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

User:   lacmarco@node057.cluster
Date:   Mon Mar 27 01:08:12 2023
Arch:   x86_64
Pid:    97054
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: -8249978.888572

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: 174.38 MiB
  Calculator: 456.46 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: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 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: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Au                   
                   PPd                         
              Au             Pd    Au          
              Au      Pd     Au                
        Pd             Pd             Pd       
                PPd             Pd             
           Au             Au                   
                   PPd    Pd                   
              Pd    Pd       Pd    Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PPd             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 Pd     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 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     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 Au     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 Au     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 Pd    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 Au     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 Pd     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 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   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 01:10:19  -142.444372
iter:   2 01:11:01  -136.168460  -1.26  -1.20
iter:   3 01:11:44  -138.703158  -1.55  -1.25
iter:   4 01:12:27  -128.636318  -1.48  -1.24
iter:   5 01:13:10  -122.002994  -0.76  -1.31
iter:   6 01:13:52  -117.305701  -1.29  -1.56
iter:   7 01:14:35  -112.858047  -1.93  -1.76
iter:   8 01:15:18  -110.881458  -2.04  -1.83
iter:   9 01:15:59  -110.381700  -2.20  -1.93
iter:  10 01:16:42  -110.440726  -2.36  -2.04
iter:  11 01:17:24  -109.840407  -3.09  -2.09
iter:  12 01:18:07  -109.726923  -3.43  -2.15
iter:  13 01:18:51  -109.628193c -3.01  -2.21
iter:  14 01:19:33  -109.438152  -2.79  -2.29
iter:  15 01:20:16  -109.430401c -3.48  -2.53
iter:  16 01:20:58  -109.418544c -3.89  -2.61
iter:  17 01:21:42  -109.420077c -3.75  -2.70
iter:  18 01:22:25  -109.408840c -4.03  -2.75
iter:  19 01:23:08  -109.402357c -4.37  -2.88
iter:  20 01:23:51  -109.396956c -4.55  -3.01
iter:  21 01:24:35  -109.397627c -5.01  -3.16
iter:  22 01:25:17  -109.394967c -4.84  -3.24
iter:  23 01:26:00  -109.394818c -5.25  -3.41
iter:  24 01:26:43  -109.394124c -5.61  -3.67
iter:  25 01:27:26  -109.394827c -6.20  -3.82
iter:  26 01:28:10  -109.393956c -6.15  -3.85
iter:  27 01:28:53  -109.394186c -6.41  -3.97
iter:  28 01:29:36  -109.393965c -6.84  -4.08c
iter:  29 01:30:19  -109.393941c -6.75  -4.10c
iter:  30 01:31:02  -109.393902c -6.85  -4.20c
iter:  31 01:31:45  -109.394222c -7.06  -4.35c
iter:  32 01:32:28  -109.393943c -7.40c -4.35c

Converged after 32 iterations.

Dipole moment: (0.926332, -0.146316, -0.042707) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -185.214076
Potential:      +23.348984
External:        +0.000000
XC:             +56.202725
Entropy (-ST):   -2.104982
Local:           -2.679085
--------------------------
Free energy:   -110.446434
Extrapolated:  -109.393943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53096    1.46655
  0   283     -0.51357    1.39581
  0   284     -0.47294    1.21227
  0   285     -0.42749    0.98827

  1   282     -0.48666    1.27672
  1   283     -0.45328    1.11671
  1   284     -0.44422    1.07182
  1   285     -0.42530    0.97732


Fermi level: -0.42983

No gap

Forces in eV/Ang:
  0 Pd    0.21649    0.17753    0.58681
  1 Pd    0.01499   -0.11433    0.42698
  2 Pd    0.18955    0.04731    0.13823
  3 Pd    0.05698   -0.07275    0.16302
  4 Pd   -0.13432   -0.09052   -0.33991
  5 Pd   -0.03921    0.00125   -0.19075
  6 Pd   -0.05962   -0.14241    0.00402
  7 Pd   -0.07805    0.02278   -0.09460
  8 Pd    0.10320    0.02668   -0.10476
  9 Pd   -0.01559   -0.08048   -0.10886
 10 Pd   -0.06798   -0.10774    0.05943
 11 Pd    0.03716    0.05851   -0.12138
 12 Pd   -0.18244   -0.23557   -0.26711
 13 Pd    0.09420    0.15000   -0.01223
 14 Au    0.00395   -0.23608   -0.41867
 15 Pd    0.31480    0.12936   -0.36259
 16 Pd    0.43033   -0.05405   -0.20786
 17 Pd   -0.12467   -0.20772   -0.03582
 18 Pd   -0.07824   -0.02428    0.11230
 19 Au   -0.31433   -0.06423    0.65823
 20 Pd   -0.19791   -0.23136    0.07832
 21 Au    0.19058    0.10836    0.68790
 22 Au    0.11544    0.07951    0.32944
 23 Pd   -0.01376   -0.00330   -0.28715
 24 Au   -0.09493   -0.08361   -0.27129
 25 Pd    0.04621    0.10145    0.10603
 26 Pd   -0.08290    0.05140    0.03518
 27 Pd   -0.17053    0.10380   -0.28007
 28 Pd    0.09000    0.09267    0.18239
 29 Pd   -0.13314   -0.02991   -0.07235
 30 Au   -0.01250    0.02884   -0.04968
 31 Pd   -0.08755   -0.07929   -0.19490
 32 Pd    0.05568    0.15856   -0.42771
 33 Pd   -0.09459   -0.19155   -0.11709
 34 Pd    0.17467    0.28114    0.06378
 35 Au    0.06671    0.45055    0.38848
 36 Pd   -0.01425    0.02193   -0.03615
 37 Au   -0.20087   -0.04722   -0.05132

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301297    0.017753   10.127695    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075979    2.186778   10.111711    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.606354    4.034785   10.902062    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798265    1.824568   10.904541    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266216    3.654633   11.673473    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480894    1.465599   11.688389    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965933    3.283077   12.527091    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169259    1.101384   12.517229    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700304    2.933616   13.335438    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893592    0.724689   13.335028    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375433    2.553806   14.171083    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591116    0.372220   14.153001    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056235    2.174654   14.957653    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289067    0.015000   14.983141    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792962    1.808235   15.761722    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.618879    4.042991   15.767331    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.527848    1.460069   16.602029    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.267180    3.642914   16.619232    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169240    1.096678   17.453270    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.940463    3.290894   17.507862    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875360    0.709601   18.269096    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.709042    2.941784   18.330055    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.598943    0.374319   19.113433    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380855    2.564250   19.051774    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.859819    4.388062   10.041885    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668765    6.604779   10.079617    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.373941    6.233406   10.891757    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.057426    5.872277   11.679457    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.775728    5.504795   12.544928    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.471502    5.126169   13.338679    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.175813    4.765675   14.160171    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.655389    6.586706   14.964874    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874879    4.412279   14.941593    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372773    6.209111   15.791880    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.091946    5.890011   16.629193    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.773399    5.540583   17.480888    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483391    5.131353   18.257650    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.156977    4.758070   19.075358    ( 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 01:33:49  -123.704600  -1.36
iter:   2 01:34:32  -174.078235  -0.86  -1.64
iter:   3 01:35:14  -116.200264  -1.58  -1.31
iter:   4 01:35:55  -110.450360  -2.05  -1.89
iter:   5 01:36:37  -109.813373  -2.56  -2.25
iter:   6 01:37:17  -109.715886  -3.17  -2.48
iter:   7 01:37:55  -109.675318c -3.43  -2.62
iter:   8 01:38:34  -109.736283c -3.45  -2.74
iter:   9 01:39:10  -109.666540c -3.88  -2.62
iter:  10 01:39:43  -109.641246c -4.42  -2.82
iter:  11 01:40:23  -109.638206c -4.77  -2.99
iter:  12 01:41:06  -109.633666c -4.69  -3.07
iter:  13 01:41:50  -109.633292c -4.74  -3.20
iter:  14 01:42:33  -109.634341c -5.04  -3.32
iter:  15 01:43:16  -109.645920c -4.78  -3.27
iter:  16 01:43:59  -109.633316c -5.18  -3.17
iter:  17 01:44:43  -109.632657c -5.32  -3.49
iter:  18 01:45:26  -109.632650c -5.56  -3.69
iter:  19 01:46:08  -109.632832c -6.00  -3.89
iter:  20 01:46:52  -109.632641c -6.40  -3.99
iter:  21 01:47:35  -109.632846c -6.14  -4.05c
iter:  22 01:48:18  -109.632399c -6.59  -4.14c
iter:  23 01:48:59  -109.632668c -6.95  -4.18c
iter:  24 01:49:38  -109.632687c -7.09  -4.28c
iter:  25 01:50:19  -109.632653c -6.90  -4.37c
iter:  26 01:50:57  -109.632642c -7.34  -4.68c
iter:  27 01:51:38  -109.632664c -7.65c -4.80c

Converged after 27 iterations.

Dipole moment: (0.376900, -1.806660, 0.149508) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -193.486788
Potential:      +30.549709
External:        +0.000000
XC:             +57.030332
Entropy (-ST):   -2.103142
Local:           -2.674346
--------------------------
Free energy:   -110.684235
Extrapolated:  -109.632664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53998    1.46105
  0   283     -0.52440    1.39757
  0   284     -0.48409    1.21573
  0   285     -0.44210    1.00927

  1   282     -0.49626    1.27295
  1   283     -0.46373    1.11686
  1   284     -0.45799    1.08848
  1   285     -0.43375    0.96749


Fermi level: -0.44025

No gap

Forces in eV/Ang:
  0 Pd    0.15110    0.11017    0.30176
  1 Pd    0.05606   -0.03078    0.22150
  2 Pd   -0.00570    0.04983    0.01724
  3 Pd    0.06162    0.03170    0.07035
  4 Pd   -0.05814   -0.01229   -0.15416
  5 Pd   -0.05306    0.03381   -0.12658
  6 Pd   -0.02108    0.03919   -0.04649
  7 Pd   -0.09626    0.00357    0.08834
  8 Pd    0.03790   -0.00670   -0.10949
  9 Pd   -0.01637   -0.03811   -0.10447
 10 Pd    0.00643   -0.00690   -0.16090
 11 Pd    0.06759   -0.04317   -0.10900
 12 Pd    0.00177   -0.00001   -0.01046
 13 Pd   -0.00169   -0.02037   -0.10868
 14 Au   -0.01106    0.17326    0.19341
 15 Pd   -0.10013   -0.04855    0.02966
 16 Pd   -0.08839   -0.04434   -0.02790
 17 Pd    0.09010   -0.01042   -0.09650
 18 Pd    0.06063    0.01145    0.06079
 19 Au    0.18618   -0.04409    0.14890
 20 Pd    0.08513    0.04117   -0.06130
 21 Au   -0.11538    0.03251    0.06076
 22 Au    0.01482    0.04236    0.08305
 23 Pd    0.03651   -0.02550   -0.13350
 24 Au    0.01705   -0.05991   -0.03631
 25 Pd    0.03713   -0.05216    0.09435
 26 Pd   -0.03768    0.00844    0.00366
 27 Pd   -0.08768   -0.06495   -0.08013
 28 Pd   -0.08523    0.00558   -0.13752
 29 Pd    0.06500   -0.00595   -0.10870
 30 Au   -0.00867    0.00594   -0.08125
 31 Pd   -0.05282   -0.01547    0.01592
 32 Pd   -0.01304   -0.05841    0.10846
 33 Pd    0.06492    0.02776    0.02000
 34 Pd    0.07401   -0.00796    0.05467
 35 Au   -0.05155   -0.11591    0.15539
 36 Pd   -0.00343    0.04277   -0.05496
 37 Au   -0.19892    0.04581   -0.00509

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.322089    0.033304   10.172283    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082397    2.181149   10.144366    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.609492    4.041164   10.906686    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806123    1.826585   10.915456    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257203    3.651496   11.649899    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474322    1.469316   11.670785    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962449    3.284530   12.522096    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157200    1.102225   12.524998    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706489    2.933415   13.321406    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891495    0.718932   13.321461    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374786    2.550915   14.154694    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599233    0.368667   14.138692    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052809    2.169980   14.951212    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290751    0.015752   14.971032    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.791833    1.822468   15.774532    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.614192    4.040256   15.763376    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.526735    1.454156   16.594859    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.274544    3.637655   16.607985    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.174307    1.097446   17.462134    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.954554    3.284805   17.537178    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880728    0.709506   18.263957    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.700225    2.947484   18.350335    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.602851    0.380522   19.129036    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384568    2.561400   19.031501    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.859798    4.379862   10.032538    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673735    6.601097   10.092022    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368182    6.235347   10.892855    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.044470    5.867246   11.665153    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.768207    5.507243   12.533531    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.475957    5.124927   13.325375    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.174619    4.766895   14.150315    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.647885    6.583444   14.962746    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874560    4.409048   14.944949    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.377984    6.208342   15.791741    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.103492    5.894719   16.636427    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.769093    5.536866   17.505560    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482734    5.136459   18.250932    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.131273    4.762135   19.073784    ( 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 01:52:40  -114.092915  -2.02
iter:   2 01:53:22  -138.647875  -1.32  -1.88
iter:   3 01:54:14  -112.246782  -1.94  -1.52
iter:   4 01:55:12  -109.909288  -2.49  -2.11
iter:   5 01:56:07  -109.747689  -3.19  -2.61
iter:   6 01:56:50  -109.721742c -3.75  -2.80
iter:   7 01:57:34  -109.717492c -4.33  -2.94
iter:   8 01:58:17  -109.725713c -3.90  -2.99
iter:   9 01:59:01  -109.709313c -4.54  -2.95
iter:  10 01:59:44  -109.701885c -5.19  -3.12
iter:  11 02:00:26  -109.700185c -5.13  -3.35
iter:  12 02:01:10  -109.699500c -5.29  -3.49
iter:  13 02:01:52  -109.699516c -5.66  -3.56
iter:  14 02:02:35  -109.699616c -5.71  -3.64
iter:  15 02:03:18  -109.702128c -5.36  -3.56
iter:  16 02:03:57  -109.699458c -5.97  -3.64
iter:  17 02:04:29  -109.699527c -6.29  -3.91
iter:  18 02:05:01  -109.699587c -6.58  -4.13c
iter:  19 02:05:33  -109.699519c -6.51  -4.21c
iter:  20 02:06:05  -109.699475c -6.91  -4.30c
iter:  21 02:06:37  -109.699370c -6.97  -4.42c
iter:  22 02:07:09  -109.699643c -7.19  -4.49c
iter:  23 02:07:41  -109.699411c -7.09  -4.40c
iter:  24 02:08:13  -109.699457c -7.57c -4.72c

Converged after 24 iterations.

Dipole moment: (0.468562, -2.500618, 0.230570) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -193.658380
Potential:      +30.605056
External:        +0.000000
XC:             +57.069303
Entropy (-ST):   -2.096294
Local:           -2.667288
--------------------------
Free energy:   -110.747604
Extrapolated:  -109.699457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54858    1.46426
  0   283     -0.53180    1.39597
  0   284     -0.49099    1.21153
  0   285     -0.45291    1.02440

  1   282     -0.50536    1.27903
  1   283     -0.47195    1.11900
  1   284     -0.46663    1.09270
  1   285     -0.43948    0.95727


Fermi level: -0.44803

No gap

Forces in eV/Ang:
  0 Pd    0.09361    0.03852    0.08697
  1 Pd    0.07388   -0.01149    0.07896
  2 Pd   -0.05106    0.02692   -0.06995
  3 Pd    0.03603    0.03178   -0.01675
  4 Pd   -0.01381    0.00385   -0.09129
  5 Pd   -0.03531    0.01847   -0.09624
  6 Pd    0.00630    0.06549    0.03664
  7 Pd   -0.03802    0.03056    0.16701
  8 Pd   -0.03006   -0.00833    0.02791
  9 Pd    0.00944    0.04066    0.08742
 10 Pd   -0.01467    0.04098   -0.09156
 11 Pd   -0.03440    0.02364   -0.01705
 12 Pd    0.05538    0.03732    0.04546
 13 Pd   -0.02686   -0.05816   -0.02090
 14 Au    0.00354    0.03199    0.02622
 15 Pd   -0.05205   -0.02360    0.03708
 16 Pd   -0.09179   -0.01803   -0.01967
 17 Pd    0.10239    0.01089   -0.09936
 18 Pd    0.07287   -0.00759    0.00226
 19 Au    0.01487    0.03560    0.08290
 20 Pd    0.07061   -0.01420   -0.03285
 21 Au   -0.00391    0.00158    0.04449
 22 Au    0.00171    0.05414    0.00931
 23 Pd   -0.00892   -0.02014   -0.09269
 24 Au    0.03086   -0.03987   -0.01766
 25 Pd    0.03706   -0.06353    0.02019
 26 Pd    0.00752   -0.00080   -0.05581
 27 Pd   -0.06490   -0.10495   -0.03322
 28 Pd   -0.08868   -0.03930   -0.05871
 29 Pd    0.02981    0.02105    0.00431
 30 Au    0.01517   -0.01011   -0.03890
 31 Pd    0.01018   -0.01053    0.03145
 32 Pd   -0.03586   -0.03890    0.09048
 33 Pd    0.04840    0.04404   -0.01584
 34 Pd    0.02034   -0.06017    0.02417
 35 Au   -0.01180   -0.05690    0.07314
 36 Pd   -0.03844    0.01056   -0.06861
 37 Au   -0.09444    0.01691   -0.02941

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.348503    0.048266   10.212415    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097037    2.175513   10.176139    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605073    4.048751   10.899295    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815906    1.831599   10.919498    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249496    3.649651   11.621152    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465424    1.473857   11.645645    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961217    3.293786   12.525784    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145033    1.107699   12.553621    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705658    2.932334   13.318491    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891894    0.721902   13.328112    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371361    2.554841   14.133859    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597746    0.371585   14.128345    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057875    2.171004   14.952378    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288373    0.008698   14.962351    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.791953    1.830804   15.779122    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607760    4.036915   15.763129    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516963    1.448095   16.586127    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292405    3.634584   16.586977    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187072    1.096282   17.467683    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.959170    3.287028   17.570943    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891810    0.704408   18.257494    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.698117    2.951509   18.374485    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.606211    0.392730   19.141246    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384592    2.556944   19.004601    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.863517    4.368999   10.022414    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682305    6.590690   10.101858    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.365878    6.236683   10.884928    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.026539    5.849733   11.650321    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752026    5.503208   12.521541    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.480979    5.127358   13.319436    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.176351    4.766174   14.139303    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.645192    6.579406   14.964435    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869425    4.403426   14.955514    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386741    6.212649   15.787753    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.113815    5.890649   16.644148    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766179    5.531734   17.532499    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476196    5.140599   18.236739    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.102798    4.765991   19.067829    ( 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 02:09:02  -111.328506  -2.05
iter:   2 02:09:34  -123.929143  -1.73  -2.11
iter:   3 02:10:06  -110.572468  -2.26  -1.68
iter:   4 02:10:38  -109.788351  -2.90  -2.31
iter:   5 02:11:10  -109.761621  -3.55  -2.85
iter:   6 02:11:42  -109.753989c -4.25  -2.95
iter:   7 02:12:14  -109.747638c -4.40  -3.05
iter:   8 02:12:46  -109.744548c -4.53  -3.19
iter:   9 02:13:18  -109.743392c -4.97  -3.38
iter:  10 02:13:49  -109.744100c -5.22  -3.52
iter:  11 02:14:21  -109.743476c -5.32  -3.62
iter:  12 02:14:52  -109.743063c -5.49  -3.38
iter:  13 02:15:24  -109.742852c -5.83  -3.73
iter:  14 02:15:56  -109.742910c -5.98  -3.81
iter:  15 02:16:28  -109.742913c -6.03  -3.97
iter:  16 02:16:59  -109.742730c -6.40  -4.07c
iter:  17 02:17:31  -109.742861c -6.73  -4.13c
iter:  18 02:18:03  -109.742489c -6.56  -4.14c
iter:  19 02:18:35  -109.742692c -7.07  -4.19c
iter:  20 02:19:06  -109.742626c -7.17  -4.35c
iter:  21 02:19:38  -109.742664c -7.13  -4.37c
iter:  22 02:20:10  -109.742705c -7.28  -4.49c
iter:  23 02:20:50  -109.742688c -7.64c -4.71c

Converged after 23 iterations.

Dipole moment: (0.371111, -2.891571, 0.278746) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -193.952848
Potential:      +30.775814
External:        +0.000000
XC:             +57.131515
Entropy (-ST):   -2.082655
Local:           -2.655842
--------------------------
Free energy:   -110.784016
Extrapolated:  -109.742688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55918    1.46559
  0   283     -0.54297    1.39977
  0   284     -0.50032    1.20709
  0   285     -0.46792    1.04812

  1   282     -0.51741    1.28726
  1   283     -0.48422    1.12893
  1   284     -0.47816    1.09900
  1   285     -0.44826    0.94989


Fermi level: -0.45829

No gap

Forces in eV/Ang:
  0 Pd    0.03734   -0.02466   -0.05674
  1 Pd    0.06348   -0.02059   -0.00996
  2 Pd   -0.03731   -0.00605   -0.05516
  3 Pd   -0.01815   -0.00397   -0.03062
  4 Pd   -0.00639   -0.00510   -0.02404
  5 Pd    0.01033   -0.00458   -0.02298
  6 Pd    0.02941    0.01325    0.05198
  7 Pd    0.03419    0.01718    0.09086
  8 Pd   -0.03084    0.04403    0.05138
  9 Pd   -0.01603    0.01894    0.05815
 10 Pd   -0.03179    0.04275    0.01111
 11 Pd   -0.02016    0.02387   -0.00980
 12 Pd    0.03081    0.01888    0.09353
 13 Pd   -0.04084   -0.02159    0.06976
 14 Au   -0.01170   -0.01613    0.03808
 15 Pd    0.01624    0.00474    0.03064
 16 Pd    0.01001    0.01790   -0.02131
 17 Pd    0.01178   -0.00104   -0.05243
 18 Pd    0.02601   -0.02980   -0.05288
 19 Au   -0.02214    0.01398    0.03266
 20 Pd    0.02980   -0.00573   -0.01376
 21 Au    0.00269   -0.00864   -0.00319
 22 Au   -0.00271   -0.00617   -0.03531
 23 Pd    0.00132    0.00113   -0.05966
 24 Au    0.01303   -0.00155   -0.02111
 25 Pd    0.02690    0.00246    0.01605
 26 Pd    0.01033    0.00871   -0.05357
 27 Pd   -0.02143   -0.03877   -0.01504
 28 Pd   -0.01635   -0.02374    0.03398
 29 Pd   -0.03418    0.01732    0.01531
 30 Au   -0.01495    0.01024   -0.01380
 31 Pd    0.00941   -0.03581    0.02677
 32 Pd   -0.00504    0.01287    0.07494
 33 Pd    0.03158    0.00247   -0.02095
 34 Pd   -0.02268   -0.01560   -0.01052
 35 Au   -0.00171    0.00477   -0.00620
 36 Pd   -0.00774   -0.02115   -0.06495
 37 Au   -0.02989    0.01563   -0.01872

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.360929    0.050211   10.219311    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108407    2.171068   10.185526    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600258    4.050286   10.891997    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816528    1.832227   10.918161    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245929    3.648174   11.609520    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464184    1.474631   11.635751    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964108    3.297143   12.532063    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145333    1.110878   12.570874    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702712    2.937639   13.322109    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889606    0.723784   13.334203    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366705    2.560319   14.129194    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596328    0.374475   14.123057    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061935    2.172699   14.963132    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283183    0.005020   14.967675    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.790324    1.832412   15.786619    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.608065    4.036553   15.766172    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516566    1.448365   16.580811    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297948    3.633036   16.575157    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193205    1.092486   17.463457    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.959379    3.288118   17.585498    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898161    0.702786   18.253902    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.696714    2.952048   18.381521    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.607090    0.394977   19.141464    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385367    2.555895   18.989370    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.865720    4.365674   10.016523    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687887    6.588734   10.107528    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.365828    6.238323   10.877133    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.018777    5.841248   11.643608    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746148    5.500013   12.522025    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478214    5.129705   13.318182    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.174562    4.767546   14.134159    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.644676    6.573715   14.967654    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.867925    4.403637   14.967033    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392940    6.213477   15.784432    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.114598    5.888890   16.645289    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.764804    5.531011   17.540251    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474058    5.139470   18.225202    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.090167    4.769226   19.064249    ( 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 02:21:58  -109.880156  -2.70
iter:   2 02:22:42  -111.591021  -2.74  -2.61
iter:   3 02:23:27  -109.778537  -3.15  -2.09
iter:   4 02:24:11  -109.759077  -3.95  -3.06
iter:   5 02:24:55  -109.757807c -4.72  -3.23
iter:   6 02:25:39  -109.756972c -4.96  -3.35
iter:   7 02:26:31  -109.756580c -5.02  -3.47
iter:   8 02:27:27  -109.757727c -5.30  -3.68
iter:   9 02:28:14  -109.756193c -5.70  -3.71
iter:  10 02:28:58  -109.756415c -5.76  -3.77
iter:  11 02:29:43  -109.756413c -5.92  -3.98
iter:  12 02:30:28  -109.756097c -6.35  -4.08c
iter:  13 02:31:10  -109.756162c -6.50  -4.23c
iter:  14 02:31:55  -109.755974c -6.76  -4.32c
iter:  15 02:32:39  -109.756064c -6.98  -4.43c
iter:  16 02:33:23  -109.755934c -7.10  -4.51c
iter:  17 02:34:07  -109.756093c -7.44c -4.47c

Converged after 17 iterations.

Dipole moment: (0.227419, -2.853552, 0.277562) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -193.741005
Potential:      +30.556114
External:        +0.000000
XC:             +57.112711
Entropy (-ST):   -2.076696
Local:           -2.645566
--------------------------
Free energy:   -110.794441
Extrapolated:  -109.756093

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56334    1.46844
  0   283     -0.54732    1.40362
  0   284     -0.50275    1.20228
  0   285     -0.47229    1.05277

  1   282     -0.52124    1.28910
  1   283     -0.48837    1.13245
  1   284     -0.48111    1.09662
  1   285     -0.45118    0.94730


Fermi level: -0.46172

No gap

Forces in eV/Ang:
  0 Pd    0.01754   -0.01762   -0.04203
  1 Pd    0.02787   -0.01662   -0.01012
  2 Pd   -0.01294   -0.01811   -0.01571
  3 Pd   -0.00585   -0.00642    0.00159
  4 Pd   -0.00029   -0.01390    0.00525
  5 Pd    0.02286   -0.00543    0.00904
  6 Pd    0.01268   -0.00506    0.03519
  7 Pd    0.01817    0.00008    0.01174
  8 Pd   -0.02208    0.01637    0.02426
  9 Pd    0.00250    0.01278    0.03295
 10 Pd   -0.00943    0.01603    0.00614
 11 Pd   -0.02269    0.02451   -0.01943
 12 Pd    0.00724    0.00750    0.04954
 13 Pd   -0.01766   -0.00026    0.02838
 14 Au    0.00598   -0.02557    0.00591
 15 Pd    0.01761    0.00321    0.01508
 16 Pd    0.01499    0.01687   -0.00835
 17 Pd   -0.00134    0.00606   -0.00060
 18 Pd    0.00326   -0.01657   -0.03032
 19 Au   -0.04322    0.01129    0.02892
 20 Pd    0.00169   -0.01256    0.00813
 21 Au    0.00809   -0.00843   -0.00905
 22 Au   -0.00201   -0.01022   -0.04467
 23 Pd    0.00905   -0.00150   -0.03363
 24 Au    0.00477    0.01151    0.00091
 25 Pd    0.00802    0.01277    0.02066
 26 Pd    0.00270    0.00343   -0.02122
 27 Pd    0.01932    0.00594   -0.01325
 28 Pd   -0.00913   -0.00222    0.03469
 29 Pd   -0.02584    0.01453   -0.01843
 30 Au   -0.00790   -0.00598   -0.02490
 31 Pd    0.01386   -0.01913    0.00732
 32 Pd   -0.01081    0.01009    0.04196
 33 Pd    0.01404    0.00270   -0.02153
 34 Pd   -0.03291   -0.00379   -0.00046
 35 Au   -0.00204    0.02043   -0.01196
 36 Pd    0.00146   -0.01644   -0.04039
 37 Au    0.00196    0.00489   -0.01476

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.368596    0.049409   10.218378    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116224    2.167097   10.189053    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596955    4.048584   10.887799    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816628    1.831853   10.918787    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244325    3.645586   11.605387    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466598    1.474431   11.632923    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966486    3.297830   12.538560    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146937    1.111843   12.578395    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698973    2.941253   13.325605    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889321    0.725938   13.339945    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364145    2.564106   14.126969    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593097    0.378562   14.117651    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064190    2.174298   14.973107    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279199    0.003689   14.971994    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.790752    1.830721   15.791126    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.609676    4.036408   15.769459    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517589    1.450401   16.577819    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300419    3.633430   16.570791    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196081    1.089163   17.458579    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.954703    3.289784   17.595525    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901024    0.700735   18.253538    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.696525    2.951294   18.383004    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.607210    0.394714   19.135842    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.387223    2.555062   18.978767    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.867236    4.365776   10.014682    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690992    6.589397   10.113071    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.365842    6.239331   10.871873    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.018560    5.839006   11.638920    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742126    5.498827   12.525771    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.474413    5.132478   13.314012    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.172938    4.766991   14.128164    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.646119    6.569249   14.969735    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865659    4.404501   14.977388    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397361    6.214486   15.780470    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.110764    5.887658   16.646193    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.763631    5.532691   17.542406    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.473534    5.137225   18.215490    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.084912    4.771243   19.060957    ( 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 02:35:16  -110.079936  -2.97
iter:   2 02:36:00  -114.581027  -2.32  -2.41
iter:   3 02:36:45  -109.908371  -2.82  -1.89
iter:   4 02:37:29  -109.770014  -3.60  -2.71
iter:   5 02:38:14  -109.763853c -4.38  -3.35
iter:   6 02:38:59  -109.763183c -5.10  -3.46
iter:   7 02:39:43  -109.762553c -5.27  -3.58
iter:   8 02:40:28  -109.761949c -5.63  -3.78
iter:   9 02:41:13  -109.762404c -5.90  -3.80
iter:  10 02:41:58  -109.762417c -6.10  -3.95
iter:  11 02:42:42  -109.762213c -6.45  -4.04c
iter:  12 02:43:33  -109.762494c -6.29  -4.11c
iter:  13 02:44:18  -109.762203c -6.63  -4.13c
iter:  14 02:45:03  -109.762032c -6.86  -4.38c
iter:  15 02:45:47  -109.762116c -7.28  -4.57c
iter:  16 02:46:32  -109.761930c -7.28  -4.51c
iter:  17 02:47:16  -109.761971c -7.68c -4.72c

Converged after 17 iterations.

Dipole moment: (0.094959, -2.778441, 0.270266) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -193.163877
Potential:      +30.047780
External:        +0.000000
XC:             +57.040709
Entropy (-ST):   -2.074157
Local:           -2.649505
--------------------------
Free energy:   -110.799050
Extrapolated:  -109.761971

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56545    1.47234
  0   283     -0.54870    1.40476
  0   284     -0.50320    1.19914
  0   285     -0.47316    1.05158

  1   282     -0.52201    1.28754
  1   283     -0.48942    1.13219
  1   284     -0.48136    1.09238
  1   285     -0.45186    0.94520


Fermi level: -0.46283

No gap

Forces in eV/Ang:
  0 Pd    0.01110   -0.00727   -0.01846
  1 Pd    0.00882   -0.00040    0.00168
  2 Pd    0.00131   -0.01449    0.00377
  3 Pd    0.00813   -0.00168    0.01514
  4 Pd    0.00809   -0.00749    0.00436
  5 Pd    0.01646   -0.00432    0.01410
  6 Pd   -0.00281   -0.00939    0.01090
  7 Pd    0.00628   -0.00264   -0.00709
  8 Pd   -0.00341    0.01188    0.01498
  9 Pd   -0.00363    0.00502    0.01500
 10 Pd    0.00131    0.00179    0.00285
 11 Pd    0.00178    0.00493   -0.01328
 12 Pd   -0.00436   -0.00436    0.01135
 13 Pd   -0.00824    0.00626   -0.00304
 14 Au    0.00215   -0.00346    0.00220
 15 Pd    0.00565    0.00084   -0.01462
 16 Pd    0.01112    0.00814   -0.01949
 17 Pd   -0.00548    0.00701   -0.00828
 18 Pd   -0.00733   -0.01072   -0.00821
 19 Au   -0.00394   -0.00950    0.01906
 20 Pd   -0.01356   -0.00120    0.01028
 21 Au   -0.00515    0.00383   -0.00980
 22 Au    0.00011    0.00091   -0.02748
 23 Pd    0.00402   -0.00543   -0.00633
 24 Au   -0.00137    0.00592    0.01393
 25 Pd   -0.00047    0.00299    0.02259
 26 Pd    0.00877   -0.00634   -0.00575
 27 Pd    0.01469    0.01619   -0.00583
 28 Pd   -0.00485    0.00593    0.02604
 29 Pd   -0.00971    0.00198   -0.01596
 30 Au   -0.00855    0.00390   -0.01722
 31 Pd    0.00794   -0.00735   -0.00029
 32 Pd   -0.01102    0.00020    0.02388
 33 Pd    0.00248   -0.00544   -0.03627
 34 Pd   -0.01095    0.00498   -0.01252
 35 Au   -0.01002    0.00443   -0.00276
 36 Pd   -0.00324   -0.01097   -0.01293
 37 Au    0.00386    0.00753    0.01355

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.910    19.910   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     86.715    86.715   1.5% ||
Hamiltonian:                                14.744     0.094   0.0% |
 Atomic:                                     3.152     2.188   0.0% |
  XC Correction:                             0.965     0.965   0.0% |
 Calculate atomic Hamiltonians:              7.142     7.142   0.1% |
 Communicate:                                0.168     0.168   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.061     0.061   0.0% |
 XC 3D grid:                                 4.126     4.126   0.1% |
LCAO initialization:                        67.594     0.565   0.0% |
 LCAO eigensolver:                           5.456     0.002   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.313     0.313   0.0% |
  Potential matrix:                          5.049     5.049   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                              59.969    59.969   1.0% |
 Set positions (LCAO WFS):                   1.604     0.353   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.873     0.873   0.0% |
  ST tci:                                    0.252     0.252   0.0% |
  mktci:                                     0.124     0.124   0.0% |
PWDescriptor:                                0.696     0.696   0.0% |
Redistribute:                                0.205     0.205   0.0% |
SCF-cycle:                                5737.411   195.797   3.3% ||
 Davidson:                                4781.247   940.380  15.8% |-----|
  Apply H:                                 518.164   505.049   8.5% |--|
   HMM T:                                   13.115    13.115   0.2% |
  Subspace diag:                           840.979     0.053   0.0% |
   calc_h_matrix:                          628.102   124.839   2.1% ||
    Apply H:                               503.263   489.220   8.2% |--|
     HMM T:                                 14.043    14.043   0.2% |
   diagonalize:                             15.374    15.374   0.3% |
   rotate_psi:                             197.449   197.449   3.3% ||
  calc. matrices:                         1744.144   732.098  12.3% |----|
   Apply H:                               1012.046   985.917  16.5% |------|
    HMM T:                                  26.128    26.128   0.4% |
  diagonalize:                             395.975   395.975   6.6% |--|
  rotate_psi:                              341.606   341.606   5.7% |-|
 Density:                                  458.988     0.010   0.0% |
  Atomic density matrices:                   1.570     1.570   0.0% |
  Mix:                                     189.661   189.661   3.2% ||
  Multipole moments:                         0.108     0.108   0.0% |
  Pseudo density:                          267.638   267.629   4.5% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              282.984     1.957   0.0% |
  Atomic:                                   44.424    24.757   0.4% |
   XC Correction:                           19.667    19.667   0.3% |
  Calculate atomic Hamiltonians:           147.496   147.496   2.5% ||
  Communicate:                               3.073     3.073   0.1% |
  Poisson:                                   1.061     1.061   0.0% |
  XC 3D grid:                               84.972    84.972   1.4% ||
 Orthonormalize:                            18.395     0.004   0.0% |
  calc_s_matrix:                             2.502     2.502   0.0% |
  inverse-cholesky:                          0.453     0.453   0.0% |
  projections:                              11.190    11.190   0.2% |
  rotate_psi_s:                              4.246     4.246   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.943    33.943   0.6% |
-------------------------------------------------------------------
Total:                                              5961.219 100.0%

Memory usage: 899.08 MiB
Date: Mon Mar 27 02:47:33 2023
