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

User:   lacmarco@node036.cluster
Date:   Wed Mar 22 15:29:19 2023
Arch:   x86_64
Pid:    61628
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: 225.24 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      Au     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Pd          
                APd            PPd                
          Pd             Pd             Pd        
                   Pd     Au      Au              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PPd    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 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 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 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     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 Au     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 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Au     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 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 Au     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 15:32:29  -173.492137
iter:   2 15:33:33  -161.641824  -1.30  -1.20
iter:   3 15:34:37  -154.478632  -1.59  -1.27
iter:   4 15:35:42  -156.157604  -0.65  -1.32
iter:   5 15:36:46  -144.977249  -1.26  -1.53
iter:   6 15:37:51  -137.927337  -2.04  -1.72
iter:   7 15:38:55  -135.715875  -2.17  -1.83
iter:   8 15:40:00  -135.062533  -2.47  -1.89
iter:   9 15:41:05  -134.823922  -2.47  -1.98
iter:  10 15:42:10  -134.421110  -2.66  -2.06
iter:  11 15:43:14  -134.261660  -3.10  -2.19
iter:  12 15:44:19  -133.888470  -2.74  -2.24
iter:  13 15:45:23  -133.781626  -2.98  -2.42
iter:  14 15:46:29  -133.768249c -3.70  -2.56
iter:  15 15:47:34  -133.812224c -3.62  -2.62
iter:  16 15:48:40  -133.775908c -3.84  -2.63
iter:  17 15:49:44  -133.736415c -4.18  -2.70
iter:  18 15:50:49  -133.737555c -4.54  -2.90
iter:  19 15:51:54  -133.733551c -4.44  -2.94
iter:  20 15:52:58  -133.735441c -4.75  -3.09
iter:  21 15:54:02  -133.735181c -5.42  -3.20
iter:  22 15:55:07  -133.735672c -5.08  -3.28
iter:  23 15:56:11  -133.735719c -5.31  -3.40
iter:  24 15:57:16  -133.733202c -5.46  -3.47
iter:  25 15:58:20  -133.732681c -5.73  -3.85
iter:  26 15:59:24  -133.732446c -6.24  -4.06c
iter:  27 16:00:29  -133.732369c -6.43  -4.10c
iter:  28 16:01:34  -133.732288c -6.71  -4.15c
iter:  29 16:02:39  -133.732333c -7.10  -4.23c
iter:  30 16:03:43  -133.732394c -7.18  -4.25c
iter:  31 16:04:48  -133.732389c -7.21  -4.17c
iter:  32 16:05:53  -133.732407c -7.56c -4.41c

Converged after 32 iterations.

Dipole moment: (-157.673551, -0.504776, 0.070442) |e|*Ang

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

Kinetic:       -226.237780
Potential:      +29.520017
External:        +0.000000
XC:             +67.630237
Entropy (-ST):   -2.599635
Local:           -3.345064
--------------------------
Free energy:   -135.032225
Extrapolated:  -133.732407

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44792    1.44377
  0   350     -0.41456    1.30054
  0   351     -0.39965    1.23131
  0   352     -0.37660    1.11977

  1   349     -0.39719    1.21964
  1   350     -0.37929    1.13299
  1   351     -0.36487    1.06159
  1   352     -0.35392    1.00696


Fermi level: -0.35253

No gap

Forces in eV/Ang:
  0 Au   -0.22860   -0.10907   -0.29265
  1 Pd    0.11678    0.20939    0.21749
  2 Pd   -0.03387    0.03431    0.18942
  3 Pd    0.06364    0.31307   -0.11779
  4 Pd   -0.11270    0.27410   -0.25592
  5 Pd   -0.19735    0.24912   -0.26356
  6 Pd    0.07410    0.44952   -0.26437
  7 Au   -0.45374    0.27434    0.00192
  8 Pd    0.11689    0.08511   -0.12289
  9 Au    0.36807    0.06664    0.32234
 10 Pd   -0.26456   -0.07815   -0.20577
 11 Pd    0.22312    0.01956    0.34396
 12 Au    0.08428    0.08382    0.19432
 13 Pd   -0.19583   -0.24170    0.07922
 14 Pd    0.07018   -0.06705    0.13518
 15 Au   -0.25338    0.06446   -0.05771
 16 Pd    0.07356   -0.22479   -0.00604
 17 Au    0.12517    0.05488    0.67997
 18 Pd    0.06385   -0.17187    0.36420
 19 Pd    0.29758   -0.15908    0.25793
 20 Pd   -0.16091    0.02056   -0.14212
 21 Pd   -0.10253    0.11233   -0.00905
 22 Au   -0.00180    0.00910    0.02537
 23 Pd   -0.23251   -0.12963   -0.41023
 24 Pd    0.07088   -0.09519    0.48816
 25 Pd    0.09256   -0.16952    0.31938
 26 Au    0.22225   -0.29993   -0.75244
 27 Pd   -0.03890   -0.24241    0.12423
 28 Au    0.26692   -0.12925   -0.69965
 29 Pd   -0.07399   -0.26504   -0.19931
 30 Pd   -0.15573   -0.19388    0.18357
 31 Pd   -0.01621   -0.12313   -0.02542
 32 Pd   -0.11339   -0.45395    0.25759
 33 Pd    0.10345    0.02911   -0.14269
 34 Pd    0.11530   -0.15569    0.10004
 35 Pd   -0.03976    0.18232   -0.30222
 36 Pd   -0.04633    0.16034   -0.13013
 37 Pd    0.07054    0.10186   -0.19285
 38 Pd   -0.09254    0.32236   -0.03837
 39 Pd   -0.09711   -0.07295    0.15570
 40 Au    0.04051   -0.00712    0.47955
 41 Pd    0.08684   -0.04718   -0.06709
 42 Pd    0.01597   -0.00264    0.31730
 43 Pd    0.20838   -0.13267    0.15964
 44 Pd   -0.03440    0.12967   -0.06017
 45 Pd   -0.07656    0.06130   -0.19147
 46 Pd    0.05245    0.26244   -0.44471

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.258026   -0.010907    9.970735    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087750    2.219584   10.021749    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584720    4.034280   10.838328    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799284    1.863511   10.807608    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269616    3.691818   11.613181    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465964    1.490676   11.612417    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.981075    3.342920   12.431723    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.133105    1.126757   12.458352    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702203    2.940038   13.265257    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.932135    0.739545   13.309780    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.356837    2.557271   14.076356    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610419    0.368397   14.131329    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.084500    2.207027   14.935751    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261303   -0.024170   14.924241    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799939    1.825499   15.749224    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.562769    4.037295   15.729935    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493055    1.443284   16.554489    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.293403    3.669896   16.623090    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184864    1.082136   17.410899    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003423    3.282059   17.400272    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879236    0.734937   18.179655    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680260    2.942760   18.192961    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587927    0.367351   19.015790    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.360042    2.552123   18.972229    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878346    4.387771   10.048816    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675700    6.578983   10.031938    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.200704    8.398146   10.744142    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379403    6.205254   10.831810    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.897951    8.048774   11.568808    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068673    5.836549   11.618842    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548465    7.675870   12.476517    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767230    5.484300   12.455618    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.269547    7.283421   13.303305    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496045    5.133083   13.263278    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.985195    6.946807   14.106937    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174503    4.781963   14.066711    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661812    6.611969   14.903307    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.878312    4.407476   14.897035    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374039    6.261730   15.731870    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168768    8.420845   15.751277    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.080123    5.862341   16.603048    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879942    8.056980   16.548384    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770448    5.496349   17.406209    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584875    7.681991   17.390444    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482259    5.143139   18.187850    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273229    7.334947   18.174719    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.978911    6.988620   18.968782    ( 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 16:07:35  -140.751212  -1.32
iter:   2 16:08:43  -152.260011  -1.52  -1.84
iter:   3 16:09:51  -136.790505  -1.91  -1.65
iter:   4 16:11:01  -134.813404  -2.49  -2.06
iter:   5 16:12:10  -134.548139  -2.82  -2.30
iter:   6 16:13:19  -134.503510c -2.87  -2.36
iter:   7 16:14:28  -134.146856  -3.40  -2.40
iter:   8 16:15:37  -134.130342  -3.68  -2.76
iter:   9 16:16:46  -134.125774c -4.22  -2.88
iter:  10 16:17:54  -134.122732c -4.49  -2.96
iter:  11 16:19:03  -134.129895c -4.44  -3.02
iter:  12 16:20:13  -134.116697c -4.46  -3.02
iter:  13 16:21:21  -134.117265c -4.97  -3.26
iter:  14 16:22:31  -134.116395c -5.16  -3.33
iter:  15 16:23:40  -134.115703c -5.22  -3.43
iter:  16 16:24:49  -134.115199c -5.28  -3.57
iter:  17 16:25:58  -134.116018c -5.60  -3.73
iter:  18 16:27:07  -134.114936c -5.98  -3.62
iter:  19 16:28:17  -134.114872c -6.26  -3.85
iter:  20 16:29:25  -134.114746c -6.24  -3.96
iter:  21 16:30:34  -134.114663c -6.45  -3.98
iter:  22 16:31:43  -134.114610c -6.74  -4.13c
iter:  23 16:32:52  -134.114635c -6.81  -4.20c
iter:  24 16:34:01  -134.114574c -7.03  -4.13c
iter:  25 16:35:11  -134.114579c -6.92  -4.26c
iter:  26 16:36:21  -134.114567c -7.21  -4.42c
iter:  27 16:37:32  -134.114586c -7.33  -4.41c
iter:  28 16:38:43  -134.114595c -7.57c -4.59c

Converged after 28 iterations.

Dipole moment: (-155.782442, 1.069375, 0.070161) |e|*Ang

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

Kinetic:       -231.157457
Potential:      +33.230099
External:        +0.000000
XC:             +68.453210
Entropy (-ST):   -2.593568
Local:           -3.343663
--------------------------
Free energy:   -135.411379
Extrapolated:  -134.114595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45090    1.42089
  0   350     -0.42215    1.29590
  0   351     -0.40150    1.19906
  0   352     -0.38585    1.12288

  1   349     -0.40592    1.22020
  1   350     -0.38404    1.11397
  1   351     -0.37116    1.04999
  1   352     -0.36250    1.00675


Fermi level: -0.36115

No gap

Forces in eV/Ang:
  0 Au   -0.04662   -0.08151   -0.00741
  1 Pd    0.04109    0.01506    0.19157
  2 Pd    0.01521    0.02903    0.04088
  3 Pd   -0.03463   -0.00554   -0.00768
  4 Pd   -0.06451    0.08923   -0.20471
  5 Pd   -0.13526    0.03706   -0.22617
  6 Pd   -0.05387   -0.04070    0.10044
  7 Au    0.10955   -0.08278   -0.05665
  8 Pd    0.01297    0.01251   -0.01246
  9 Au   -0.02323   -0.13485   -0.20869
 10 Pd   -0.03307    0.10791    0.11866
 11 Pd    0.03528   -0.01700   -0.03068
 12 Au   -0.11976    0.09806    0.04290
 13 Pd    0.04444    0.04154    0.02389
 14 Pd    0.07454    0.00247    0.09387
 15 Au    0.07554    0.05068   -0.01424
 16 Pd    0.09447   -0.02307   -0.00976
 17 Au    0.09920    0.09816    0.08726
 18 Pd    0.00715   -0.05658    0.19366
 19 Pd    0.16809   -0.05168    0.14013
 20 Pd   -0.03493    0.01281   -0.03632
 21 Pd   -0.01655    0.03029    0.01177
 22 Au   -0.03969    0.01334   -0.01317
 23 Pd   -0.24120   -0.13171   -0.14762
 24 Pd    0.08028    0.01110    0.14323
 25 Pd    0.14448   -0.18968    0.11267
 26 Au    0.02179   -0.04202   -0.14776
 27 Pd   -0.00193    0.02204    0.01646
 28 Au   -0.07362    0.08064   -0.28473
 29 Pd   -0.04050    0.07228   -0.17881
 30 Pd   -0.02999    0.03844    0.01610
 31 Pd   -0.00877    0.05052    0.08809
 32 Pd    0.07418    0.14376   -0.09267
 33 Pd   -0.01743   -0.04749    0.07163
 34 Pd    0.03588    0.00005   -0.06463
 35 Pd   -0.04030   -0.08189    0.13317
 36 Pd   -0.04109   -0.04582    0.01987
 37 Pd   -0.06470    0.04668    0.01059
 38 Pd   -0.02391   -0.10496    0.00984
 39 Pd   -0.02283   -0.02538   -0.02493
 40 Au   -0.01539   -0.20955    0.06854
 41 Pd    0.08185   -0.04313   -0.03822
 42 Pd    0.04493    0.01200    0.16618
 43 Pd    0.02593   -0.07064    0.17515
 44 Pd   -0.05015    0.08574   -0.04759
 45 Pd   -0.06544    0.01979   -0.01045
 46 Pd    0.05127    0.26162   -0.17019

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.247710   -0.022778    9.963658    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095045    2.225792   10.048824    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585784    4.038412   10.847140    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796574    1.869504   10.804208    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259662    3.708095   11.583752    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445920    1.500306   11.580309    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.976331    3.347684   12.437890    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.136323    1.122871   12.451751    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706204    2.943310   13.261189    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.937220    0.725149   13.292150    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.347348    2.568265   14.085903    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.619289    0.366819   14.135029    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.072246    2.220302   14.944904    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262358   -0.024427   14.928722    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.810167    1.824366   15.763097    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.566250    4.044604   15.727042    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505692    1.435810   16.553217    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.307688    3.682569   16.647746    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187056    1.071856   17.441331    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.029444    3.272625   17.422173    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871727    0.736875   18.172381    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676145    2.948693   18.194149    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.583235    0.369108   19.014785    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.326831    2.533930   18.946219    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889262    4.387053   10.075965    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694603    6.553148   10.051923    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.207974    8.386857   10.710855    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378351    6.202695   10.836375    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.894982    8.055486   11.520583    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062355    5.839400   11.593649    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541645    7.676264   12.482299    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765859    5.487610   12.465407    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.275838    7.290646   13.297905    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496197    5.128133   13.268648    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.991848    6.943510   14.101482    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168935    4.776230   14.075913    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.656012    6.609998   14.902876    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.872224    4.415111   14.894184    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369272    6.256264   15.732210    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164031    8.416322   15.751657    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.079179    5.837622   16.621258    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891381    8.050922   16.542479    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776055    5.497699   17.432425    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.592336    7.670895   17.414365    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.475649    5.155942   18.180994    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.263933    7.338567   18.169432    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.986035    7.024860   18.939394    ( 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 16:40:25  -136.090057  -1.90
iter:   2 16:41:36  -140.630095  -1.97  -2.11
iter:   3 16:42:48  -135.627796  -2.32  -1.91
iter:   4 16:43:59  -134.366996  -3.05  -2.22
iter:   5 16:45:10  -134.279204  -3.44  -2.66
iter:   6 16:46:20  -134.241546c -3.92  -2.77
iter:   7 16:47:31  -134.231094c -4.23  -3.01
iter:   8 16:48:42  -134.229019c -4.39  -3.13
iter:   9 16:49:52  -134.227959c -4.85  -3.25
iter:  10 16:51:03  -134.226535c -4.99  -3.35
iter:  11 16:52:14  -134.226340c -5.04  -3.52
iter:  12 16:53:24  -134.227078c -5.53  -3.65
iter:  13 16:54:35  -134.226724c -5.65  -3.59
iter:  14 16:55:45  -134.225977c -5.98  -3.63
iter:  15 16:56:55  -134.225842c -5.84  -3.84
iter:  16 16:58:06  -134.225814c -6.16  -4.06c
iter:  17 16:59:15  -134.225796c -6.63  -4.21c
iter:  18 17:00:25  -134.225804c -6.74  -4.27c
iter:  19 17:01:35  -134.225839c -6.93  -4.27c
iter:  20 17:02:45  -134.225776c -7.07  -4.18c
iter:  21 17:03:56  -134.225765c -7.25  -4.40c
iter:  22 17:05:06  -134.225773c -7.38  -4.51c
iter:  23 17:06:17  -134.225777c -7.55c -4.62c

Converged after 23 iterations.

Dipole moment: (-155.071231, 1.341413, 0.068820) |e|*Ang

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

Kinetic:       -232.527372
Potential:      +34.232208
External:        +0.000000
XC:             +68.719733
Entropy (-ST):   -2.575568
Local:           -3.362562
--------------------------
Free energy:   -135.513561
Extrapolated:  -134.225777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45720    1.41160
  0   350     -0.42776    1.28248
  0   351     -0.40509    1.17520
  0   352     -0.39697    1.13556

  1   349     -0.41804    1.23715
  1   350     -0.39074    1.10487
  1   351     -0.37945    1.04878
  1   352     -0.36987    1.00089


Fermi level: -0.36969

No gap

Forces in eV/Ang:
  0 Au    0.00032   -0.03963    0.04589
  1 Pd    0.00337   -0.01968    0.07500
  2 Pd    0.02106   -0.00495   -0.00137
  3 Pd   -0.04786   -0.04044   -0.01316
  4 Pd   -0.00826   -0.04644   -0.05388
  5 Pd    0.03795   -0.01177   -0.08665
  6 Pd   -0.07282   -0.06862    0.18638
  7 Au   -0.02063   -0.01499    0.01064
  8 Pd   -0.07018   -0.05423    0.04643
  9 Au   -0.03506   -0.01266   -0.05601
 10 Pd    0.06972    0.00704   -0.01532
 11 Pd   -0.03639    0.01192   -0.12776
 12 Au    0.01116   -0.05974    0.03847
 13 Pd    0.07572    0.04579    0.02148
 14 Pd   -0.00796   -0.01454   -0.08858
 15 Au    0.01613   -0.01214    0.05622
 16 Pd    0.05511    0.00877   -0.05006
 17 Au    0.03351   -0.03610    0.05460
 18 Pd   -0.00642    0.03442    0.07005
 19 Pd    0.04192   -0.02364    0.05828
 20 Pd    0.00507    0.00708   -0.00394
 21 Pd    0.02853    0.01193    0.01729
 22 Au   -0.04623    0.01783   -0.01908
 23 Pd   -0.14828   -0.04405   -0.00395
 24 Pd    0.05207    0.03103    0.02827
 25 Pd    0.08994   -0.12412    0.02054
 26 Au   -0.06104    0.01329   -0.11886
 27 Pd    0.01645    0.08382   -0.00276
 28 Au   -0.02158    0.02273   -0.15482
 29 Pd   -0.00657    0.05474   -0.06045
 30 Pd   -0.01290    0.08841   -0.00458
 31 Pd   -0.03851    0.08544    0.08833
 32 Pd    0.05057    0.08335   -0.07959
 33 Pd    0.00589    0.03640    0.04343
 34 Pd   -0.03615    0.02504   -0.06806
 35 Pd   -0.03653    0.00237    0.02827
 36 Pd    0.01596   -0.03848    0.07689
 37 Pd   -0.01468   -0.03195    0.09740
 38 Pd    0.02085   -0.04745   -0.02983
 39 Pd    0.04481   -0.00264   -0.07404
 40 Au    0.04808   -0.02782   -0.01624
 41 Pd    0.02476   -0.03242   -0.08137
 42 Pd    0.02220    0.00306    0.06646
 43 Pd   -0.04460    0.01198    0.08599
 44 Pd   -0.01994   -0.00372    0.02069
 45 Pd    0.00716   -0.02432    0.02323
 46 Pd   -0.00643    0.15209   -0.03792

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.242065   -0.033396    9.964901    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099091    2.227148   10.070529    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588783    4.039400   10.851746    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789528    1.868894   10.800024    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254099    3.709572   11.563897    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442794    1.504307   11.554837    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965174    3.344057   12.463738    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.129785    1.122282   12.451142    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698702    2.937518   13.265224    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.937645    0.719351   13.281745    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.351489    2.572038   14.084715    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.619271    0.368205   14.121552    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.070719    2.216961   14.955346    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271484   -0.020461   14.934049    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813074    1.821241   15.756368    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.567085    4.045909   15.733520    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518401    1.432331   16.545611    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.318384    3.682104   16.670494    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187508    1.071660   17.464924    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.046915    3.264565   17.440231    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.868362    0.738724   18.168003    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677822    2.953470   18.196905    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.575106    0.372313   19.011999    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.292538    2.520418   18.933007    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900951    4.390267   10.093808    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.714503    6.525339   10.064611    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.203914    8.382012   10.675407    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379955    6.211323   10.838736    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.893677    8.059581   11.475700    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058609    5.845411   11.574814    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535998    7.687002   12.485404    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759760    5.499597   12.480910    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283925    7.300219   13.287449    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498144    5.132008   13.275118    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.990040    6.944413   14.091038    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.161514    4.776572   14.079836    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655927    6.605518   14.912357    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868877    4.414082   14.905160    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369747    6.251029   15.727678    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167881    8.413730   15.742828    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.086136    5.825557   16.629769    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.899513    8.043852   16.528282    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781202    5.498546   17.453656    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.590539    7.667639   17.436020    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470310    5.160899   18.181099    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.261149    7.336907   18.169064    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.987970    7.060985   18.919893    ( 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 17:07:59  -135.001317  -2.14
iter:   2 17:09:10  -138.010154  -2.29  -2.30
iter:   3 17:10:20  -134.962751  -2.61  -2.02
iter:   4 17:11:31  -134.316217  -3.39  -2.38
iter:   5 17:12:41  -134.297013  -3.85  -2.96
iter:   6 17:13:51  -134.287250c -4.32  -3.00
iter:   7 17:15:02  -134.283367c -4.51  -3.18
iter:   8 17:16:12  -134.282319c -4.71  -3.29
iter:   9 17:17:22  -134.283763c -5.02  -3.41
iter:  10 17:18:32  -134.281833c -5.21  -3.41
iter:  11 17:19:44  -134.280924c -5.46  -3.54
iter:  12 17:20:54  -134.280809c -5.47  -3.73
iter:  13 17:22:04  -134.280590c -6.02  -3.74
iter:  14 17:23:14  -134.280459c -6.21  -3.88
iter:  15 17:24:25  -134.280591c -6.20  -3.97
iter:  16 17:25:35  -134.280320c -6.37  -3.93
iter:  17 17:26:47  -134.280307c -6.63  -4.23c
iter:  18 17:27:57  -134.280312c -7.05  -4.34c
iter:  19 17:29:07  -134.280336c -7.08  -4.35c
iter:  20 17:30:17  -134.280367c -7.17  -4.49c
iter:  21 17:31:27  -134.280399c -7.44c -4.60c

Converged after 21 iterations.

Dipole moment: (-154.526062, 1.603160, 0.069057) |e|*Ang

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

Kinetic:       -233.613953
Potential:      +35.027554
External:        +0.000000
XC:             +68.934380
Entropy (-ST):   -2.557450
Local:           -3.349655
--------------------------
Free energy:   -135.559125
Extrapolated:  -134.280399

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46446    1.40413
  0   350     -0.43408    1.26981
  0   351     -0.41470    1.17783
  0   352     -0.40552    1.13305

  1   349     -0.43052    1.25322
  1   350     -0.39840    1.09794
  1   351     -0.38737    1.04310
  1   352     -0.37874    0.99994


Fermi level: -0.37875

No gap

Forces in eV/Ang:
  0 Au    0.00560   -0.00140    0.02269
  1 Pd   -0.00476   -0.00693    0.00441
  2 Pd    0.01343   -0.04666    0.04165
  3 Pd   -0.03205   -0.02937    0.00490
  4 Pd    0.01473   -0.02870    0.02344
  5 Pd    0.03752   -0.01382   -0.02111
  6 Pd   -0.03416   -0.00223    0.09457
  7 Au   -0.00998   -0.01477    0.03009
  8 Pd   -0.02044    0.00045    0.01409
  9 Au   -0.04930   -0.00758   -0.08194
 10 Pd    0.03421    0.00887   -0.03737
 11 Pd   -0.00715   -0.00576   -0.11241
 12 Au    0.01668   -0.05375    0.06350
 13 Pd    0.02975   -0.01073    0.02135
 14 Pd    0.00302   -0.02431   -0.05721
 15 Au    0.02931   -0.06019    0.02972
 16 Pd   -0.01923   -0.00475   -0.08758
 17 Au    0.01093   -0.03793   -0.00059
 18 Pd    0.00213    0.02238    0.01208
 19 Pd   -0.02745    0.00748    0.00833
 20 Pd    0.01553    0.02608   -0.03063
 21 Pd   -0.00088   -0.01646   -0.00602
 22 Au   -0.03926    0.01790   -0.02405
 23 Pd   -0.03394    0.02408    0.09735
 24 Pd   -0.00024    0.00346    0.03753
 25 Pd    0.02644   -0.03940   -0.02600
 26 Au   -0.03633    0.04409   -0.06039
 27 Pd    0.03595    0.03164    0.00718
 28 Au   -0.01014   -0.00261   -0.08385
 29 Pd    0.01274    0.00434   -0.00080
 30 Pd   -0.01601    0.04685    0.01381
 31 Pd   -0.02592    0.02469    0.06193
 32 Pd    0.00532    0.04252   -0.06301
 33 Pd   -0.01995    0.03362   -0.00558
 34 Pd   -0.03301    0.01001   -0.05332
 35 Pd   -0.00532    0.01721   -0.00006
 36 Pd    0.03728    0.01522    0.05215
 37 Pd   -0.00408   -0.02417    0.10143
 38 Pd    0.05187    0.00747    0.01009
 39 Pd    0.04737   -0.02940   -0.01932
 40 Au    0.03151    0.04365   -0.04877
 41 Pd    0.00369    0.02284   -0.08753
 42 Pd   -0.01405    0.01031    0.03356
 43 Pd   -0.02927    0.04562    0.01447
 44 Pd    0.02165   -0.03015    0.04512
 45 Pd    0.02851   -0.03164   -0.01186
 46 Pd   -0.04239    0.01650    0.03993

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.239146   -0.038819    9.966891    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100967    2.227922   10.082265    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591726    4.033626   10.860909    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782480    1.865993   10.798731    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252814    3.708913   11.556315    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.443808    1.505478   11.538681    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956301    3.344279   12.485603    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.126002    1.119894   12.454308    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694354    2.936538   13.267596    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.932122    0.714414   13.264635    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.355695    2.576006   14.080017    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.620045    0.367574   14.102466    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.070946    2.210390   14.969481    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278300   -0.021354   14.939587    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.816107    1.816472   15.748481    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.571637    4.038817   15.739201    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521498    1.429003   16.530416    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.325621    3.678536   16.682344    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188419    1.072916   17.479146    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.052756    3.261474   17.450726    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.868134    0.743404   18.160841    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677352    2.953643   18.197018    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.566252    0.376157   19.007570    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.271785    2.516812   18.938367    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.906230    4.391427   10.109750    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.727386    6.506992   10.068344    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.198998    8.384632   10.649436    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385415    6.217611   10.841435    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.891877    8.061211   11.441295    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058218    5.847752   11.564785    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.530625    7.696682   12.489593    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.753937    5.507022   12.495991    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287858    7.309477   13.274851    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496050    5.137331   13.276788    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.985969    6.945317   14.079534    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.157590    4.778639   14.081834    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660325    6.606406   14.922429    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866479    4.411653   14.922336    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376499    6.250338   15.727774    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174979    8.407841   15.737760    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.092714    5.824449   16.628989    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904417    8.044032   16.510295    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781595    5.500502   17.469548    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587322    7.671310   17.448597    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470771    5.160241   18.186500    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.262865    7.332501   18.166032    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.983599    7.080279   18.914448    ( 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 17:33:08  -134.494610  -2.41
iter:   2 17:34:16  -135.485091  -2.85  -2.60
iter:   3 17:35:24  -134.489216  -3.14  -2.23
iter:   4 17:36:33  -134.312451  -3.91  -2.63
iter:   5 17:37:41  -134.309697c -4.39  -3.16
iter:   6 17:38:50  -134.306035c -4.57  -3.22
iter:   7 17:39:58  -134.305366c -4.73  -3.37
iter:   8 17:41:07  -134.304671c -5.16  -3.49
iter:   9 17:42:16  -134.305175c -5.24  -3.61
iter:  10 17:43:24  -134.304624c -5.41  -3.60
iter:  11 17:44:33  -134.304022c -5.86  -3.73
iter:  12 17:45:41  -134.303912c -6.12  -3.92
iter:  13 17:46:49  -134.303876c -6.17  -3.98
iter:  14 17:47:57  -134.303779c -6.36  -4.14c
iter:  15 17:49:06  -134.303772c -6.59  -4.29c
iter:  16 17:50:15  -134.303811c -6.78  -4.41c
iter:  17 17:51:24  -134.303756c -7.07  -4.22c
iter:  18 17:52:32  -134.303745c -7.29  -4.52c
iter:  19 17:53:40  -134.303763c -7.36  -4.57c
iter:  20 17:54:49  -134.303764c -7.52c -4.63c

Converged after 20 iterations.

Dipole moment: (-154.650060, 2.016920, 0.069014) |e|*Ang

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

Kinetic:       -234.641886
Potential:      +35.858579
External:        +0.000000
XC:             +69.097480
Entropy (-ST):   -2.546275
Local:           -3.344799
--------------------------
Free energy:   -135.576901
Extrapolated:  -134.303764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46912    1.40152
  0   350     -0.43805    1.26373
  0   351     -0.42278    1.19136
  0   352     -0.41026    1.13039

  1   349     -0.43839    1.26529
  1   350     -0.40264    1.09276
  1   351     -0.39161    1.03787
  1   352     -0.38407    1.00018


Fermi level: -0.38403

No gap

Forces in eV/Ang:
  0 Au    0.00008    0.01402    0.00515
  1 Pd   -0.01530    0.01663   -0.01735
  2 Pd   -0.00497   -0.03117    0.04199
  3 Pd    0.00053    0.00332    0.01228
  4 Pd    0.02619   -0.00881    0.06428
  5 Pd    0.01854   -0.01949    0.02301
  6 Pd    0.00388    0.01878    0.01993
  7 Au   -0.00550    0.01259    0.02972
  8 Pd   -0.00544    0.01089    0.00996
  9 Au   -0.01511    0.01630   -0.02718
 10 Pd    0.00901    0.00398   -0.03660
 11 Pd   -0.01689   -0.00033   -0.07694
 12 Au    0.01859   -0.03986    0.03055
 13 Pd    0.00128   -0.02575    0.01095
 14 Pd   -0.00736   -0.02178   -0.05623
 15 Au    0.02544   -0.00512    0.00778
 16 Pd   -0.02009    0.00711   -0.01913
 17 Au   -0.02267   -0.01782   -0.00320
 18 Pd   -0.01670    0.00190   -0.01111
 19 Pd   -0.05288    0.03650   -0.00910
 20 Pd    0.01321    0.01392   -0.03483
 21 Pd   -0.01899   -0.01550   -0.02210
 22 Au   -0.02308    0.01313   -0.03996
 23 Pd    0.04098    0.04030    0.06352
 24 Pd   -0.01898   -0.02009    0.04164
 25 Pd   -0.00842    0.00837   -0.01032
 26 Au   -0.00245    0.02128   -0.02806
 27 Pd    0.01710   -0.01603    0.00674
 28 Au    0.00814   -0.03155   -0.03639
 29 Pd    0.01313   -0.00316    0.03193
 30 Pd   -0.01411   -0.02108   -0.01113
 31 Pd    0.00340   -0.00709    0.02268
 32 Pd   -0.02855   -0.01833   -0.01004
 33 Pd   -0.01779    0.03157    0.00610
 34 Pd   -0.00385    0.00165   -0.02665
 35 Pd    0.00517    0.02024   -0.00232
 36 Pd    0.03096   -0.00274    0.02516
 37 Pd    0.02971   -0.00279    0.05644
 38 Pd    0.02411    0.00081    0.01627
 39 Pd    0.02879   -0.00920   -0.01388
 40 Au    0.01787    0.04727   -0.03488
 41 Pd   -0.01484    0.02406   -0.01814
 42 Pd   -0.00827    0.01645    0.00257
 43 Pd   -0.00111    0.02925   -0.01585
 44 Pd    0.02558   -0.02311    0.02235
 45 Pd    0.02022   -0.01222   -0.01250
 46 Pd   -0.04431   -0.05390    0.03686

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.238535   -0.038715    9.968429    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099550    2.229941   10.083708    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591908    4.028724   10.867983    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780651    1.865300   10.800003    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255542    3.707649   11.561668    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445976    1.503163   11.536886    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954263    3.345606   12.494275    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.125477    1.120225   12.458390    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692354    2.937358   13.269644    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.928504    0.714625   13.256151    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.358122    2.577989   14.075281    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.617827    0.367380   14.087860    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.072644    2.204226   14.976318    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280672   -0.024013   14.942220    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.816063    1.812806   15.739742    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.576457    4.037007   15.741591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520406    1.429394   16.524777    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.324811    3.675898   16.684461    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186425    1.073441   17.481696    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.048187    3.265175   17.452532    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.869724    0.746138   18.154994    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675054    2.951884   18.194445    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.561144    0.378722   19.001475    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.270864    2.520266   18.946838    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.905583    4.389466   10.118591    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.730102    6.502819   10.068265    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.197294    8.387903   10.640013    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388724    6.217665   10.842760    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.891770    8.058267   11.428162    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059583    5.848807   11.565658    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.527711    7.696817   12.488878    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752979    5.508494   12.502801    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.285862    7.310675   13.269937    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493268    5.142255   13.278702    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.984588    6.945996   14.073102    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.157060    4.780965   14.083134    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.664960    6.605561   14.928231    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869245    4.410815   14.933548    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380881    6.249107   15.729729    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.180189    8.405479   15.734282    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.096401    5.828805   16.624329    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904031    8.046667   16.503931    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781025    5.503034   17.473990    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586253    7.675468   17.450415    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473684    5.157567   18.190242    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.265469    7.330035   18.164150    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.977404    7.079417   18.917207    ( 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 17:56:28  -134.370836  -3.04
iter:   2 17:57:37  -135.321954  -3.22  -2.84
iter:   3 17:58:45  -134.314185  -3.57  -2.24
iter:   4 17:59:53  -134.313000  -4.60  -3.42
iter:   5 18:01:02  -134.312861c -5.04  -3.51
iter:   6 18:02:11  -134.312296c -5.30  -3.58
iter:   7 18:03:19  -134.312125c -5.43  -3.67
iter:   8 18:04:27  -134.312208c -5.73  -3.83
iter:   9 18:05:36  -134.312480c -5.88  -3.86
iter:  10 18:06:44  -134.311815c -6.12  -3.79
iter:  11 18:07:52  -134.311777c -6.34  -4.18c
iter:  12 18:08:59  -134.311728c -6.58  -4.29c
iter:  13 18:10:07  -134.311731c -6.98  -4.37c
iter:  14 18:11:16  -134.311702c -7.06  -4.45c
iter:  15 18:12:24  -134.311707c -6.99  -4.53c
iter:  16 18:13:32  -134.311694c -7.47c -4.51c

Converged after 16 iterations.

Dipole moment: (-154.892875, 2.194065, 0.070153) |e|*Ang

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

Kinetic:       -234.827259
Potential:      +36.019200
External:        +0.000000
XC:             +69.111725
Entropy (-ST):   -2.545409
Local:           -3.342655
--------------------------
Free energy:   -135.584399
Extrapolated:  -134.311694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47009    1.40235
  0   350     -0.43921    1.26554
  0   351     -0.42515    1.19902
  0   352     -0.41179    1.13414

  1   349     -0.43974    1.26797
  1   350     -0.40305    1.09100
  1   351     -0.39214    1.03668
  1   352     -0.38477    0.99982


Fermi level: -0.38480

No gap

Forces in eV/Ang:
  0 Au    0.00326    0.01028    0.00329
  1 Pd   -0.01447    0.01831   -0.00355
  2 Pd   -0.00360    0.00035    0.02831
  3 Pd    0.00938    0.00738    0.00591
  4 Pd    0.00977    0.01020    0.05349
  5 Pd    0.00248   -0.01442    0.02267
  6 Pd    0.01205    0.01809    0.00854
  7 Au    0.00159    0.00136    0.00581
  8 Pd    0.00526    0.01442    0.01056
  9 Au   -0.00125   -0.00151   -0.01432
 10 Pd   -0.00777    0.00116   -0.00864
 11 Pd   -0.00099   -0.01221   -0.02145
 12 Au    0.00258    0.00284    0.00313
 13 Pd   -0.02308   -0.02168   -0.00303
 14 Pd    0.00355    0.00187   -0.02790
 15 Au    0.00623    0.00719    0.00095
 16 Pd   -0.00858    0.00508   -0.00059
 17 Au   -0.00716    0.00657   -0.00859
 18 Pd   -0.01271   -0.01471   -0.00219
 19 Pd   -0.02826    0.02561   -0.00074
 20 Pd   -0.00869    0.00196   -0.02998
 21 Pd   -0.01484    0.00236   -0.02605
 22 Au   -0.00691    0.00207   -0.02868
 23 Pd    0.02693    0.01636    0.02326
 24 Pd   -0.01140   -0.01284    0.02832
 25 Pd   -0.00533   -0.00551   -0.00195
 26 Au    0.00454    0.00054   -0.01044
 27 Pd    0.00150   -0.02471   -0.00036
 28 Au   -0.00067   -0.02421   -0.01695
 29 Pd    0.00316    0.00410    0.02549
 30 Pd   -0.00124   -0.02897   -0.01076
 31 Pd    0.01045   -0.01406    0.00694
 32 Pd   -0.02105   -0.02006    0.00917
 33 Pd   -0.00243    0.00879    0.00826
 34 Pd    0.01685    0.00335   -0.00990
 35 Pd    0.01429    0.00267    0.01130
 36 Pd    0.00142    0.01286    0.00662
 37 Pd    0.02188    0.00492    0.00776
 38 Pd    0.01130    0.00719    0.01686
 39 Pd   -0.00109   -0.00936   -0.01315
 40 Au   -0.00422    0.02056   -0.01782
 41 Pd   -0.00136    0.00339    0.00204
 42 Pd    0.00693    0.01747    0.00346
 43 Pd    0.01375   -0.00117   -0.01145
 44 Pd    0.00766    0.00344    0.01318
 45 Pd    0.00476    0.00405   -0.01152
 46 Pd   -0.02313   -0.03762    0.01391

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.239085   -0.037344    9.969987    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096927    2.232889   10.083984    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591690    4.027164   10.874261    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781003    1.865500   10.801270    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257785    3.708277   11.571024    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447428    1.500058   11.539230    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954794    3.347889   12.499844    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.125899    1.119953   12.460505    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692051    2.939428   13.272205    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.926469    0.714078   13.250364    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.358371    2.578943   14.072726    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616766    0.365426   14.079098    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.073440    2.202447   14.979104    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278582   -0.027573   14.942650    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.816623    1.811990   15.732420    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.579197    4.037027   15.742909    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518984    1.430416   16.522235    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.323832    3.675807   16.683453    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183962    1.071779   17.482369    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.042703    3.269974   17.453180    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.869026    0.747367   18.148791    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672453    2.951684   18.189906    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.558228    0.379910   18.995296    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.273566    2.523529   18.953475    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.903994    4.387334   10.125266    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.730744    6.499876   10.067664    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.196759    8.389446   10.635457    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390192    6.214868   10.842984    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.891116    8.054173   11.421121    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060487    5.850313   11.569393    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.526716    7.693544   12.487049    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.753902    5.507530   12.506644    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.282675    7.309285   13.268841    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491980    5.145179   13.280781    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.986285    6.947026   14.069052    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.158873    4.781845   14.085725    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666688    6.607111   14.931637    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.872982    4.410940   14.939013    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384303    6.249366   15.732756    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.181980    8.403216   15.730727    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.097114    5.833008   16.619637    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903930    8.047839   16.501481    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781973    5.506434   17.476169    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587451    7.676788   17.449751    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.475610    5.157156   18.193680    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267107    7.329619   18.162093    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.971991    7.074509   18.920341    ( 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 18:15:13  -134.469724  -3.21
iter:   2 18:16:21  -136.594752  -2.86  -2.66
iter:   3 18:17:30  -134.327296  -3.21  -2.07
iter:   4 18:18:39  -134.317148  -4.46  -3.17
iter:   5 18:19:44  -134.315721c -5.10  -3.43
iter:   6 18:20:46  -134.315149c -5.48  -3.58
iter:   7 18:21:56  -134.314989c -5.68  -3.71
iter:   8 18:23:05  -134.314940c -5.66  -3.82
iter:   9 18:24:13  -134.314896c -6.23  -4.02c
iter:  10 18:25:21  -134.314863c -6.19  -4.10c
iter:  11 18:26:29  -134.314707c -6.56  -4.10c
iter:  12 18:27:38  -134.314658c -6.82  -4.23c
iter:  13 18:28:46  -134.314628c -7.09  -4.42c
iter:  14 18:29:54  -134.314630c -7.25  -4.52c
iter:  15 18:31:02  -134.314641c -7.27  -4.64c
iter:  16 18:32:10  -134.314652c -7.63c -4.81c

Converged after 16 iterations.

Dipole moment: (-154.985380, 2.217192, 0.072378) |e|*Ang

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

Kinetic:       -234.646808
Potential:      +35.889782
External:        +0.000000
XC:             +69.065812
Entropy (-ST):   -2.546239
Local:           -3.350318
--------------------------
Free energy:   -135.587771
Extrapolated:  -134.314652

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46999    1.40401
  0   350     -0.43926    1.26803
  0   351     -0.42575    1.20427
  0   352     -0.41243    1.13969

  1   349     -0.43916    1.26756
  1   350     -0.40228    1.08961
  1   351     -0.39180    1.03746
  1   352     -0.38427    0.99979


Fermi level: -0.38431

No gap

Forces in eV/Ang:
  0 Au    0.00080   -0.00302   -0.00371
  1 Pd   -0.00888    0.01380    0.01128
  2 Pd    0.00411    0.00040    0.01268
  3 Pd    0.00965    0.00002    0.00184
  4 Pd    0.00133    0.00888    0.03012
  5 Pd   -0.00997   -0.00602    0.01160
  6 Pd    0.00995    0.00093    0.00033
  7 Au    0.00318   -0.00448   -0.00014
  8 Pd    0.00733   -0.00265    0.00302
  9 Au    0.00530   -0.00659   -0.00212
 10 Pd   -0.00976   -0.00698    0.01140
 11 Pd    0.00147   -0.00499    0.00463
 12 Au   -0.00648    0.00357   -0.00295
 13 Pd   -0.01481    0.00264   -0.01199
 14 Pd   -0.00019    0.00412   -0.00638
 15 Au    0.00298    0.02109    0.00139
 16 Pd    0.00246    0.00366    0.00358
 17 Au   -0.00761    0.00357    0.00517
 18 Pd   -0.01092   -0.00188   -0.00666
 19 Pd   -0.00335    0.00856   -0.00076
 20 Pd   -0.00768   -0.00282   -0.02588
 21 Pd   -0.00220    0.00691   -0.01766
 22 Au   -0.00362   -0.00160   -0.01659
 23 Pd    0.00093   -0.00041   -0.01439
 24 Pd   -0.00496   -0.00231    0.01270
 25 Pd    0.00170   -0.00801   -0.00267
 26 Au    0.00378   -0.00869   -0.00637
 27 Pd   -0.00176   -0.01205   -0.00950
 28 Au    0.00078   -0.00807   -0.01318
 29 Pd   -0.00382    0.00403    0.01209
 30 Pd    0.00245   -0.01792   -0.01150
 31 Pd    0.00854   -0.00372    0.00078
 32 Pd   -0.00456   -0.01158    0.00987
 33 Pd    0.00706   -0.00220    0.02012
 34 Pd    0.01509    0.00209    0.00047
 35 Pd    0.00988    0.00253    0.01151
 36 Pd   -0.00490    0.00250   -0.00516
 37 Pd    0.00889    0.01111   -0.00299
 38 Pd   -0.01182   -0.00176    0.00253
 39 Pd   -0.01198    0.01175   -0.02183
 40 Au    0.00552   -0.00081   -0.00096
 41 Pd    0.00048    0.00057    0.00758
 42 Pd    0.00529    0.00897    0.00470
 43 Pd    0.01167   -0.01043   -0.00227
 44 Pd   -0.00154    0.00620    0.00576
 45 Pd   -0.00329    0.00962    0.00256
 46 Pd   -0.00365   -0.00458   -0.00616

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    38.626    38.625   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    141.054   141.054   1.3% ||
Hamiltonian:                                22.119     0.140   0.0% |
 Atomic:                                     2.183     1.015   0.0% |
  XC Correction:                             1.169     1.169   0.0% |
 Calculate atomic Hamiltonians:             13.413    13.413   0.1% |
 Communicate:                                0.030     0.030   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.061     0.061   0.0% |
 XC 3D grid:                                 6.289     6.289   0.1% |
LCAO initialization:                       111.144     0.383   0.0% |
 LCAO eigensolver:                           6.389     0.002   0.0% |
  Calculate projections:                     0.061     0.061   0.0% |
  DenseAtomicCorrection:                     0.040     0.040   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.405     0.405   0.0% |
  Potential matrix:                          5.840     5.840   0.1% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                             103.025   103.025   0.9% |
 Set positions (LCAO WFS):                   1.347     0.291   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.737     0.737   0.0% |
  ST tci:                                    0.252     0.252   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.633     0.633   0.0% |
Redistribute:                                0.067     0.067   0.0% |
SCF-cycle:                               10623.949   557.412   5.1% |-|
 Davidson:                                8711.788  1642.173  14.9% |-----|
  Apply H:                                 913.205   895.297   8.1% |--|
   HMM T:                                   17.909    17.909   0.2% |
  Subspace diag:                          1516.187     0.046   0.0% |
   calc_h_matrix:                         1134.698   240.619   2.2% ||
    Apply H:                               894.079   874.766   8.0% |--|
     HMM T:                                 19.312    19.312   0.2% |
   diagonalize:                             25.250    25.250   0.2% |
   rotate_psi:                             356.193   356.193   3.2% ||
  calc. matrices:                         3244.235  1445.007  13.1% |----|
   Apply H:                               1799.228  1763.530  16.0% |-----|
    HMM T:                                  35.698    35.698   0.3% |
  diagonalize:                             684.327   684.327   6.2% |-|
  rotate_psi:                              711.662   711.662   6.5% |--|
 Density:                                  872.511     0.009   0.0% |
  Atomic density matrices:                   2.142     2.142   0.0% |
  Mix:                                     336.545   336.545   3.1% ||
  Multipole moments:                         0.148     0.148   0.0% |
  Pseudo density:                          533.667   533.659   4.9% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              449.807     2.594   0.0% |
  Atomic:                                   55.783    30.919   0.3% |
   XC Correction:                           24.864    24.864   0.2% |
  Calculate atomic Hamiltonians:           267.845   267.845   2.4% ||
  Communicate:                               0.177     0.177   0.0% |
  Poisson:                                   1.342     1.342   0.0% |
  XC 3D grid:                              122.066   122.066   1.1% |
 Orthonormalize:                            32.431     0.004   0.0% |
  calc_s_matrix:                             5.234     5.234   0.0% |
  inverse-cholesky:                          0.469     0.469   0.0% |
  projections:                              18.079    18.079   0.2% |
  rotate_psi_s:                              8.645     8.645   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      54.163    54.163   0.5% |
-------------------------------------------------------------------
Total:                                             10991.757 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 18:32:31 2023
