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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 03:19:04 2023
Arch:   x86_64
Pid:    1520
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: -8766591.846592

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): 33971, 34027
  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*35*140 grid
  Fine grid: 84*70*280 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*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 173.77 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:20:48  -144.455487
iter:   2 03:21:24  -134.617489  -1.31  -1.20
iter:   3 03:22:03  -137.492710  -1.47  -1.27
iter:   4 03:22:41  -146.740354  -1.04  -1.27
iter:   5 03:23:17  -129.744506  -0.65  -1.28
iter:   6 03:23:56  -118.905188  -1.72  -1.67
iter:   7 03:24:35  -114.170632  -1.73  -1.78
iter:   8 03:25:14  -113.637360  -2.33  -1.80
iter:   9 03:25:51  -112.824261  -2.15  -1.89
iter:  10 03:26:28  -111.908488  -2.43  -2.00
iter:  11 03:27:07  -111.747386  -2.97  -2.13
iter:  12 03:27:45  -111.626637c -3.14  -2.18
iter:  13 03:28:22  -111.467984c -2.84  -2.25
iter:  14 03:29:01  -111.466382c -3.16  -2.37
iter:  15 03:29:40  -111.456317c -3.81  -2.49
iter:  16 03:30:20  -111.449017c -3.62  -2.50
iter:  17 03:30:56  -111.511604c -3.75  -2.61
iter:  18 03:31:34  -111.434486c -4.02  -2.52
iter:  19 03:32:13  -111.422842c -4.07  -2.73
iter:  20 03:32:50  -111.421398c -4.30  -2.84
iter:  21 03:33:28  -111.419919c -4.81  -2.94
iter:  22 03:34:07  -111.416537c -4.16  -3.02
iter:  23 03:34:46  -111.425644c -4.86  -3.28
iter:  24 03:35:23  -111.416614c -5.11  -3.15
iter:  25 03:36:01  -111.415180c -5.54  -3.32
iter:  26 03:36:39  -111.414451c -5.12  -3.46
iter:  27 03:37:16  -111.414381c -5.81  -3.71
iter:  28 03:37:54  -111.414328c -6.11  -3.82
iter:  29 03:38:32  -111.414459c -6.05  -3.93
iter:  30 03:39:11  -111.414522c -6.63  -4.24c
iter:  31 03:39:49  -111.414467c -7.07  -4.34c
iter:  32 03:40:27  -111.414498c -7.58c -4.57c

Converged after 32 iterations.

Dipole moment: (2.404940, -0.102591, -0.042150) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -181.746423
Potential:      +21.266444
External:        +0.000000
XC:             +52.680790
Entropy (-ST):   -2.082755
Local:           -2.573931
--------------------------
Free energy:   -112.455876
Extrapolated:  -111.414498

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40838    1.44972
  0   288     -0.38270    1.34164
  0   289     -0.35621    1.21987
  0   290     -0.33629    1.12327

  1   287     -0.38958    1.37169
  1   288     -0.36168    1.24572
  1   289     -0.34376    1.15988
  1   290     -0.32171    1.05095


Fermi level: -0.31151

No gap

Forces in eV/Ang:
  0 Pd    0.20106    0.16908    0.55377
  1 Pd    0.00918   -0.11606    0.42131
  2 Pd    0.35239    0.01346   -0.10594
  3 Pd   -0.01468   -0.16325    0.00122
  4 Pd   -0.03863    0.00028   -0.16925
  5 Pd    0.05567   -0.07212   -0.31731
  6 Pd   -0.48308   -0.27576   -0.12509
  7 Pd   -0.08034    0.25412   -0.29084
  8 Au    0.19150   -0.46781   -0.27689
  9 Pd    0.04105   -0.01617    0.02392
 10 Pd    0.23567    0.04619   -0.07051
 11 Pd   -0.10601   -0.16835    0.03782
 12 Pd   -0.03801   -0.00694   -0.00768
 13 Au   -0.24234    0.35224    0.06171
 14 Pd   -0.15704   -0.35270    0.16871
 15 Au    0.19019   -0.03368    0.08100
 16 Pd    0.03482   -0.00618   -0.06817
 17 Pd    0.34512   -0.17235   -0.03588
 18 Pd    0.27730    0.24779    0.24291
 19 Pd   -0.01759   -0.11315    0.33425
 20 Pd   -0.10859    0.14726   -0.11553
 21 Pd   -0.19857   -0.09103    0.03500
 22 Au   -0.23408    0.28083    0.36366
 23 Pd    0.12809    0.08760   -0.18457
 24 Au   -0.17395   -0.16598   -0.49147
 25 Pd    0.10538    0.17733   -0.03896
 26 Pd   -0.04016    0.03240    0.03067
 27 Pd   -0.48597   -0.00448   -0.36485
 28 Au    0.25943    0.31827   -0.19409
 29 Pd    0.38967    0.15401   -0.13008
 30 Pd   -0.24688   -0.08169   -0.02349
 31 Pd    0.23909    0.41002    0.11649
 32 Au   -0.40070   -0.15918    0.31651
 33 Pd    0.07512    0.15860   -0.39512
 34 Pd    0.01455   -0.23616    0.01390
 35 Pd   -0.04670    0.10608    0.42324
 36 Au   -0.12926   -0.01553    0.58929
 37 Pd   -0.00255   -0.18568   -0.30089
 38 Au    0.09985   -0.05176   -0.12614

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299753    0.016908   10.124391    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075398    2.186605   10.111145    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.622638    4.031400   10.877645    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791099    1.815518   10.888361    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275785    3.663714   11.690539    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490382    1.458262   11.675733    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.923588    3.269741   12.514180    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169030    1.124517   12.497605    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.709133    2.884168   13.318225    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899256    0.731120   13.348306    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405798    2.569199   14.158088    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576798    0.349533   14.168921    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070678    2.197518   14.983596    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.255413    0.035224   14.990536    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776863    1.796573   15.820460    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.606418    4.026686   15.811689    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488297    1.464857   16.615997    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314160    3.646450   16.619226    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204794    1.123884   17.466330    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970137    3.286003   17.475464    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884292    0.747463   18.249711    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670126    2.921845   18.264765    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.563991    0.394452   19.116855    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.395040    2.573340   19.062032    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.851916    4.379825   10.019867    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674682    6.612368   10.065118    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378215    6.231506   10.891306    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.025882    5.861449   11.670979    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.792671    5.527356   12.507280    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.523783    5.144561   13.332906    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.152376    4.754623   14.162790    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.688053    6.635637   14.996013    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.829241    4.380504   15.016015    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389743    6.244126   15.764077    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.075935    5.838282   16.624205    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.762058    5.506137   17.484363    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.471889    5.127607   18.320193    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.176808    4.744223   19.050400    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.981881    6.955827   19.067875    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:41:33  -117.660584  -1.31
iter:   2 03:42:11  -144.015483  -1.30  -1.82
iter:   3 03:42:49  -114.636678  -1.81  -1.48
iter:   4 03:43:28  -112.283723  -2.28  -2.01
iter:   5 03:44:05  -112.005181  -2.80  -2.32
iter:   6 03:44:44  -112.035935c -2.70  -2.41
iter:   7 03:45:23  -111.787298c -3.41  -2.41
iter:   8 03:46:02  -111.734666  -3.60  -2.62
iter:   9 03:46:40  -111.729969c -4.03  -2.83
iter:  10 03:47:17  -111.726958c -4.55  -2.92
iter:  11 03:47:56  -111.722790c -4.45  -2.98
iter:  12 03:48:34  -111.721970c -4.37  -3.10
iter:  13 03:49:11  -111.721784c -5.02  -3.25
iter:  14 03:49:47  -111.722705c -4.89  -3.31
iter:  15 03:50:25  -111.719890c -5.14  -3.39
iter:  16 03:51:01  -111.719993c -5.31  -3.61
iter:  17 03:51:34  -111.719942c -5.47  -3.65
iter:  18 03:52:11  -111.719364c -5.84  -3.67
iter:  19 03:52:51  -111.719317c -6.19  -3.88
iter:  20 03:53:29  -111.719021c -6.08  -3.94
iter:  21 03:54:06  -111.719252c -6.52  -4.15c
iter:  22 03:54:44  -111.719062c -6.70  -4.11c
iter:  23 03:55:23  -111.719134c -6.81  -4.30c
iter:  24 03:56:01  -111.719195c -7.04  -4.44c
iter:  25 03:56:38  -111.719192c -7.09  -4.51c
iter:  26 03:57:16  -111.719208c -7.29  -4.56c
iter:  27 03:57:55  -111.719161c -7.41c -4.64c

Converged after 27 iterations.

Dipole moment: (0.167841, -1.639736, 0.141656) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -189.816698
Potential:      +27.932466
External:        +0.000000
XC:             +53.816410
Entropy (-ST):   -2.079340
Local:           -2.611668
--------------------------
Free energy:   -112.758831
Extrapolated:  -111.719161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42203    1.44855
  0   288     -0.39219    1.32181
  0   289     -0.37326    1.23458
  0   290     -0.35328    1.13825

  1   287     -0.41005    1.39943
  1   288     -0.38361    1.28287
  1   289     -0.34790    1.11178
  1   290     -0.32555    1.00052


Fermi level: -0.32545

No gap

Forces in eV/Ang:
  0 Pd    0.14713    0.06615    0.25099
  1 Pd    0.02795   -0.03907    0.07317
  2 Pd    0.07016    0.02142   -0.09258
  3 Pd    0.02286   -0.00797   -0.07452
  4 Pd   -0.09243    0.01497   -0.19237
  5 Pd    0.00033   -0.02796   -0.21838
  6 Pd    0.03640    0.16321    0.01721
  7 Pd   -0.13521   -0.03988    0.09705
  8 Au   -0.03019    0.13284    0.02383
  9 Pd   -0.01735    0.06687    0.01312
 10 Pd   -0.00109    0.05796   -0.10685
 11 Pd    0.06112    0.01979   -0.06600
 12 Pd    0.00742   -0.06221   -0.03046
 13 Au    0.06012   -0.11310   -0.06061
 14 Pd    0.03935    0.10237   -0.02218
 15 Au   -0.05626    0.07227   -0.02265
 16 Pd   -0.00426    0.00046    0.08697
 17 Pd    0.02895    0.00449   -0.02918
 18 Pd    0.09417    0.02886    0.14273
 19 Pd    0.08332   -0.03873    0.28586
 20 Pd    0.01002   -0.05727    0.09258
 21 Pd   -0.07703    0.01668   -0.00062
 22 Au   -0.10096    0.05708    0.14244
 23 Pd    0.04076    0.00152   -0.11850
 24 Au   -0.00616   -0.08629   -0.11600
 25 Pd    0.09021   -0.02168   -0.06488
 26 Pd   -0.06598    0.04788   -0.09021
 27 Pd   -0.07991   -0.08342   -0.09844
 28 Au   -0.14119   -0.12943    0.07477
 29 Pd   -0.03717   -0.08937   -0.04971
 30 Pd    0.02565    0.01078   -0.06253
 31 Pd   -0.13451   -0.12011    0.04260
 32 Au    0.16923    0.00951   -0.13100
 33 Pd    0.07874   -0.04526    0.15261
 34 Pd   -0.07106    0.06092    0.05391
 35 Pd    0.07988   -0.00540    0.16278
 36 Au   -0.04847    0.06743    0.19928
 37 Pd   -0.00922   -0.04297   -0.16665
 38 Au   -0.06209   -0.01226   -0.08344

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.319129    0.027041   10.161253    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078554    2.180328   10.126588    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.636513    4.033935   10.865824    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793280    1.811715   10.880411    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265197    3.665321   11.666898    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491423    1.453967   11.646634    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.918752    3.282219   12.513761    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153111    1.124843   12.502733    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.709364    2.889926   13.315770    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898142    0.737982   13.350142    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.409941    2.576236   14.145381    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581422    0.348608   14.162543    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070785    2.190736   14.980199    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.257466    0.029489   14.985166    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778235    1.801151   15.821136    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.603835    4.033809   15.810729    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488470    1.464795   16.624071    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323494    3.643816   16.615456    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219880    1.131451   17.485991    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978734    3.279814   17.512090    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883402    0.743997   18.257528    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.658296    2.921985   18.265331    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.548959    0.405633   19.138667    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.401716    2.575086   19.046017    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.848113    4.367594    9.998574    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686238    6.613253   10.057472    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370430    6.237214   10.882209    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.008549    5.852443   11.653853    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.782253    5.519260   12.511773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.526848    5.137783   13.325237    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.150658    4.754300   14.155675    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.677982    6.630196   15.002676    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.840106    4.378645   15.007720    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.399525    6.242151   15.773265    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.068595    5.840532   16.630224    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.769761    5.507477   17.509429    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.464367    5.134541   18.352164    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.175775    4.736270   19.027132    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.977043    6.953579   19.056668    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:58:53  -113.291465  -2.04
iter:   2 03:59:30  -119.221443  -1.89  -2.11
iter:   3 04:00:09  -112.783892  -2.30  -1.84
iter:   4 04:00:47  -111.879003  -3.10  -2.25
iter:   5 04:01:25  -111.832993  -3.53  -2.76
iter:   6 04:02:02  -111.804890c -4.11  -2.81
iter:   7 04:02:41  -111.799600c -4.53  -3.08
iter:   8 04:03:20  -111.796907c -4.53  -3.17
iter:   9 04:03:57  -111.796757c -4.94  -3.30
iter:  10 04:04:34  -111.797393c -5.17  -3.37
iter:  11 04:05:13  -111.795857c -5.39  -3.37
iter:  12 04:05:50  -111.795543c -5.33  -3.57
iter:  13 04:06:29  -111.795647c -5.87  -3.74
iter:  14 04:07:06  -111.795342c -6.02  -3.85
iter:  15 04:07:44  -111.795304c -5.87  -3.88
iter:  16 04:08:22  -111.795236c -6.29  -4.05c
iter:  17 04:09:00  -111.795122c -6.65  -4.11c
iter:  18 04:09:37  -111.795105c -6.70  -4.08c
iter:  19 04:10:15  -111.795031c -6.89  -4.26c
iter:  20 04:10:52  -111.794997c -7.01  -4.43c
iter:  21 04:11:30  -111.795051c -7.45c -4.54c

Converged after 21 iterations.

Dipole moment: (0.279399, -1.637547, 0.145353) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -192.946952
Potential:      +30.424989
External:        +0.000000
XC:             +54.360566
Entropy (-ST):   -2.068398
Local:           -2.599454
--------------------------
Free energy:   -112.829250
Extrapolated:  -111.795051

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42819    1.43863
  0   288     -0.39751    1.30689
  0   289     -0.38292    1.23946
  0   290     -0.36289    1.14304

  1   287     -0.41872    1.39963
  1   288     -0.39287    1.28572
  1   289     -0.35202    1.08945
  1   290     -0.32937    0.97641


Fermi level: -0.33408

No gap

Forces in eV/Ang:
  0 Pd    0.11715   -0.01347    0.05649
  1 Pd    0.03728   -0.01243    0.02715
  2 Pd   -0.06303    0.01885   -0.07068
  3 Pd    0.02816    0.05128   -0.02569
  4 Pd   -0.02925   -0.01227   -0.13446
  5 Pd   -0.07913    0.03095   -0.09821
  6 Pd    0.02387    0.07784   -0.01672
  7 Pd    0.00099   -0.02893    0.15459
  8 Au    0.02387    0.03765   -0.05603
  9 Pd   -0.04965    0.00165    0.00072
 10 Pd   -0.05283   -0.00210   -0.03735
 11 Pd    0.02974    0.05484   -0.04951
 12 Pd    0.03460    0.00004    0.03260
 13 Au   -0.01257   -0.05095    0.03258
 14 Pd    0.01705    0.02312   -0.00696
 15 Au    0.04419    0.04706    0.06474
 16 Pd    0.02153    0.00656    0.01428
 17 Pd   -0.03523    0.00054   -0.08351
 18 Pd    0.02699   -0.02478    0.00887
 19 Pd    0.07727    0.03623    0.07157
 20 Pd    0.04304   -0.07218    0.06265
 21 Pd    0.01746    0.02776    0.00507
 22 Au   -0.03532    0.03116    0.09810
 23 Pd   -0.02053   -0.00897   -0.06136
 24 Au    0.05065   -0.03147   -0.01909
 25 Pd    0.02797   -0.06748    0.03968
 26 Pd   -0.05158    0.04885   -0.06291
 27 Pd   -0.02647   -0.07647   -0.03485
 28 Au   -0.04835   -0.04395   -0.10621
 29 Pd   -0.06313    0.01251   -0.01851
 30 Pd    0.05430    0.01223   -0.03377
 31 Pd   -0.02472   -0.06676    0.03476
 32 Au   -0.00344    0.00244    0.08784
 33 Pd   -0.00518   -0.02812    0.10971
 34 Pd    0.04926    0.03172   -0.05009
 35 Pd    0.01960   -0.04011    0.04988
 36 Au   -0.02377    0.01433    0.08109
 37 Pd   -0.02454    0.01165   -0.05602
 38 Au   -0.10169    0.00060   -0.01681

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.345107    0.030396   10.188130    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085212    2.175172   10.139867    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.635666    4.037738   10.850223    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798057    1.816301   10.873640    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256571    3.664183   11.637029    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480897    1.456170   11.618671    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.916431    3.296044   12.510191    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146428    1.122848   12.524617    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.714422    2.893823   13.304540    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890900    0.740754   13.351150    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405843    2.579037   14.134512    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586643    0.354782   14.153251    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075497    2.188053   14.983505    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.254512    0.022762   14.988260    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779959    1.803424   15.821750    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.610711    4.043071   15.820314    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491912    1.465665   16.628711    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324822    3.641489   16.601698    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.231843    1.132813   17.496849    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993040    3.281713   17.539282    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888373    0.733455   18.268645    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.654620    2.925300   18.266561    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.536167    0.416707   19.164157    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.402383    2.575177   19.029497    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.852523    4.356989    9.983620    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695593    6.605317   10.059896    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.359670    6.246713   10.869879    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.994117    5.837916   11.639266    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.773337    5.512350   12.496691    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.522087    5.138185   13.318555    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.155818    4.755278   14.147869    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.672435    6.621774   15.011195    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.840616    4.376998   15.019665    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.403182    6.238613   15.789436    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.072943    5.844072   16.625471    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775196    5.503082   17.529727    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.456992    5.139169   18.380963    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.171825    4.733368   19.007629    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.961345    6.952378   19.048888    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:12:20  -112.955396  -2.08
iter:   2 04:12:57  -113.992773  -2.19  -2.17
iter:   3 04:13:35  -113.654746  -2.49  -2.11
iter:   4 04:14:13  -111.874223  -3.19  -2.10
iter:   5 04:14:51  -111.851840  -3.87  -2.91
iter:   6 04:15:28  -111.842898c -4.24  -2.99
iter:   7 04:16:07  -111.839603c -4.43  -3.12
iter:   8 04:16:45  -111.838243c -4.72  -3.24
iter:   9 04:17:23  -111.839402c -5.09  -3.35
iter:  10 04:17:59  -111.838094c -5.35  -3.32
iter:  11 04:18:37  -111.837127c -5.08  -3.47
iter:  12 04:19:15  -111.837268c -5.72  -3.68
iter:  13 04:19:51  -111.837047c -5.97  -3.78
iter:  14 04:20:28  -111.836862c -5.70  -3.87
iter:  15 04:21:05  -111.837234c -6.17  -4.07c
iter:  16 04:21:43  -111.836741c -6.53  -3.89
iter:  17 04:22:22  -111.836747c -6.69  -4.12c
iter:  18 04:23:00  -111.836646c -6.55  -4.23c
iter:  19 04:23:38  -111.836668c -7.17  -4.37c
iter:  20 04:24:16  -111.836634c -7.23  -4.44c
iter:  21 04:24:53  -111.836640c -7.21  -4.54c
iter:  22 04:25:31  -111.836837c -7.25  -4.67c
iter:  23 04:26:10  -111.836679c -7.41c -4.28c

Converged after 23 iterations.

Dipole moment: (0.253841, -1.511681, 0.133167) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -195.736021
Potential:      +32.717912
External:        +0.000000
XC:             +54.799549
Entropy (-ST):   -2.056468
Local:           -2.589885
--------------------------
Free energy:   -112.864912
Extrapolated:  -111.836679

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43612    1.43076
  0   288     -0.40614    1.30127
  0   289     -0.39362    1.24336
  0   290     -0.37357    1.14700

  1   287     -0.42810    1.39753
  1   288     -0.40312    1.28749
  1   289     -0.35864    1.07332
  1   290     -0.33772    0.96882


Fermi level: -0.34395

No gap

Forces in eV/Ang:
  0 Pd    0.05845   -0.03880   -0.03324
  1 Pd    0.03658   -0.01571    0.00637
  2 Pd   -0.05608    0.00232   -0.07283
  3 Pd   -0.01041    0.03104   -0.02496
  4 Pd   -0.02242   -0.03268   -0.04585
  5 Pd   -0.00450    0.01077   -0.03829
  6 Pd    0.02019   -0.00678    0.02186
  7 Pd    0.01777    0.02612    0.09231
  8 Au   -0.02866    0.03516    0.02051
  9 Pd   -0.01590    0.00972    0.01856
 10 Pd   -0.02901   -0.00190   -0.01253
 11 Pd   -0.02606    0.01432   -0.00790
 12 Pd    0.01188    0.00656    0.04590
 13 Au    0.01241   -0.00426    0.01521
 14 Pd    0.02867   -0.02896   -0.00679
 15 Au    0.01699   -0.01993    0.01567
 16 Pd   -0.01282   -0.01432   -0.01789
 17 Pd    0.00967    0.00539   -0.05014
 18 Pd    0.01810   -0.01377   -0.03623
 19 Pd    0.00497    0.00953   -0.00919
 20 Pd    0.02558   -0.01974    0.03426
 21 Pd    0.05802   -0.00378    0.03167
 22 Au    0.00877    0.00082    0.03706
 23 Pd   -0.02986    0.00349   -0.01027
 24 Au    0.03764   -0.01127   -0.02285
 25 Pd    0.01039   -0.01502    0.01856
 26 Pd   -0.00625    0.01702   -0.02793
 27 Pd   -0.01304   -0.00240   -0.00937
 28 Au   -0.03242   -0.00636   -0.00663
 29 Pd   -0.00885    0.05386    0.00346
 30 Pd   -0.02990    0.00235   -0.03508
 31 Pd    0.01241   -0.02392   -0.01214
 32 Au    0.03442   -0.02414    0.03883
 33 Pd    0.00953    0.01843    0.01941
 34 Pd    0.01643    0.02020   -0.01979
 35 Pd   -0.01877   -0.00744    0.02322
 36 Au    0.01413   -0.00801    0.04176
 37 Pd   -0.03932    0.02498   -0.00938
 38 Au   -0.07595    0.00626    0.02190

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.362573    0.027473   10.195998    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092366    2.170707   10.146759    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.630063    4.039372   10.834532    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798094    1.820999   10.867452    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249858    3.659599   11.619807    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477831    1.457544   11.602038    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.917264    3.299817   12.512055    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144989    1.126370   12.543110    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.712073    2.899697   13.303784    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886790    0.743666   13.354239    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401704    2.580471   14.128269    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584814    0.357943   14.149035    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078283    2.187384   14.990215    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.255375    0.020259   14.990534    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784289    1.800070   15.821313    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.614746    4.043546   15.824899    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491093    1.463894   16.628368    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.328230    3.641038   16.590756    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.239753    1.132622   17.497534    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998441    3.282529   17.550181    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892877    0.727835   18.277026    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.659843    2.925499   18.271364    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.531822    0.421508   19.179115    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.399500    2.576041   19.021531    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.858069    4.350903    9.973164    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701059    6.601622   10.062013    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.355007    6.252258   10.861767    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.985668    5.832725   11.631496    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.765646    5.509152   12.492248    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.520652    5.145061   13.316142    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.152405    4.755683   14.140094    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.671791    6.616256   15.012724    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.846298    4.372770   15.027443    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.406810    6.240241   15.796805    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.075375    5.847688   16.622345    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.774918    5.501279   17.541976    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.455896    5.140117   18.399072    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.165266    4.734758   18.997908    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.946422    6.952566   19.048285    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:27:09  -112.103771  -2.57
iter:   2 04:27:47  -112.014270  -2.86  -2.49
iter:   3 04:28:25  -111.930463c -3.56  -2.65
iter:   4 04:29:03  -111.866201c -4.09  -2.73
iter:   5 04:29:41  -111.853875c -4.60  -3.03
iter:   6 04:30:19  -111.850985c -4.63  -3.28
iter:   7 04:30:59  -111.850065c -5.01  -3.44
iter:   8 04:31:38  -111.849702c -5.35  -3.53
iter:   9 04:32:14  -111.849455c -5.44  -3.64
iter:  10 04:32:53  -111.849884c -5.63  -3.86
iter:  11 04:33:31  -111.849488c -6.08  -3.87
iter:  12 04:34:08  -111.849548c -6.32  -3.90
iter:  13 04:34:45  -111.849365c -6.42  -4.11c
iter:  14 04:35:22  -111.849443c -6.45  -4.21c
iter:  15 04:36:01  -111.849319c -6.73  -4.36c
iter:  16 04:36:39  -111.849306c -7.06  -4.50c
iter:  17 04:37:17  -111.849286c -7.29  -4.59c
iter:  18 04:37:56  -111.849334c -7.42c -4.69c

Converged after 18 iterations.

Dipole moment: (0.536039, -1.208584, 0.099308) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -197.316298
Potential:      +34.004323
External:        +0.000000
XC:             +55.075401
Entropy (-ST):   -2.049734
Local:           -2.587893
--------------------------
Free energy:   -112.874201
Extrapolated:  -111.849334

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44162    1.42776
  0   288     -0.41298    1.30406
  0   289     -0.40073    1.24750
  0   290     -0.37936    1.14486

  1   287     -0.43472    1.39921
  1   288     -0.41048    1.29268
  1   289     -0.36423    1.07012
  1   290     -0.34424    0.97031


Fermi level: -0.35018

No gap

Forces in eV/Ang:
  0 Pd    0.02118   -0.01830   -0.02661
  1 Pd    0.01357   -0.01762    0.00699
  2 Pd   -0.02748   -0.00551   -0.00875
  3 Pd   -0.00276    0.00550    0.01291
  4 Pd   -0.01588   -0.01905   -0.00001
  5 Pd    0.01178    0.00598    0.00557
  6 Pd   -0.00254   -0.02024    0.01570
  7 Pd    0.01491    0.01717   -0.01600
  8 Au    0.00171    0.00912   -0.01685
  9 Pd   -0.00159    0.00229   -0.01042
 10 Pd   -0.02930   -0.00198   -0.00608
 11 Pd   -0.00522    0.01031   -0.01796
 12 Pd    0.00970    0.02148    0.03146
 13 Au   -0.01100   -0.00671    0.00707
 14 Pd    0.00820   -0.02545    0.02441
 15 Au    0.02049   -0.00988    0.02107
 16 Pd    0.00386   -0.01010   -0.02034
 17 Pd    0.00375    0.00340   -0.00599
 18 Pd   -0.01079   -0.01628   -0.01499
 19 Pd   -0.00214   -0.00286   -0.03099
 20 Pd    0.00810    0.00518   -0.00331
 21 Pd    0.03030   -0.00856    0.01398
 22 Au    0.00628   -0.00701    0.00536
 23 Pd   -0.00381   -0.00506   -0.00086
 24 Au    0.01185    0.00575   -0.00102
 25 Pd   -0.00212    0.01765    0.02562
 26 Pd    0.00905   -0.00086    0.00144
 27 Pd    0.00894    0.02234    0.00203
 28 Au   -0.00485    0.01330    0.00074
 29 Pd   -0.01415    0.01850   -0.02122
 30 Pd   -0.00523   -0.00093   -0.02236
 31 Pd    0.02686   -0.00805    0.00017
 32 Au   -0.01044   -0.00250    0.02454
 33 Pd   -0.00401    0.00227    0.00344
 34 Pd    0.01413   -0.00501   -0.01760
 35 Pd   -0.01825    0.00675    0.00256
 36 Au   -0.00423   -0.00386   -0.00688
 37 Pd   -0.01829    0.01016    0.01016
 38 Au   -0.02491    0.01284    0.01992

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.857    16.857   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     64.813    64.813   1.4% ||
Hamiltonian:                                10.268     0.064   0.0% |
 Atomic:                                     1.382     0.640   0.0% |
  XC Correction:                             0.742     0.742   0.0% |
 Calculate atomic Hamiltonians:              5.160     5.160   0.1% |
 Communicate:                                0.098     0.098   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.036     0.036   0.0% |
 XC 3D grid:                                 3.527     3.527   0.1% |
LCAO initialization:                        57.793     0.406   0.0% |
 LCAO eigensolver:                           4.692     0.001   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.022     0.022   0.0% |
  Distribute overlap matrix:                 0.184     0.184   0.0% |
  Orbital Layouts:                           0.328     0.328   0.0% |
  Potential matrix:                          4.103     4.103   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              51.575    51.575   1.1% |
 Set positions (LCAO WFS):                   1.119     0.239   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.576     0.576   0.0% |
  ST tci:                                    0.234     0.234   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.429     0.429   0.0% |
Redistribute:                                0.021     0.021   0.0% |
SCF-cycle:                                4569.682    85.509   1.8% ||
 Davidson:                                3874.953   762.476  16.1% |-----|
  Apply H:                                 371.855   364.410   7.7% |--|
   HMM T:                                    7.446     7.446   0.2% |
  Subspace diag:                           646.019     0.030   0.0% |
   calc_h_matrix:                          474.077   102.104   2.2% ||
    Apply H:                               371.973   364.308   7.7% |--|
     HMM T:                                  7.666     7.666   0.2% |
   diagonalize:                             12.429    12.429   0.3% |
   rotate_psi:                             159.483   159.483   3.4% ||
  calc. matrices:                         1368.221   621.505  13.1% |----|
   Apply H:                                746.716   731.489  15.4% |-----|
    HMM T:                                  15.227    15.227   0.3% |
  diagonalize:                             400.297   400.297   8.4% |--|
  rotate_psi:                              326.085   326.085   6.9% |--|
 Density:                                  363.650     0.005   0.0% |
  Atomic density matrices:                   1.189     1.189   0.0% |
  Mix:                                     153.822   153.822   3.2% ||
  Multipole moments:                         0.087     0.087   0.0% |
  Pseudo density:                          208.547   208.541   4.4% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              231.468     1.431   0.0% |
  Atomic:                                   33.840    16.991   0.4% |
   XC Correction:                           16.848    16.848   0.4% |
  Calculate atomic Hamiltonians:           118.697   118.697   2.5% ||
  Communicate:                               1.789     1.789   0.0% |
  Poisson:                                   0.884     0.884   0.0% |
  XC 3D grid:                               74.828    74.828   1.6% ||
 Orthonormalize:                            14.102     0.002   0.0% |
  calc_s_matrix:                             2.047     2.047   0.0% |
  inverse-cholesky:                          0.465     0.465   0.0% |
  projections:                               8.200     8.200   0.2% |
  rotate_psi_s:                              3.388     3.388   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      24.911    24.911   0.5% |
-------------------------------------------------------------------
Total:                                              4744.777 100.0%

Memory usage: 926.96 MiB
Date: Mon Mar 27 04:38:09 2023
