327    0.00455   -0.01856
 25 Au   -0.01012    0.00176    0.00246
 26 Pd    0.00371   -0.00762   -0.01463
 27 Au    0.03369    0.00644    0.01556
 28 Pd    0.01521   -0.00900    0.01736
 29 Pd   -0.00810   -0.01548    0.01897
 30 Au    0.01379   -0.00410    0.00360
 31 Au   -0.01822    0.00111    0.01247
 32 Pd    0.01239    0.00254    0.01957
 33 Pd   -0.00182    0.01710    0.00042
 34 Pd    0.00281    0.00140   -0.00102
 35 Pd   -0.00045   -0.00967    0.01207
 36 Pd    0.00099    0.00412   -0.01554
 37 Pd    0.00404   -0.01259    0.01262
 38 Pd    0.02075   -0.01530    0.00543
 39 Pd   -0.00271   -0.01243   -0.01417
 40 Pd    0.00055    0.01159   -0.02541
 41 Pd   -0.01253    0.01546   -0.01725
 42 Pd   -0.00808    0.01293   -0.02826
 43 Pd    0.00633    0.00478   -0.02037
 44 Pd   -0.02027    0.00610   -0.01252
 45 Pd    0.00176    0.01422    0.00780
 46 Au   -0.00130   -0.01176    0.02246

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313199    0.023568   10.087722    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063577    2.179739   10.135336    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.639742    3.999136   10.644290    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.801531    1.795163   10.701736    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.289481    3.661170   11.602134    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.497881    1.486140   11.575260    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935542    3.289782   12.518193    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174015    1.120558   12.533489    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.715230    2.911964   13.281324    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889265    0.713723   13.304973    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.415125    2.564185   14.100063    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586200    0.351109   14.113700    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073252    2.201275   14.962840    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301604   -0.001154   14.965009    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788784    1.823719   15.728871    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601787    4.037465   15.732622    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507025    1.462862   16.502353    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320639    3.691180   16.579897    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.181906    1.107460   17.544983    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996334    3.294340   17.404380    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888026    0.748700   18.164847    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.654018    2.961756   18.129778    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.575986    0.407707   18.982965    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.258259    2.614636   18.882198    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.836775    4.381221   10.087273    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.635250    6.628423    9.952619    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.159860    8.435477   10.873688    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.438890    6.207146   10.688603    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.827910    8.076831   11.570015    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.042372    5.867040   11.605287    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.559898    7.732169   12.493929    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.726217    5.514087   12.492755    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295188    7.312717   13.301668    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.535301    5.115448   13.277774    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.953825    6.969380   14.113246    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.190441    4.762759   14.118746    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.684483    6.579426   14.956333    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.858868    4.401422   14.969260    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.398093    6.223850   15.712429    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177680    8.427109   15.740175    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.071461    5.817297   16.594176    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888464    8.035755   16.511287    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.774581    5.480952   17.429704    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579562    7.667625   17.426238    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.496670    5.145221   18.109397    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281154    7.285179   18.129046    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.963789    7.000559   18.971001    ( 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 18:11:37  -135.087750  -3.69
iter:   2 18:13:13  -135.247287  -3.67  -2.98
iter:   3 18:14:49  -135.079551c -3.96  -2.60
iter:   4 18:16:25  -135.054975c -4.89  -3.02
iter:   5 18:18:00  -135.054589c -5.65  -3.69
iter:   6 18:19:36  -135.054545c -5.82  -3.83
iter:   7 18:21:12  -135.054606c -6.10  -3.97
iter:   8 18:22:47  -135.054654c -6.37  -4.08c
iter:   9 18:24:23  -135.054573c -6.57  -4.19c
iter:  10 18:25:58  -135.054537c -6.69  -4.09c
iter:  11 18:27:35  -135.054454c -7.10  -4.39c
iter:  12 18:29:10  -135.054451c -7.36  -4.49c
iter:  13 18:30:46  -135.054449c -7.39  -4.56c
iter:  14 18:32:22  -135.054472c -7.47c -4.72c

Converged after 14 iterations.

Dipole moment: (-163.605787, -1.504679, 0.040205) |e|*Ang

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

Kinetic:       -239.436712
Potential:      +38.180016
External:        +0.000000
XC:             +70.793030
Entropy (-ST):   -2.530788
Local:           -3.325412
--------------------------
Free energy:   -136.319866
Extrapolated:  -135.054472

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51466    1.45569
  0   350     -0.50197    1.40398
  0   351     -0.48314    1.32236
  0   352     -0.46386    1.23345

  1   349     -0.44495    1.14232
  1   350     -0.43331    1.08491
  1   351     -0.42612    1.04913
  1   352     -0.41486    0.99287


Fermi level: -0.41629

No gap

Forces in eV/Ang:
  0 Pd    0.00232    0.00169    0.00200
  1 Pd    0.00915   -0.00326    0.01348
  2 Au    0.00374   -0.00289   -0.01198
  3 Au   -0.00347   -0.00613    0.01349
  4 Pd   -0.00362    0.00012   -0.00419
  5 Pd    0.01160   -0.00158   -0.00564
  6 Pd    0.00570    0.00389    0.00991
  7 Pd    0.00463   -0.00666    0.00462
  8 Au   -0.00013    0.00567   -0.00714
  9 Pd   -0.00103   -0.00553    0.00660
 10 Pd    0.00437   -0.00621    0.00361
 11 Pd    0.00438    0.00221   -0.00096
 12 Pd    0.00143   -0.00677    0.01867
 13 Pd    0.00162    0.00006    0.00413
 14 Pd   -0.00526    0.00199    0.00012
 15 Pd    0.00083    0.00420   -0.01494
 16 Pd    0.00048    0.01059    0.01204
 17 Pd   -0.00719    0.00085    0.00769
 18 Au   -0.01086    0.00486   -0.00299
 19 Pd   -0.01197    0.00226    0.00064
 20 Pd   -0.01698    0.00273   -0.02053
 21 Pd   -0.00156    0.01045   -0.02294
 22 Au   -0.00530    0.00895   -0.00957
 23 Pd    0.00335    0.02000    0.01574
 24 Pd   -0.00494   -0.00247    0.00401
 25 Au    0.00037   -0.00647    0.00649
 26 Pd    0.00424   -0.00378   -0.00250
 27 Au    0.00643   -0.00074    0.00339
 28 Pd    0.00278   -0.00219    0.00785
 29 Pd    0.00223   -0.00972    0.01034
 30 Au    0.01322    0.00092   -0.00738
 31 Au   -0.00652   -0.01381   -0.00409
 32 Pd    0.00554   -0.00033    0.00939
 33 Pd   -0.00007    0.00228   -0.00869
 34 Pd    0.00456   -0.00072    0.00329
 35 Pd    0.00305   -0.00996    0.01014
 36 Pd    0.00196    0.00316   -0.00522
 37 Pd    0.00178   -0.00995    0.00536
 38 Pd    0.00913    0.00126    0.00622
 39 Pd   -0.00807   -0.00747    0.00610
 40 Pd   -0.00126    0.00911   -0.00118
 41 Pd   -0.00759    0.00090   -0.00100
 42 Pd   -0.00756    0.00657   -0.01647
 43 Pd    0.00520   -0.00373   -0.01448
 44 Pd   -0.01354    0.00513   -0.01343
 45 Pd   -0.00005    0.00370   -0.00563
 46 Au   -0.00054   -0.00418   -0.00700

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    38.627    38.627   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    192.423   192.423   1.3% ||
Hamiltonian:                                27.625     0.155   0.0% |
 Atomic:                                     3.663     2.395   0.0% |
  XC Correction:                             1.269     1.269   0.0% |
 Calculate atomic Hamiltonians:             16.580    16.580   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.087     0.087   0.0% |
 XC 3D grid:                                 7.137     7.137   0.0% |
LCAO initialization:                       127.911     0.454   0.0% |
 LCAO eigensolver:                           8.009     0.002   0.0% |
  Calculate projections:                     0.070     0.070   0.0% |
  DenseAtomicCorrection:                     0.078     0.078   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.489     0.489   0.0% |
  Potential matrix:                          7.298     7.298   0.0% |
  Sum over cells:                            0.059     0.059   0.0% |
 LCAO to grid:                             117.628   117.628   0.8% |
 Set positions (LCAO WFS):                   1.820     0.435   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.907     0.907   0.0% |
  ST tci:                                    0.382     0.382   0.0% |
  mktci:                                     0.093     0.093   0.0% |
PWDescriptor:                                0.688     0.688   0.0% |
Redistribute:                                0.049     0.049   0.0% |
SCF-cycle:                               14791.062   262.257   1.7% ||
 Davidson:                               12902.451  2674.149  17.5% |------|
  Apply H:                                1123.525  1106.165   7.3% |--|
   HMM T:                                   17.359    17.359   0.1% |
  Subspace diag:                          2163.086     0.044   0.0% |
   calc_h_matrix:                         1515.082   388.583   2.5% ||
    Apply H:                              1126.499  1108.233   7.3% |--|
     HMM T:                                 18.265    18.265   0.1% |
   diagonalize:                             41.754    41.754   0.3% |
   rotate_psi:                             606.206   606.206   4.0% |-|
  calc. matrices:                         4718.939  2485.913  16.3% |------|
   Apply H:                               2233.026  2198.195  14.4% |-----|
    HMM T:                                  34.831    34.831   0.2% |
  diagonalize:                            1019.633  1019.633   6.7% |--|
  rotate_psi:                             1203.118  1203.118   7.9% |--|
 Density:                                  969.024     0.009   0.0% |
  Atomic density matrices:                   2.459     2.459   0.0% |
  Mix:                                     379.354   379.354   2.5% ||
  Multipole moments:                         0.195     0.195   0.0% |
  Pseudo density:                          587.007   586.998   3.9% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              605.904     2.893   0.0% |
  Atomic:                                   89.015    61.687   0.4% |
   XC Correction:                           27.328    27.328   0.2% |
  Calculate atomic Hamiltonians:           357.650   357.650   2.3% ||
  Communicate:                               0.074     0.074   0.0% |
  Poisson:                                   1.810     1.810   0.0% |
  XC 3D grid:                              154.462   154.462   1.0% |
 Orthonormalize:                            51.426     0.003   0.0% |
  calc_s_matrix:                             8.653     8.653   0.1% |
  inverse-cholesky:                          0.975     0.975   0.0% |
  projections:                              28.172    28.172   0.2% |
  rotate_psi_s:                             13.622    13.622   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      67.627    67.627   0.4% |
-------------------------------------------------------------------
Total:                                             15246.015 100.0%

Memory usage: 1.30 GiB
Date: Wed Mar 22 18:32:49 2023
