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

User:   lacmarco@node040.cluster
Date:   Wed Mar 22 17:23:57 2023
Arch:   x86_64
Pid:    74650
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: 222.29 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     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PAu            PPd                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Au          
                AAu    Pd       Au                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     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 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 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 Au     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 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 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 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:27:40  -174.807873
iter:   2 17:28:56  -163.416376  -1.27  -1.20
iter:   3 17:30:12  -162.284040  -1.58  -1.27
iter:   4 17:31:28  -180.149442  -1.05  -1.28
iter:   5 17:32:43  -154.210739  -0.77  -1.26
iter:   6 17:33:59  -144.180604  -1.49  -1.60
iter:   7 17:35:15  -137.953802  -1.75  -1.76
iter:   8 17:36:32  -136.723883  -2.30  -1.80
iter:   9 17:37:49  -135.938371  -2.12  -1.90
iter:  10 17:39:06  -134.946279  -2.51  -1.98
iter:  11 17:40:22  -134.686892  -3.02  -2.11
iter:  12 17:41:28  -134.644160c -3.11  -2.16
iter:  13 17:42:26  -134.614606c -3.14  -2.22
iter:  14 17:43:24  -134.395677c -2.96  -2.23
iter:  15 17:44:36  -134.473645c -3.37  -2.36
iter:  16 17:45:58  -134.310194c -3.40  -2.43
iter:  17 17:47:21  -134.274040c -3.97  -2.55
iter:  18 17:48:43  -134.275183c -3.70  -2.68
iter:  19 17:50:05  -134.262872c -4.20  -2.77
iter:  20 17:51:28  -134.251259c -4.40  -2.90
iter:  21 17:52:50  -134.247930c -4.30  -3.02
iter:  22 17:54:05  -134.242034c -4.82  -3.12
iter:  23 17:55:23  -134.241675c -5.11  -3.32
iter:  24 17:56:39  -134.240341c -5.44  -3.44
iter:  25 17:57:56  -134.241765c -5.35  -3.57
iter:  26 17:59:12  -134.240033c -6.06  -3.64
iter:  27 18:00:29  -134.240444c -6.32  -3.74
iter:  28 18:01:45  -134.240529c -5.99  -3.81
iter:  29 18:03:01  -134.240644c -6.32  -3.87
iter:  30 18:04:18  -134.240403c -6.59  -3.98
iter:  31 18:05:35  -134.240630c -6.74  -4.06c
iter:  32 18:06:51  -134.240176c -6.41  -4.19c
iter:  33 18:08:07  -134.240526c -6.98  -4.29c
iter:  34 18:09:23  -134.240374c -7.50c -4.32c

Converged after 34 iterations.

Dipole moment: (-156.739337, 0.879821, 0.068056) |e|*Ang

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

Kinetic:       -228.078715
Potential:      +29.368565
External:        +0.000000
XC:             +69.130079
Entropy (-ST):   -2.628221
Local:           -3.346192
--------------------------
Free energy:   -135.554485
Extrapolated:  -134.240374

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49849    1.52286
  0   350     -0.47628    1.43755
  0   351     -0.45636    1.35366
  0   352     -0.41606    1.16655

  1   349     -0.42130    1.19193
  1   350     -0.41469    1.15986
  1   351     -0.39103    1.04295
  1   352     -0.38273    1.00146


Fermi level: -0.38244

No gap

Forces in eV/Ang:
  0 Pd    0.22431   -0.03043    0.16367
  1 Pd    0.12261   -0.15970    0.32118
  2 Au    0.15165   -0.15531   -0.43128
  3 Pd   -0.19297   -0.20379    0.08468
  4 Au    0.26576    0.15704   -0.54429
  5 Au   -0.18435   -0.07020   -0.62876
  6 Pd   -0.02139   -0.07254    0.15004
  7 Pd    0.26907    0.01022    0.05996
  8 Pd   -0.16420   -0.05195    0.34964
  9 Pd    0.07098    0.01275   -0.08917
 10 Pd   -0.00009   -0.02734    0.07165
 11 Pd   -0.21439   -0.06859    0.20530
 12 Pd    0.06452    0.08254   -0.18623
 13 Pd    0.00847   -0.01349   -0.07597
 14 Pd   -0.07236    0.18054   -0.11403
 15 Pd   -0.26181    0.24915   -0.15312
 16 Au   -0.18157   -0.33133   -0.13180
 17 Au    0.42008    0.42541    0.27175
 18 Pd    0.23461   -0.10860    0.37221
 19 Pd    0.26549   -0.01731    0.02535
 20 Pd    0.04610    0.01295   -0.00205
 21 Pd   -0.27107    0.09695   -0.03006
 22 Pd   -0.18707   -0.12155   -0.28032
 23 Au   -0.10505   -0.03147    0.24614
 24 Au   -0.22612   -0.07824   -0.12964
 25 Au   -0.04048    0.13626   -0.32393
 26 Pd   -0.01775    0.05186    0.17914
 27 Pd    0.26385    0.13003   -0.00547
 28 Pd   -0.40515    0.06088   -0.18529
 29 Pd   -0.09419    0.22417   -0.12856
 30 Au    0.10866    0.00779    0.18392
 31 Pd   -0.31052    0.02617    0.38066
 32 Pd    0.15973   -0.10127   -0.04025
 33 Pd    0.07411    0.02739    0.38668
 34 Pd    0.10195   -0.07115   -0.06156
 35 Pd    0.13525    0.13217    0.10092
 36 Pd   -0.06392   -0.06655    0.08105
 37 Pd   -0.02055    0.00230   -0.05105
 38 Pd   -0.14669   -0.00462    0.02723
 39 Au   -0.03910    0.01491    0.01459
 40 Pd    0.13414   -0.13601    0.30991
 41 Pd    0.06797   -0.20573    0.14205
 42 Pd   -0.04078   -0.02941    0.17751
 43 Pd    0.10986   -0.27105    0.23913
 44 Pd   -0.07092    0.20811   -0.16871
 45 Pd   -0.03842   -0.07592   -0.17141
 46 Pd    0.07450    0.25767   -0.60512

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303317   -0.003043   10.016367    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088333    2.182675   10.032118    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.603271    4.015318   10.776259    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.773624    1.811825   10.827854    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.307462    3.680112   11.584344    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.467265    1.458744   11.575897    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971526    3.290714   12.473164    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.205386    1.100344   12.464156    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674094    2.926332   13.312511    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902425    0.734156   13.268629    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383283    2.562352   14.104098    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566667    0.359582   14.117463    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082524    2.206899   14.897696    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281733   -0.001349   14.908722    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785685    1.850258   15.724304    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561926    4.055764   15.720395    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.467543    1.432631   16.541913    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.322894    3.706949   16.582268    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201940    1.088463   17.411700    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000214    3.296236   17.377015    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899937    0.734177   18.193661    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663407    2.941222   18.190860    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569399    0.354286   18.985221    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.372787    2.561939   19.037866    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.848646    4.389466    9.987036    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.662397    6.609561    9.967607    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176704    8.433325   10.837300    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.409678    6.242497   10.818840    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.830743    8.067786   11.620244    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066653    5.885470   11.625917    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.574903    7.696036   12.476552    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.737799    5.499229   12.496226    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296859    7.318689   13.273522    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493111    5.132911   13.316214    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.983860    6.955261   14.090777    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.192004    4.776948   14.107025    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660052    6.589280   14.924425    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869203    4.397520   14.911214    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.368624    6.229032   15.738430    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.174569    8.429630   15.737166    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089486    5.849452   16.586084    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878055    8.041125   16.569298    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.764773    5.493671   17.392231    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575024    7.668153   17.398393    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478607    5.150982   18.176995    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.277044    7.321225   18.176725    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.981115    6.988143   18.952740    ( 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 18:11:14  -143.295292  -1.41
iter:   2 18:12:31  -178.340585  -1.17  -1.78
iter:   3 18:13:48  -139.181119  -1.81  -1.46
iter:   4 18:15:05  -135.110227  -2.16  -1.99
iter:   5 18:16:11  -134.829977  -2.97  -2.37
iter:   6 18:17:10  -134.911164c -3.03  -2.46
iter:   7 18:18:08  -134.629306c -3.65  -2.39
iter:   8 18:19:19  -134.580216c -3.62  -2.66
iter:   9 18:20:41  -134.561988c -3.96  -2.82
iter:  10 18:22:04  -134.556544c -4.21  -2.98
iter:  11 18:23:26  -134.558082c -4.70  -3.09
iter:  12 18:24:49  -134.552530c -4.84  -3.14
iter:  13 18:26:11  -134.558952c -4.81  -3.27
iter:  14 18:27:36  -134.553044c -4.81  -3.14
iter:  15 18:29:00  -134.552617c -5.26  -3.47
iter:  16 18:30:21  -134.552759c -5.27  -3.59
iter:  17 18:31:32  -134.551973c -5.57  -3.66
iter:  18 18:32:51  -134.552356c -5.56  -3.74
iter:  19 18:34:09  -134.552525c -6.23  -3.85
iter:  20 18:35:27  -134.551599c -6.15  -3.82
iter:  21 18:36:45  -134.551707c -6.50  -3.96
iter:  22 18:38:04  -134.551419c -6.49  -4.12c
iter:  23 18:39:22  -134.551386c -6.80  -4.26c
iter:  24 18:40:39  -134.551541c -7.06  -4.37c
iter:  25 18:41:57  -134.551543c -7.13  -4.46c
iter:  26 18:43:16  -134.551591c -7.58c -4.55c

Converged after 26 iterations.

Dipole moment: (-154.968042, 0.514386, 0.068941) |e|*Ang

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

Kinetic:       -237.366909
Potential:      +37.348929
External:        +0.000000
XC:             +70.168510
Entropy (-ST):   -2.621341
Local:           -3.391451
--------------------------
Free energy:   -135.862262
Extrapolated:  -134.551591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49755    1.49388
  0   350     -0.48178    1.43201
  0   351     -0.46241    1.35004
  0   352     -0.42079    1.15612

  1   349     -0.42538    1.17841
  1   350     -0.41964    1.15051
  1   351     -0.40078    1.05728
  1   352     -0.39191    1.01300


Fermi level: -0.38931

No gap

Forces in eV/Ang:
  0 Pd    0.16898   -0.05415    0.11886
  1 Pd    0.10422   -0.14703    0.12916
  2 Au   -0.04819    0.08097   -0.10113
  3 Pd   -0.08137    0.01558    0.04893
  4 Au    0.00536    0.05919   -0.19711
  5 Au   -0.03587   -0.03744   -0.21938
  6 Pd    0.00364    0.07755    0.03931
  7 Pd   -0.05827    0.05495    0.08812
  8 Pd    0.07352   -0.00335   -0.06745
  9 Pd    0.03587   -0.04968    0.07019
 10 Pd    0.01743    0.01726   -0.06795
 11 Pd   -0.08331   -0.06844   -0.08358
 12 Pd   -0.05040    0.02790    0.04379
 13 Pd    0.03223    0.02595    0.06018
 14 Pd   -0.07602    0.00951    0.00902
 15 Pd    0.01163   -0.01418    0.07750
 16 Au    0.14397    0.11038    0.06077
 17 Au    0.02815   -0.07763    0.24246
 18 Pd    0.00349    0.06026    0.17198
 19 Pd    0.15756   -0.05674    0.01665
 20 Pd    0.01884    0.05370   -0.03881
 21 Pd   -0.01827    0.05543   -0.04433
 22 Pd   -0.08106   -0.01296   -0.14356
 23 Au   -0.18818   -0.02874   -0.05952
 24 Au   -0.04422   -0.00626    0.06104
 25 Au   -0.01801    0.00273    0.03232
 26 Pd   -0.02211    0.00047    0.03500
 27 Pd   -0.00414    0.03737    0.01547
 28 Pd   -0.04580   -0.03663   -0.12124
 29 Pd    0.01558    0.06516   -0.11963
 30 Au   -0.11912   -0.00230   -0.03095
 31 Pd   -0.00036   -0.01444   -0.08897
 32 Pd    0.09996   -0.04530    0.07264
 33 Pd    0.05052   -0.10791   -0.05050
 34 Pd   -0.01798    0.02082    0.07745
 35 Pd    0.04319    0.04855   -0.00288
 36 Pd   -0.05906    0.05283    0.10279
 37 Pd   -0.09717    0.05091    0.07939
 38 Pd   -0.00808    0.05699   -0.02206
 39 Au    0.05187   -0.01323   -0.05806
 40 Pd    0.10317   -0.00901    0.09904
 41 Pd   -0.01363   -0.12698   -0.10268
 42 Pd    0.01344   -0.05542    0.14280
 43 Pd    0.05185   -0.08407    0.14257
 44 Pd   -0.06611   -0.01781   -0.06574
 45 Pd   -0.01260   -0.06971   -0.08375
 46 Pd    0.02048    0.15252   -0.27831

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328652   -0.010274   10.034313    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103622    2.161391   10.054692    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.600668    4.021825   10.754730    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.759603    1.809350   10.835614    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.313809    3.690669   11.548734    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.458956    1.452691   11.535770    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971509    3.298579   12.481155    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.204075    1.107239   12.476146    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679505    2.924812   13.311810    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908304    0.728395   13.275245    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385399    2.563862   14.097378    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.551951    0.349798   14.111710    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077784    2.212057   14.899024    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285830    0.001514   14.914405    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774899    1.855283   15.722956    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.557727    4.059382   15.726527    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.481141    1.438938   16.546470    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.335317    3.706636   16.617546    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207392    1.093455   17.440570    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.025045    3.288973   17.379581    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903214    0.740977   18.188903    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.655378    2.950033   18.184831    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555543    0.350107   18.961774    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.347676    2.557773   19.035911    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.838428    4.387028    9.991673    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.659341    6.612813    9.964591    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.173638    8.434493   10.845392    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.414830    6.249824   10.820603    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.816495    8.064641   11.601545    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066527    5.898190   11.608628    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.562761    7.695924   12.476734    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.731100    5.498035   12.493577    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.312425    7.311016   13.281484    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500837    5.120389   13.318368    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.983861    6.956265   14.098866    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.200150    4.785679   14.108838    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.651507    6.594271   14.938649    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856958    4.403755   14.919765    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.364499    6.235857   15.736333    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.180032    8.428343   15.730426    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.104894    5.845442   16.604758    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.877856    8.021290   16.559869    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.765532    5.486308   17.413382    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583677    7.652131   17.420837    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469056    5.153279   18.165393    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274690    7.311130   18.162878    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.985201    7.012194   18.905962    ( 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 18:45:10  -137.750702  -1.94
iter:   2 18:46:28  -156.504870  -1.55  -2.00
iter:   3 18:47:47  -136.866413  -2.12  -1.63
iter:   4 18:49:06  -134.812115  -2.58  -2.16
iter:   5 18:50:24  -134.679081  -3.28  -2.65
iter:   6 18:51:41  -134.669230c -3.76  -2.82
iter:   7 18:52:59  -134.657064c -4.30  -2.93
iter:   8 18:54:17  -134.643890c -4.52  -2.99
iter:   9 18:55:34  -134.642001c -4.40  -3.16
iter:  10 18:56:53  -134.640417c -5.05  -3.34
iter:  11 18:58:10  -134.640809c -5.35  -3.42
iter:  12 18:59:27  -134.639062c -5.11  -3.48
iter:  13 19:00:45  -134.642046c -5.48  -3.60
iter:  14 19:02:03  -134.639534c -5.61  -3.57
iter:  15 19:03:06  -134.639240c -6.15  -3.63
iter:  16 19:04:05  -134.638966c -6.04  -3.83
iter:  17 19:05:05  -134.639276c -6.19  -3.90
iter:  18 19:06:04  -134.638932c -6.39  -4.12c
iter:  19 19:07:07  -134.639268c -6.63  -4.19c
iter:  20 19:08:29  -134.639013c -7.07  -4.28c
iter:  21 19:09:52  -134.639094c -7.04  -4.29c
iter:  22 19:11:16  -134.639038c -7.14  -4.43c
iter:  23 19:12:39  -134.639168c -7.43c -4.57c

Converged after 23 iterations.

Dipole moment: (-154.402413, 0.404765, 0.067512) |e|*Ang

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

Kinetic:       -237.412952
Potential:      +37.271609
External:        +0.000000
XC:             +70.155772
Entropy (-ST):   -2.608814
Local:           -3.349190
--------------------------
Free energy:   -135.943575
Extrapolated:  -134.639168

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49688    1.47467
  0   350     -0.48474    1.42629
  0   351     -0.46477    1.34129
  0   352     -0.42522    1.15648

  1   349     -0.42789    1.16949
  1   350     -0.42480    1.15443
  1   351     -0.40846    1.07383
  1   352     -0.39536    1.00847


Fermi level: -0.39366

No gap

Forces in eV/Ang:
  0 Pd    0.08850   -0.04359    0.06132
  1 Pd    0.04424   -0.08130    0.04361
  2 Au   -0.03457    0.04374   -0.02429
  3 Pd    0.01691    0.05348    0.04848
  4 Au   -0.03657   -0.00195   -0.08266
  5 Au   -0.00107    0.01871   -0.09946
  6 Pd   -0.01522    0.05832    0.05196
  7 Pd   -0.09600    0.01856    0.09643
  8 Pd    0.06600    0.01436   -0.07398
  9 Pd   -0.02291    0.01284    0.02818
 10 Pd    0.00267    0.01199   -0.05066
 11 Pd    0.03568    0.03007   -0.04020
 12 Pd   -0.06544    0.01916    0.10085
 13 Pd   -0.01719    0.01394    0.05666
 14 Pd    0.06163   -0.03635   -0.01341
 15 Pd    0.04118   -0.04366    0.00729
 16 Au    0.03662    0.00695   -0.08179
 17 Au    0.04003   -0.00763    0.05867
 18 Pd    0.01723    0.00570    0.08050
 19 Pd    0.00550   -0.02720    0.03122
 20 Pd   -0.01307    0.03897   -0.06010
 21 Pd    0.04704   -0.00044   -0.00128
 22 Pd   -0.02749    0.02058   -0.08383
 23 Au   -0.16334   -0.01314    0.02249
 24 Au   -0.01809    0.00093    0.04379
 25 Au   -0.00412    0.00731    0.04679
 26 Pd    0.00584   -0.03210    0.04049
 27 Pd   -0.06016    0.00267    0.03777
 28 Pd    0.02550   -0.03017   -0.06787
 29 Pd    0.02181    0.00419   -0.05770
 30 Au   -0.04124   -0.01943    0.04536
 31 Pd    0.04562    0.00545   -0.03311
 32 Pd   -0.05127   -0.00017    0.00653
 33 Pd   -0.00176   -0.02128   -0.07916
 34 Pd    0.00191   -0.03207   -0.01824
 35 Pd   -0.03296   -0.02294    0.02902
 36 Pd    0.02603   -0.01130    0.01346
 37 Pd    0.01472    0.03453    0.03901
 38 Pd    0.03885   -0.04016   -0.04227
 39 Au   -0.00613    0.02356    0.04675
 40 Pd   -0.03798   -0.08313   -0.03035
 41 Pd    0.08622    0.08661   -0.17116
 42 Pd    0.04143   -0.02725    0.09275
 43 Pd   -0.02184    0.05624    0.06446
 44 Pd   -0.03169   -0.06457    0.01383
 45 Pd    0.01424   -0.02652   -0.04679
 46 Pd   -0.02193    0.07096   -0.00763

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.350973   -0.018826   10.049982    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115748    2.141949   10.070876    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.596442    4.028560   10.740554    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.755534    1.813976   10.845467    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.313288    3.695286   11.521014    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.454449    1.452584   11.503551    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969269    3.308444   12.492115    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.193014    1.112133   12.493660    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688796    2.925792   13.304612    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907794    0.728306   13.280489    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386464    2.565748   14.088922    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.549995    0.349988   14.106133    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067937    2.217071   14.911454    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284957    0.004234   14.923285    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778973    1.853618   15.719719    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559623    4.056851   15.728246    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.489064    1.439139   16.535845    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.348472    3.709156   16.639583    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213550    1.094961   17.464267    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.036370    3.282730   17.384863    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902945    0.748613   18.179198    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.656702    2.953754   18.182385    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545599    0.350437   18.940231    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.316371    2.554339   19.040400    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.830631    4.385667    9.998010    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.657416    6.616056    9.967104    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.173247    8.431005   10.855091    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.410715    6.253750   10.826233    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.811686    8.060048   11.584557    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068614    5.904933   11.593969    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.554077    7.693336   12.484485    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.732337    5.498594   12.491500    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.312097    7.307557   13.284681    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503821    5.113569   13.311744    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.984994    6.951670   14.098586    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.199595    4.786645   14.114221    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.651607    6.593847   14.945916    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.854668    4.410511   14.927441    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367093    6.232690   15.730172    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.180698    8.431214   15.734595    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.106083    5.831734   16.609576    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.889988    8.024557   16.534878    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771017    5.479922   17.434476    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584572    7.652020   17.439081    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.460984    5.147136   18.161927    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.275491    7.303528   18.150471    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.984252    7.032010   18.884091    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:14:41  -134.989657  -2.31
iter:   2 19:16:04  -136.644898  -2.60  -2.50
iter:   3 19:17:26  -134.920216  -2.94  -2.14
iter:   4 19:18:42  -134.688282  -3.70  -2.59
iter:   5 19:20:00  -134.687269c -4.19  -3.12
iter:   6 19:21:17  -134.682886c -4.51  -3.14
iter:   7 19:22:34  -134.681010c -4.64  -3.29
iter:   8 19:23:51  -134.680413c -4.93  -3.42
iter:   9 19:25:10  -134.679419c -5.26  -3.56
iter:  10 19:26:27  -134.680202c -5.36  -3.68
iter:  11 19:27:44  -134.679098c -5.65  -3.77
iter:  12 19:29:02  -134.679283c -5.84  -3.71
iter:  13 19:30:20  -134.679240c -6.08  -3.95
iter:  14 19:31:38  -134.679214c -6.34  -4.08c
iter:  15 19:32:56  -134.679109c -6.42  -4.14c
iter:  16 19:34:14  -134.679221c -6.67  -4.26c
iter:  17 19:35:31  -134.678942c -6.88  -4.29c
iter:  18 19:36:48  -134.679199c -7.14  -4.26c
iter:  19 19:38:05  -134.679131c -7.15  -4.37c
iter:  20 19:39:22  -134.679147c -7.29  -4.48c
iter:  21 19:40:40  -134.679136c -7.54c -4.57c

Converged after 21 iterations.

Dipole moment: (-154.174683, 0.802242, 0.065869) |e|*Ang

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

Kinetic:       -237.065244
Potential:      +36.930530
External:        +0.000000
XC:             +70.088008
Entropy (-ST):   -2.597583
Local:           -3.333638
--------------------------
Free energy:   -135.977927
Extrapolated:  -134.679136

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50000    1.46511
  0   350     -0.49021    1.42588
  0   351     -0.46978    1.33878
  0   352     -0.43224    1.16352

  1   349     -0.43371    1.17067
  1   350     -0.43019    1.15352
  1   351     -0.41626    1.08491
  1   352     -0.39959    1.00178


Fermi level: -0.39924

No gap

Forces in eV/Ang:
  0 Pd    0.00069   -0.01617    0.02110
  1 Pd   -0.00455   -0.01428    0.01593
  2 Au   -0.01567    0.01167   -0.00412
  3 Pd    0.04911    0.03710    0.03038
  4 Au   -0.01307   -0.02987   -0.00725
  5 Au    0.03524    0.00299   -0.02488
  6 Pd   -0.04316    0.01189    0.04838
  7 Pd   -0.05627    0.01183    0.04578
  8 Pd    0.02088    0.02172   -0.03642
  9 Pd   -0.04327    0.02725    0.01397
 10 Pd   -0.00701    0.02867   -0.03448
 11 Pd    0.06386    0.04775   -0.10971
 12 Pd   -0.00591   -0.00041    0.08015
 13 Pd   -0.00116   -0.02755    0.04484
 14 Pd    0.05127    0.00360   -0.04444
 15 Pd    0.05462   -0.03489   -0.04306
 16 Au    0.05438    0.04825   -0.05359
 17 Au   -0.04997   -0.05301    0.01878
 18 Pd   -0.04132    0.00295    0.04032
 19 Pd   -0.03305    0.00035    0.03268
 20 Pd   -0.00266    0.01344   -0.02976
 21 Pd    0.02308   -0.03958    0.00772
 22 Pd   -0.00614    0.02913   -0.02124
 23 Au   -0.07501   -0.01650    0.03220
 24 Au   -0.01116   -0.00117    0.01466
 25 Au    0.00112    0.01943    0.02317
 26 Pd    0.03431   -0.02701    0.04115
 27 Pd   -0.04648   -0.03542    0.02288
 28 Pd    0.05519    0.01800   -0.00358
 29 Pd   -0.01431   -0.04562    0.01128
 30 Au   -0.01348    0.02593    0.04113
 31 Pd    0.03833    0.00031   -0.00183
 32 Pd   -0.06269    0.02420    0.00933
 33 Pd   -0.01616    0.00513   -0.05262
 34 Pd   -0.02046   -0.00964   -0.06120
 35 Pd   -0.05321   -0.04765   -0.03159
 36 Pd    0.07157   -0.04836   -0.01135
 37 Pd    0.07311   -0.02284    0.01244
 38 Pd    0.00610   -0.04613   -0.01458
 39 Au   -0.00836   -0.00551    0.00948
 40 Pd    0.00686    0.02225   -0.05681
 41 Pd    0.00829    0.03392   -0.07206
 42 Pd   -0.00410    0.04514    0.01744
 43 Pd   -0.00689    0.04868    0.00138
 44 Pd    0.01854   -0.01869    0.03518
 45 Pd    0.00034   -0.01772    0.00417
 46 Pd   -0.02617    0.02216    0.03691

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.360822   -0.024362   10.059666    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120592    2.131698   10.080801    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.593118    4.032493   10.732695    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.759066    1.819675   10.853454    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.312547    3.694072   11.506991    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.456576    1.452218   11.485192    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962795    3.313666   12.502992    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.182558    1.115897   12.506405    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694613    2.928728   13.298203    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902597    0.731370   13.284417    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386064    2.570233   14.081236    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.556025    0.355307   14.089684    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063805    2.219222   14.925677    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284952    0.001652   14.932371    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785845    1.854443   15.712452    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566531    4.052290   15.723329    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.499681    1.445563   16.525637    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.347912    3.703706   16.652816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210945    1.096079   17.480454    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.038396    3.280124   17.391130    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902921    0.753428   18.171800    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.658847    2.950681   18.182014    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.540008    0.353761   18.927956    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.294146    2.550623   19.046369    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.825305    4.384698   10.002089    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.656596    6.620227    9.970006    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177358    8.426562   10.864688    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.404306    6.251216   10.831162    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.815347    8.060853   11.576682    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067146    5.902621   11.589036    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.548663    7.695998   12.492722    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.736535    5.498743   12.491134    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.305494    7.308765   13.287594    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503487    5.111000   13.303708    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.982824    6.948933   14.091020    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.193412    4.781718   14.112047    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660199    6.587633   14.948181    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.862461    4.410152   14.932176    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.368000    6.226237   15.726197    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.180242    8.431265   15.736507    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.109132    5.829831   16.605938    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.894924    8.027722   16.517007    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772142    5.483196   17.445675    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584995    7.656355   17.447521    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.459905    5.143413   18.164074    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.275475    7.297706   18.145531    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.981028    7.043891   18.876523    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:42:32  -134.841103  -2.57
iter:   2 19:43:48  -135.303690  -3.08  -2.68
iter:   3 19:45:05  -134.815109  -3.36  -2.36
iter:   4 19:46:21  -134.710437  -4.18  -2.68
iter:   5 19:47:27  -134.704285c -4.66  -3.18
iter:   6 19:48:26  -134.702523c -4.84  -3.29
iter:   7 19:49:24  -134.701265c -4.80  -3.39
iter:   8 19:50:23  -134.701226c -5.21  -3.57
iter:   9 19:51:29  -134.700969c -5.48  -3.67
iter:  10 19:52:51  -134.700795c -5.56  -3.82
iter:  11 19:54:15  -134.701317c -5.91  -3.68
iter:  12 19:55:38  -134.700765c -6.22  -3.90
iter:  13 19:57:01  -134.700717c -6.29  -4.06c
iter:  14 19:58:24  -134.700478c -6.51  -4.21c
iter:  15 19:59:48  -134.700449c -6.73  -4.34c
iter:  16 20:01:11  -134.700370c -6.91  -4.42c
iter:  17 20:02:33  -134.700800c -7.04  -4.46c
iter:  18 20:03:48  -134.700397c -7.22  -4.24c
iter:  19 20:05:02  -134.700463c -7.59c -4.57c

Converged after 19 iterations.

Dipole moment: (-154.074877, 1.497621, 0.063970) |e|*Ang

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

Kinetic:       -236.550072
Potential:      +36.438590
External:        +0.000000
XC:             +70.018118
Entropy (-ST):   -2.591015
Local:           -3.311592
--------------------------
Free energy:   -135.995971
Extrapolated:  -134.700463

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50330    1.46542
  0   350     -0.49330    1.42539
  0   351     -0.47297    1.33868
  0   352     -0.43709    1.17147

  1   349     -0.43651    1.16867
  1   350     -0.43359    1.15442
  1   351     -0.42122    1.09355
  1   352     -0.40052    0.99034


Fermi level: -0.40245

No gap

Forces in eV/Ang:
  0 Pd   -0.01008   -0.01525    0.00059
  1 Pd    0.00145    0.00017    0.01568
  2 Au   -0.01076   -0.00206   -0.00765
  3 Pd    0.01427    0.02144    0.02033
  4 Au   -0.01350   -0.02961    0.00867
  5 Au    0.03532    0.02114   -0.00748
  6 Pd   -0.01094   -0.01620    0.02631
  7 Pd    0.00268   -0.00039    0.02076
  8 Pd   -0.01096    0.01567   -0.02851
  9 Pd   -0.02386    0.02122    0.00515
 10 Pd    0.00574    0.01569   -0.01709
 11 Pd    0.01930    0.02937   -0.04517
 12 Pd    0.01042   -0.00923    0.05586
 13 Pd    0.01268   -0.02097    0.03268
 14 Pd    0.03344    0.00300   -0.02543
 15 Pd    0.02947   -0.00731   -0.01165
 16 Au   -0.00337    0.00629   -0.02762
 17 Au   -0.02362   -0.00206   -0.00731
 18 Pd   -0.03063   -0.01475    0.02699
 19 Pd   -0.02204    0.02391    0.01302
 20 Pd   -0.00873   -0.00133   -0.02787
 21 Pd   -0.01980   -0.00871   -0.03294
 22 Pd   -0.00328    0.00751   -0.01908
 23 Au   -0.00800   -0.01192    0.05040
 24 Au   -0.00071   -0.00361    0.01252
 25 Au    0.00087    0.00961    0.00813
 26 Pd    0.02584   -0.01122    0.04348
 27 Pd   -0.02364   -0.02147    0.01271
 28 Pd    0.01712    0.01239    0.01587
 29 Pd   -0.01424   -0.02608    0.03599
 30 Au    0.02288    0.00781    0.00054
 31 Pd    0.00517   -0.00658   -0.00102
 32 Pd   -0.03224    0.01113    0.00865
 33 Pd   -0.01253    0.01647   -0.03565
 34 Pd   -0.00236   -0.00032   -0.05194
 35 Pd   -0.02197   -0.02511   -0.00230
 36 Pd    0.02070   -0.02136   -0.00474
 37 Pd    0.03608   -0.01363    0.00447
 38 Pd    0.00994   -0.04057    0.01600
 39 Au   -0.01159   -0.00486    0.00075
 40 Pd    0.00279    0.01063   -0.06111
 41 Pd    0.01023    0.02807   -0.03792
 42 Pd    0.00115    0.03141   -0.02222
 43 Pd   -0.00160    0.01801   -0.02243
 44 Pd    0.00936    0.00912    0.01625
 45 Pd   -0.00137   -0.00547    0.00747
 46 Pd   -0.02190    0.00331    0.02093

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.366196   -0.029979   10.065530    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.124567    2.125119   10.089358    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.589533    4.034716   10.726487    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.761356    1.825538   10.860784    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.310158    3.689909   11.499172    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.462106    1.455262   11.472692    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958783    3.314378   12.512264    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178078    1.117971   12.516483    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696236    2.932258   13.290337    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897329    0.735410   13.287563    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387126    2.574495   14.074609    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.560143    0.361250   14.076123    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062666    2.219220   14.940909    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287116   -0.002023   14.941957    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793363    1.855073   15.705732    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573681    4.049355   15.720642    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.504289    1.449224   16.517069    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.345860    3.701613   16.660134    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206037    1.094592   17.494007    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.037982    3.282038   17.395939    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901598    0.756008   18.163528    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.656268    2.949195   18.175937    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.535928    0.355919   18.917363    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.280826    2.546920   19.056601    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.822232    4.383585   10.006547    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.656113    6.623519    9.972672    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182606    8.422959   10.876178    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.398025    6.247734   10.835543    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.818234    8.062297   11.573854    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064735    5.899023   11.590693    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.548860    7.697735   12.496137    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.738736    5.497701   12.490086    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298907    7.310176   13.290768    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502083    5.111314   13.294380    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.981829    6.947586   14.080747    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.188210    4.776615   14.111700    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665781    6.582556   14.949727    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869750    4.409028   14.935837    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370133    6.217659   15.726663    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178641    8.430772   15.737358    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.111382    5.829144   16.596247    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.899555    8.032769   16.501579    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773449    5.488106   17.449147    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.585348    7.659965   17.449770    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.459614    5.142909   18.166452    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.275257    7.293598   18.143068    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.976523    7.051637   18.872849    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:06:55  -134.852259  -2.71
iter:   2 20:08:12  -136.245451  -2.92  -2.67
iter:   3 20:09:31  -134.728596  -3.26  -2.16
iter:   4 20:10:47  -134.715358  -4.35  -3.03
iter:   5 20:12:04  -134.713006c -4.74  -3.29
iter:   6 20:13:21  -134.711907c -4.96  -3.34
iter:   7 20:14:40  -134.711070c -5.05  -3.48
iter:   8 20:15:58  -134.711069c -5.32  -3.63
iter:   9 20:17:14  -134.711515c -5.70  -3.74
iter:  10 20:18:32  -134.710797c -5.66  -3.78
iter:  11 20:19:49  -134.710778c -5.98  -3.88
iter:  12 20:21:07  -134.711242c -6.21  -4.04c
iter:  13 20:22:25  -134.710648c -6.59  -4.03c
iter:  14 20:23:41  -134.710631c -6.64  -4.23c
iter:  15 20:24:58  -134.710639c -6.83  -4.37c
iter:  16 20:26:15  -134.710464c -6.92  -4.41c
iter:  17 20:27:34  -134.710518c -7.37  -4.53c
iter:  18 20:28:48  -134.710591c -7.46c -4.63c

Converged after 18 iterations.

Dipole moment: (-153.553533, 2.237136, 0.061182) |e|*Ang

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

Kinetic:       -235.789693
Potential:      +35.776289
External:        +0.000000
XC:             +69.908469
Entropy (-ST):   -2.586933
Local:           -3.312191
--------------------------
Free energy:   -136.004058
Extrapolated:  -134.710591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50623    1.46861
  0   350     -0.49472    1.42251
  0   351     -0.47535    1.33981
  0   352     -0.44116    1.18094

  1   349     -0.43817    1.16642
  1   350     -0.43576    1.15469
  1   351     -0.42507    1.10216
  1   352     -0.40089    0.98161


Fermi level: -0.40457

No gap

Forces in eV/Ang:
  0 Pd    0.00373   -0.00187   -0.00341
  1 Pd   -0.00317   -0.00439    0.01783
  2 Au    0.00004   -0.00932   -0.01667
  3 Pd    0.00728   -0.00813    0.00768
  4 Au    0.00450   -0.01004    0.01374
  5 Au    0.01541    0.00426    0.00492
  6 Pd   -0.01195   -0.01585    0.02009
  7 Pd    0.02347   -0.00837    0.00812
  8 Pd   -0.00487    0.00905   -0.00417
  9 Pd   -0.00055    0.00649    0.01427
 10 Pd    0.00838   -0.00163   -0.00105
 11 Pd    0.01035    0.00827   -0.01977
 12 Pd    0.01198   -0.00170    0.03013
 13 Pd   -0.00252   -0.01419    0.00360
 14 Pd   -0.00007    0.00580   -0.01567
 15 Pd    0.00804    0.01084   -0.01138
 16 Au   -0.01095   -0.00390    0.01243
 17 Au   -0.00266    0.00134    0.01030
 18 Pd   -0.02708   -0.00307    0.02292
 19 Pd   -0.02124    0.03021    0.00092
 20 Pd   -0.00938   -0.00551   -0.01841
 21 Pd   -0.01391    0.00836   -0.03306
 22 Pd   -0.00504   -0.00467   -0.01570
 23 Au    0.01758   -0.00146    0.02273
 24 Au   -0.00507   -0.00125    0.00844
 25 Au   -0.00478    0.00380   -0.00372
 26 Pd   -0.00127    0.00030    0.02902
 27 Pd    0.01143   -0.01425    0.00096
 28 Pd    0.01182    0.01807    0.02363
 29 Pd   -0.02090   -0.02158    0.04263
 30 Au    0.01375    0.01339    0.00075
 31 Pd   -0.00931    0.00264    0.00590
 32 Pd   -0.00325   -0.00849    0.01746
 33 Pd   -0.00667    0.01033   -0.00074
 34 Pd    0.00440    0.00716   -0.01684
 35 Pd    0.00559   -0.01125    0.00181
 36 Pd   -0.00180    0.00578   -0.01835
 37 Pd    0.00503   -0.00392   -0.00519
 38 Pd    0.00365   -0.01602    0.01335
 39 Au    0.00660   -0.01245   -0.00238
 40 Pd    0.01445    0.02156   -0.03431
 41 Pd   -0.00945   -0.00342   -0.00633
 42 Pd   -0.00816    0.02891   -0.03266
 43 Pd   -0.00336   -0.00469   -0.02457
 44 Pd    0.00185    0.00909    0.01723
 45 Pd    0.00275   -0.00446    0.01264
 46 Pd   -0.01175   -0.00991   -0.02038

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.370103   -0.032947   10.068314    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.126227    2.120736   10.096017    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587726    4.034863   10.721153    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.763555    1.827226   10.865390    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.309635    3.686958   11.496755    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.466391    1.456979   11.466941    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955060    3.313243   12.519570    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178341    1.117942   12.522851    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697136    2.935116   13.285874    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894920    0.737992   13.291333    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388713    2.576165   14.071151    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.563743    0.365035   14.066893    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063167    2.219290   14.952395    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287389   -0.005413   14.946928    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796793    1.855911   15.700539    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578194    4.049193   15.717855    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.505583    1.450685   16.514722    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.344926    3.700391   16.665802    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.200270    1.093879   17.503891    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.035053    3.286636   17.398429    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899701    0.756793   18.156992    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.653926    2.949704   18.168979    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.533129    0.356394   18.909836    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.275782    2.545044   19.063861    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.819907    4.382971   10.010024    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.655145    6.625537    9.973713    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184536    8.421194   10.885336    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396571    6.244300   10.837839    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.821469    8.065223   11.575155    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060943    5.894510   11.596575    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.550033    7.700358   12.498295    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.738861    5.497763   12.490125    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295400    7.309480   13.294769    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500636    5.112434   13.289769    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.981922    6.947781   14.074201    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186560    4.772716   14.111837    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668223    6.581193   14.947937    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873563    4.408347   14.937073    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371756    6.211702   15.728118    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.179065    8.428931   15.737702    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.114325    5.831369   16.587501    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.900688    8.034724   16.492668    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773099    5.494007   17.447214    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584889    7.661210   17.448171    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.459422    5.143237   18.170012    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.275679    7.290844   18.143313    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.972880    7.054360   18.867798    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:30:38  -134.869782  -3.02
iter:   2 20:31:56  -136.996741  -2.82  -2.64
iter:   3 20:33:11  -134.717187  -3.19  -2.07
iter:   4 20:34:27  -134.715760  -4.33  -3.32
iter:   5 20:35:43  -134.714902c -4.91  -3.44
iter:   6 20:37:01  -134.715798c -5.33  -3.59
iter:   7 20:38:17  -134.714517c -5.38  -3.61
iter:   8 20:39:34  -134.714757c -5.72  -3.77
iter:   9 20:40:51  -134.714735c -6.08  -3.91
iter:  10 20:42:08  -134.714398c -5.96  -4.00c
iter:  11 20:43:18  -134.714587c -6.18  -3.87
iter:  12 20:44:17  -134.714721c -6.57  -4.14c
iter:  13 20:45:15  -134.714357c -6.88  -4.18c
iter:  14 20:46:14  -134.714411c -7.14  -4.36c
iter:  15 20:47:25  -134.714364c -7.12  -4.43c
iter:  16 20:48:48  -134.714250c -7.05  -4.59c
iter:  17 20:50:10  -134.714359c -7.63c -4.61c

Converged after 17 iterations.

Dipole moment: (-153.269927, 2.736496, 0.060778) |e|*Ang

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

Kinetic:       -235.054720
Potential:      +35.155590
External:        +0.000000
XC:             +69.791948
Entropy (-ST):   -2.584582
Local:           -3.314886
--------------------------
Free energy:   -136.006650
Extrapolated:  -134.714359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50817    1.47140
  0   350     -0.49521    1.41948
  0   351     -0.47680    1.34083
  0   352     -0.44328    1.18524

  1   349     -0.43958    1.16731
  1   350     -0.43647    1.15217
  1   351     -0.42717    1.10646
  1   352     -0.40100    0.97603


Fermi level: -0.40580

No gap

Forces in eV/Ang:
  0 Pd    0.00432    0.00073   -0.00712
  1 Pd   -0.00040    0.00120    0.00852
  2 Au    0.00959   -0.00882   -0.01702
  3 Pd   -0.00331   -0.01796   -0.00538
  4 Au   -0.00069   -0.00392    0.00890
  5 Au    0.00804    0.00280    0.00180
  6 Pd    0.00649   -0.01504   -0.00115
  7 Pd    0.02331   -0.01008    0.00558
  8 Pd    0.00181    0.00404    0.00550
  9 Pd    0.01386   -0.00402    0.00868
 10 Pd    0.00723   -0.01113    0.01826
 11 Pd   -0.00093    0.00782    0.01687
 12 Pd    0.00018   -0.01066    0.00777
 13 Pd    0.00126    0.00473   -0.00397
 14 Pd   -0.01277    0.00759    0.00237
 15 Pd   -0.00339    0.01294   -0.00348
 16 Au   -0.01155   -0.00262    0.00916
 17 Au    0.00145    0.01205    0.01299
 18 Pd   -0.00651   -0.00576    0.00965
 19 Pd   -0.00329    0.01889    0.00086
 20 Pd   -0.00950    0.00545   -0.00746
 21 Pd   -0.00491    0.01612   -0.02251
 22 Pd   -0.00833   -0.00578   -0.00292
 23 Au    0.01308    0.00549    0.00758
 24 Au   -0.01169   -0.00107    0.00831
 25 Au   -0.00464    0.00071   -0.00427
 26 Pd   -0.00331   -0.00331    0.01320
 27 Pd    0.01759   -0.00311   -0.00988
 28 Pd   -0.00377    0.00429    0.01196
 29 Pd   -0.00511   -0.00330    0.02463
 30 Au    0.01446   -0.00093   -0.02277
 31 Pd   -0.00934    0.00279   -0.00784
 32 Pd    0.00959   -0.01514    0.01482
 33 Pd    0.00100    0.00122    0.01076
 34 Pd    0.00707    0.01172    0.00173
 35 Pd    0.00697   -0.00325    0.01378
 36 Pd   -0.01184    0.01562   -0.01958
 37 Pd   -0.00683    0.00210   -0.01127
 38 Pd   -0.00035    0.00288    0.01332
 39 Au   -0.00894   -0.00268    0.00220
 40 Pd   -0.00145    0.00780   -0.01403
 41 Pd   -0.00729   -0.00192    0.00364
 42 Pd    0.00191    0.00652   -0.02938
 43 Pd    0.00166   -0.01889   -0.01809
 44 Pd   -0.00763    0.00500    0.01084
 45 Pd   -0.00404    0.00084    0.00849
 46 Pd   -0.00357   -0.01282   -0.02333

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    43.191    43.190   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    161.067   161.067   1.3% ||
Hamiltonian:                                25.778     0.116   0.0% |
 Atomic:                                     6.377     5.336   0.0% |
  XC Correction:                             1.041     1.041   0.0% |
 Calculate atomic Hamiltonians:             13.629    13.629   0.1% |
 Communicate:                                0.008     0.008   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.070     0.070   0.0% |
 XC 3D grid:                                 5.576     5.576   0.0% |
LCAO initialization:                       122.423     0.388   0.0% |
 LCAO eigensolver:                           6.777     0.003   0.0% |
  Calculate projections:                     0.052     0.052   0.0% |
  DenseAtomicCorrection:                     0.052     0.052   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.590     0.590   0.0% |
  Potential matrix:                          6.007     6.007   0.0% |
  Sum over cells:                            0.061     0.061   0.0% |
 LCAO to grid:                             113.923   113.923   0.9% |
 Set positions (LCAO WFS):                   1.336     0.288   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.730     0.730   0.0% |
  ST tci:                                    0.251     0.251   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.650     0.650   0.0% |
Redistribute:                                0.055     0.055   0.0% |
SCF-cycle:                               11991.365   860.609   6.9% |--|
 Davidson:                                9575.284  1719.175  13.9% |-----|
  Apply H:                                 967.633   949.872   7.7% |--|
   HMM T:                                   17.761    17.761   0.1% |
  Subspace diag:                          1645.383     0.043   0.0% |
   calc_h_matrix:                         1240.316   260.243   2.1% ||
    Apply H:                               980.073   961.232   7.8% |--|
     HMM T:                                 18.841    18.841   0.2% |
   diagonalize:                             26.248    26.248   0.2% |
   rotate_psi:                             378.775   378.775   3.1% ||
  calc. matrices:                         3477.967  1507.830  12.2% |----|
   Apply H:                               1970.137  1933.704  15.6% |-----|
    HMM T:                                  36.433    36.433   0.3% |
  diagonalize:                             939.191   939.191   7.6% |--|
  rotate_psi:                              825.935   825.935   6.7% |--|
 Density:                                  986.265     0.009   0.0% |
  Atomic density matrices:                   2.570     2.570   0.0% |
  Mix:                                     361.892   361.892   2.9% ||
  Multipole moments:                         0.150     0.150   0.0% |
  Pseudo density:                          621.643   621.635   5.0% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              533.876     2.348   0.0% |
  Atomic:                                  120.418    98.208   0.8% |
   XC Correction:                           22.210    22.210   0.2% |
  Calculate atomic Hamiltonians:           290.676   290.676   2.3% ||
  Communicate:                               0.255     0.255   0.0% |
  Poisson:                                   1.290     1.290   0.0% |
  XC 3D grid:                              118.889   118.889   1.0% |
 Orthonormalize:                            35.331     0.004   0.0% |
  calc_s_matrix:                             5.886     5.886   0.0% |
  inverse-cholesky:                          0.440     0.440   0.0% |
  projections:                              19.884    19.884   0.2% |
  rotate_psi_s:                              9.118     9.118   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      52.656    52.656   0.4% |
-------------------------------------------------------------------
Total:                                             12397.185 100.0%

Memory usage: 1.31 GiB
Date: Wed Mar 22 20:50:34 2023
