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

User:   lacmarco@node496.cluster
Date:   Mon Mar 27 01:53:33 2023
Arch:   x86_64
Pid:    32006
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -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: 174.50 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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PPd                         
              Pd             Au    Pd          
              Pd      Au     Pd                
        Pd             Pd             Pd       
                PPd             Au             
           Pd             Pd                   
                   PPd    Au                   
              Pd    Pd       Pd    Pd          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Pd             
           Pd                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 01:55:34  -140.408215
iter:   2 01:56:22  -130.702395  -1.33  -1.21
iter:   3 01:57:10  -127.967171  -1.41  -1.27
iter:   4 01:58:00  -153.671812  -0.76  -1.31
iter:   5 01:58:49  -120.261793  -0.90  -1.30
iter:   6 01:59:38  -112.428961  -1.69  -1.74
iter:   7 02:00:26  -111.831717  -2.33  -1.78
iter:   8 02:01:16  -110.691340  -2.03  -1.84
iter:   9 02:02:05  -108.888836  -2.18  -1.87
iter:  10 02:02:54  -108.756848  -2.87  -2.08
iter:  11 02:03:41  -108.704579c -3.10  -2.15
iter:  12 02:04:30  -108.728702c -2.89  -2.25
iter:  13 02:05:18  -108.517084c -3.24  -2.31
iter:  14 02:06:07  -108.594105c -3.19  -2.48
iter:  15 02:06:55  -108.481445c -3.75  -2.52
iter:  16 02:07:43  -108.438877c -3.67  -2.62
iter:  17 02:08:32  -108.436573c -3.86  -2.81
iter:  18 02:09:20  -108.424599c -3.97  -2.86
iter:  19 02:10:08  -108.427529c -4.81  -3.25
iter:  20 02:10:54  -108.424695c -5.21  -3.28
iter:  21 02:11:42  -108.424384c -5.37  -3.48
iter:  22 02:12:30  -108.424849c -5.60  -3.56
iter:  23 02:13:18  -108.424160c -6.06  -3.54
iter:  24 02:14:06  -108.424564c -5.94  -3.62
iter:  25 02:14:53  -108.424418c -6.16  -3.64
iter:  26 02:15:42  -108.424791c -6.50  -3.72
iter:  27 02:16:30  -108.424289c -6.11  -3.69
iter:  28 02:17:16  -108.424286c -6.31  -3.84
iter:  29 02:18:04  -108.424565c -6.88  -3.92
iter:  30 02:18:52  -108.424315c -6.45  -3.90
iter:  31 02:19:40  -108.424471c -6.65  -4.08c
iter:  32 02:20:26  -108.424389c -6.64  -4.18c
iter:  33 02:21:14  -108.424468c -7.21  -4.22c
iter:  34 02:22:04  -108.424474c -7.02  -4.30c
iter:  35 02:22:52  -108.424381c -7.23  -4.37c
iter:  36 02:23:38  -108.424486c -7.34  -4.30c
iter:  37 02:24:25  -108.424478c -7.94c -4.55c

Converged after 37 iterations.

Dipole moment: (1.797523, 1.039856, -0.050607) |e|*Ang

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

Kinetic:       -176.702586
Potential:      +18.112246
External:        +0.000000
XC:             +53.930506
Entropy (-ST):   -2.116373
Local:           -2.706457
--------------------------
Free energy:   -109.482665
Extrapolated:  -108.424478

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50061    1.38663
  0   283     -0.45842    1.19441
  0   284     -0.44786    1.14312
  0   285     -0.41993    1.00443

  1   282     -0.48313    1.30991
  1   283     -0.47407    1.26839
  1   284     -0.45553    1.18046
  1   285     -0.43970    1.10292


Fermi level: -0.41904

No gap

Forces in eV/Ang:
  0 Au    0.19866   -0.10722    0.00322
  1 Pd    0.29652   -0.00049    0.28463
  2 Pd   -0.21578    0.21454   -0.01440
  3 Pd   -0.20011    0.11619    0.05081
  4 Au    0.08044    0.19332   -0.60881
  5 Au   -0.24014   -0.00986   -0.73634
  6 Pd    0.10422   -0.00411   -0.29450
  7 Pd    0.15119   -0.11157    0.03322
  8 Pd   -0.03254    0.14982   -0.02173
  9 Pd   -0.07914   -0.08773   -0.10221
 10 Pd   -0.04491    0.16102    0.40043
 11 Au    0.00356   -0.00077    0.03399
 12 Au   -0.15493   -0.23424   -0.04635
 13 Pd    0.08294    0.07295   -0.10829
 14 Pd    0.01225    0.08470    0.14339
 15 Pd    0.04985   -0.13969   -0.01108
 16 Pd    0.15857    0.35187    0.15335
 17 Pd   -0.11083   -0.26035    0.26844
 18 Pd    0.11344    0.09847    0.36859
 19 Pd    0.09507   -0.14889    0.54645
 20 Pd   -0.10794    0.00804    0.02284
 21 Pd    0.03580   -0.07741   -0.08321
 22 Pd   -0.03105    0.16396   -0.05298
 23 Pd   -0.09859    0.05568   -0.42991
 24 Pd    0.05508   -0.11312    0.30466
 25 Pd    0.16609   -0.02131    0.15657
 26 Pd   -0.27394   -0.01862   -0.13704
 27 Pd    0.05087   -0.27968   -0.19653
 28 Pd    0.04848    0.01605   -0.10488
 29 Pd   -0.23474   -0.09384   -0.02258
 30 Pd   -0.04716   -0.06181   -0.19854
 31 Pd   -0.01276   -0.00324   -0.03406
 32 Au    0.30718    0.08262   -0.15195
 33 Au   -0.30151   -0.03051    0.14900
 34 Au    0.27499    0.25144    0.71729
 35 Pd    0.25525    0.03675    0.16697
 36 Pd   -0.05405   -0.09070    0.02389
 37 Pd   -0.29962   -0.15893   -0.44587

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.299514   -0.010722   10.069336    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104133    2.198163   10.097477    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565822    4.051510   10.886799    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772556    1.843462   10.893320    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.287693    3.683018   11.646583    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.460802    1.464488   11.633830    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.982320    3.296907   12.497239    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.192184    1.087949   12.530012    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686729    2.945932   13.343742    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887237    0.723965   13.335694    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377741    2.580682   14.205183    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587756    0.366291   14.168539    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.058988    2.174788   14.979730    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287943    0.007295   14.973536    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793792    1.840314   15.817930    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592385    4.016086   15.802482    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500674    1.500662   16.638151    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.268566    3.637652   16.649659    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188410    1.108953   17.478901    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981405    3.282429   17.496686    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884357    0.733542   18.263550    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693563    2.923209   18.252946    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584295    0.382765   19.075194    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372374    2.570148   19.037500    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874822    4.385112   10.099480    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680756    6.592505   10.084671    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.354838    6.226405   10.874535    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.079569    5.833930   11.687812    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.771578    5.497135   12.516201    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.461342    5.119778   13.343656    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.172349    4.756612   14.145286    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662871    6.594312   14.980959    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.900032    4.404686   14.969170    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.352081    6.225216   15.818490    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.101980    5.887043   16.694545    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.792255    5.499205   17.458739    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479412    5.120091   18.263655    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.147103    4.746899   19.035905    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 02:25:42  -114.692684  -1.39
iter:   2 02:26:32  -121.760491  -1.50  -1.83
iter:   3 02:27:21  -113.443878  -1.77  -1.70
iter:   4 02:28:11  -109.367598  -2.52  -1.91
iter:   5 02:29:03  -109.035497  -2.73  -2.31
iter:   6 02:29:53  -108.785687  -3.43  -2.36
iter:   7 02:30:43  -108.773275c -3.33  -2.60
iter:   8 02:31:32  -108.726317c -3.88  -2.66
iter:   9 02:32:24  -108.715313c -3.93  -2.80
iter:  10 02:33:13  -108.709039c -4.35  -2.96
iter:  11 02:34:01  -108.706419c -4.74  -3.04
iter:  12 02:34:50  -108.704232c -4.63  -3.12
iter:  13 02:35:40  -108.704119c -4.67  -3.28
iter:  14 02:36:28  -108.704990c -5.18  -3.39
iter:  15 02:37:17  -108.703820c -5.21  -3.49
iter:  16 02:38:05  -108.704450c -5.42  -3.54
iter:  17 02:38:53  -108.703656c -5.55  -3.61
iter:  18 02:39:43  -108.703144c -5.47  -3.74
iter:  19 02:40:32  -108.703200c -6.30  -3.93
iter:  20 02:41:22  -108.703035c -6.39  -4.04c
iter:  21 02:42:11  -108.703145c -6.36  -4.12c
iter:  22 02:43:00  -108.703018c -6.89  -4.31c
iter:  23 02:43:50  -108.703121c -7.11  -4.31c
iter:  24 02:44:39  -108.703175c -7.06  -4.43c
iter:  25 02:45:29  -108.703152c -7.45c -4.55c

Converged after 25 iterations.

Dipole moment: (1.105795, 1.047880, -0.054921) |e|*Ang

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

Kinetic:       -181.703967
Potential:      +22.306598
External:        +0.000000
XC:             +54.480338
Entropy (-ST):   -2.110064
Local:           -2.731089
--------------------------
Free energy:   -109.758184
Extrapolated:  -108.703152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50538    1.38239
  0   283     -0.46536    1.20000
  0   284     -0.44753    1.11308
  0   285     -0.42687    1.01030

  1   282     -0.48112    1.27430
  1   283     -0.47579    1.24951
  1   284     -0.45242    1.13717
  1   285     -0.43864    1.06899


Fermi level: -0.42481

No gap

Forces in eV/Ang:
  0 Au    0.21258   -0.08039    0.00735
  1 Pd    0.14925   -0.07749    0.08790
  2 Pd   -0.07028    0.06332   -0.04489
  3 Pd   -0.03020    0.02152    0.00410
  4 Au   -0.13164   -0.06516   -0.29363
  5 Au   -0.03307    0.02196   -0.28762
  6 Pd   -0.02168   -0.01182    0.10671
  7 Pd   -0.17989    0.05569   -0.03352
  8 Pd    0.06804   -0.10315   -0.06133
  9 Pd    0.05484    0.02299    0.05531
 10 Pd   -0.03822    0.04160   -0.15371
 11 Au    0.04626    0.03704   -0.06971
 12 Au    0.10322    0.13422    0.07948
 13 Pd   -0.10023   -0.08163    0.06713
 14 Pd   -0.05908    0.03026    0.01435
 15 Pd   -0.01070   -0.01505    0.01792
 16 Pd    0.00983   -0.13522   -0.01215
 17 Pd    0.18231    0.08310   -0.06663
 18 Pd    0.14143    0.01205    0.23233
 19 Pd    0.07526   -0.00691    0.18091
 20 Pd   -0.06170   -0.00230    0.09187
 21 Pd   -0.04362   -0.01975    0.00634
 22 Pd   -0.08598    0.11065   -0.02241
 23 Pd   -0.09053    0.00019   -0.07880
 24 Pd    0.06429   -0.01661    0.04717
 25 Pd    0.06107   -0.02770   -0.00702
 26 Pd   -0.09089    0.04984   -0.05499
 27 Pd   -0.06504    0.04193   -0.13045
 28 Pd   -0.03172    0.05209   -0.00753
 29 Pd    0.00507   -0.04417   -0.03575
 30 Pd    0.03998   -0.00491    0.08850
 31 Pd   -0.02672    0.03643    0.01506
 32 Au   -0.17932    0.00705    0.11814
 33 Au    0.13079   -0.04699    0.02738
 34 Au    0.17105    0.07312    0.12420
 35 Pd    0.16894   -0.03207    0.08270
 36 Pd   -0.07809    0.00339    0.04965
 37 Pd   -0.25169   -0.12826   -0.15754

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.330482   -0.023291   10.070309    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.130077    2.188799   10.115699    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551568    4.064891   10.880997    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.763559    1.849168   10.895174    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.273959    3.680327   11.594862    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.450387    1.466875   11.579422    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.982491    3.295371   12.502237    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174521    1.091684   12.526855    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694069    2.937492   13.335759    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891737    0.724392   13.339634    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371928    2.590010   14.197348    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.593433    0.370740   14.161036    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.067298    2.184717   14.988082    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278067   -0.000604   14.978740    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786990    1.846232   15.823498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592428    4.010533   15.804348    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506102    1.493758   16.640788    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287601    3.640715   16.648801    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208512    1.113041   17.516798    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993031    3.277611   17.533137    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874023    0.733480   18.275247    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689257    2.918755   18.251485    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573088    0.400504   19.071072    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358812    2.571660   19.016489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884054    4.380082   10.113323    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692570    6.588593   10.088013    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.336541    6.231921   10.864233    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.073082    5.831507   11.666812    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769048    5.503851   12.512487    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.455673    5.111937   13.338738    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175911    4.754365   14.150654    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659305    6.598622   14.981866    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.886612    4.407748   14.979361    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.359797    6.218730   15.825781    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.129978    5.902593   16.728723    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.819470    5.496319   17.473185    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468543    5.118074   18.270286    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.108715    4.727169   19.004965    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 02:46:42  -111.256326  -1.83
iter:   2 02:47:33  -114.705579  -1.84  -2.00
iter:   3 02:48:22  -111.333833  -2.14  -1.89
iter:   4 02:49:10  -108.946366  -2.99  -2.05
iter:   5 02:49:59  -108.855427  -3.33  -2.68
iter:   6 02:50:48  -108.821441c -4.06  -2.74
iter:   7 02:51:36  -108.817551c -4.05  -2.98
iter:   8 02:52:25  -108.814991c -4.47  -3.12
iter:   9 02:53:13  -108.811540c -4.78  -3.15
iter:  10 02:54:02  -108.809949c -5.10  -3.33
iter:  11 02:54:51  -108.810628c -5.09  -3.44
iter:  12 02:55:39  -108.809434c -5.30  -3.59
iter:  13 02:56:28  -108.809537c -5.80  -3.64
iter:  14 02:57:17  -108.809288c -5.88  -3.79
iter:  15 02:58:07  -108.809192c -5.70  -3.93
iter:  16 02:58:57  -108.809489c -6.30  -4.02c
iter:  17 02:59:49  -108.809207c -6.69  -4.02c
iter:  18 03:00:42  -108.809175c -6.68  -4.17c
iter:  19 03:01:34  -108.809160c -6.74  -4.31c
iter:  20 03:02:26  -108.809114c -7.08  -4.46c
iter:  21 03:03:18  -108.809190c -7.37  -4.51c
iter:  22 03:04:10  -108.809120c -7.38  -4.61c
iter:  23 03:05:02  -108.809202c -7.66c -4.59c

Converged after 23 iterations.

Dipole moment: (0.537983, 1.967379, -0.164999) |e|*Ang

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

Kinetic:       -184.054195
Potential:      +24.149399
External:        +0.000000
XC:             +54.852489
Entropy (-ST):   -2.096186
Local:           -2.708801
--------------------------
Free energy:   -109.857295
Extrapolated:  -108.809202

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51420    1.38404
  0   283     -0.47732    1.21689
  0   284     -0.45181    1.09259
  0   285     -0.43596    1.01361

  1   282     -0.49137    1.28271
  1   283     -0.48294    1.24354
  1   284     -0.45420    1.10442
  1   285     -0.44150    1.04126


Fermi level: -0.43324

No gap

Forces in eV/Ang:
  0 Au    0.15213   -0.05299   -0.04283
  1 Pd    0.04936   -0.06380   -0.00762
  2 Pd    0.00032   -0.01325   -0.04558
  3 Pd    0.05372   -0.01961   -0.00723
  4 Au   -0.05644   -0.01920   -0.10309
  5 Au    0.00825   -0.03338   -0.15191
  6 Pd   -0.09222    0.04077    0.15845
  7 Pd   -0.13872    0.08412    0.06898
  8 Pd   -0.00126   -0.02758   -0.00327
  9 Pd   -0.01379    0.03520    0.07682
 10 Pd    0.05382   -0.02003   -0.15029
 11 Au    0.02519   -0.01810   -0.07641
 12 Au   -0.03561   -0.01025    0.06357
 13 Pd   -0.01435    0.03464    0.05555
 14 Pd    0.01819   -0.04383   -0.00201
 15 Pd   -0.00371    0.00462   -0.01876
 16 Pd    0.02415   -0.10967   -0.10583
 17 Pd    0.07983    0.02088   -0.18828
 18 Pd    0.06770    0.02925    0.08212
 19 Pd    0.04111    0.06168    0.07943
 20 Pd    0.03779   -0.02544    0.07154
 21 Pd   -0.03904   -0.00315    0.02526
 22 Pd   -0.07525    0.01487    0.00689
 23 Pd   -0.07907   -0.02728    0.02214
 24 Pd    0.01370   -0.00333   -0.03067
 25 Pd    0.00520    0.00922   -0.02104
 26 Pd    0.03769    0.04438   -0.00621
 27 Pd   -0.12377    0.04094   -0.03190
 28 Pd   -0.07175    0.03987    0.10428
 29 Pd    0.08020    0.02484   -0.00718
 30 Pd   -0.03492    0.02047   -0.04059
 31 Pd   -0.01096   -0.00613    0.02714
 32 Au   -0.02449    0.01064    0.09873
 33 Au    0.09216   -0.00607   -0.03339
 34 Au    0.10981    0.04499    0.04866
 35 Pd    0.05361   -0.04289    0.03332
 36 Pd   -0.03581    0.02492    0.01064
 37 Pd   -0.15286   -0.03930    0.03090

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.370726   -0.038708   10.064001    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.153736    2.174861   10.126974    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.541978    4.072058   10.871159    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.764839    1.850452   10.895684    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.260803    3.679570   11.546646    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.443201    1.462413   11.520159    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969822    3.301105   12.524164    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147991    1.104554   12.537032    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696320    2.932286   13.331579    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890026    0.728592   13.351599    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377249    2.593502   14.177396    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.599810    0.369698   14.146476    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.062382    2.183085   15.000747    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273189    0.002894   14.987760    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787278    1.843227   15.827981    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592731    4.006532   15.801960    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514925    1.479754   16.627842    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306101    3.640717   16.623411    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.229459    1.121066   17.551810    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005971    3.282765   17.570241    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.873851    0.729577   18.291758    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681946    2.915070   18.253416    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.556050    0.413021   19.069537    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339019    2.568948   19.003817    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890979    4.375507   10.119507    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701158    6.588066   10.088805    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.330171    6.240873   10.856616    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.051757    5.832081   11.649694    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.757523    5.513191   12.525591    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.461898    5.110992   13.335185    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.171037    4.755592   14.142978    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.655885    6.599370   14.985930    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.882598    4.412134   14.996487    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.372250    6.214568   15.826114    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.163652    5.920496   16.763022    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.843601    5.489001   17.487314    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.457470    5.119592   18.275114    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.063536    4.710063   18.989312    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 03:06:20  -109.817591  -1.92
iter:   2 03:07:13  -112.116862  -2.18  -2.20
iter:   3 03:08:03  -110.165852  -2.44  -2.00
iter:   4 03:08:57  -108.912838  -3.28  -2.17
iter:   5 03:09:48  -108.904064  -3.69  -2.86
iter:   6 03:10:39  -108.887744c -4.21  -2.86
iter:   7 03:11:30  -108.881143c -4.27  -3.02
iter:   8 03:12:22  -108.878960c -4.41  -3.17
iter:   9 03:13:16  -108.877097c -4.81  -3.31
iter:  10 03:14:07  -108.882277c -4.82  -3.44
iter:  11 03:14:57  -108.876328c -5.25  -3.34
iter:  12 03:15:51  -108.875970c -5.52  -3.56
iter:  13 03:16:42  -108.876575c -5.69  -3.74
iter:  14 03:17:33  -108.876024c -6.01  -3.85
iter:  15 03:18:25  -108.876252c -5.94  -3.95
iter:  16 03:19:18  -108.876008c -6.38  -4.02c
iter:  17 03:20:12  -108.876225c -6.85  -4.08c
iter:  18 03:21:04  -108.876063c -6.53  -4.08c
iter:  19 03:21:56  -108.875939c -6.65  -4.25c
iter:  20 03:22:49  -108.876049c -7.27  -4.28c
iter:  21 03:23:43  -108.875973c -6.83  -4.36c
iter:  22 03:24:35  -108.876117c -7.20  -4.51c
iter:  23 03:25:27  -108.875975c -7.59c -4.57c

Converged after 23 iterations.

Dipole moment: (0.305547, 2.756858, -0.257950) |e|*Ang

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

Kinetic:       -187.448202
Potential:      +26.911555
External:        +0.000000
XC:             +55.396825
Entropy (-ST):   -2.076159
Local:           -2.698072
--------------------------
Free energy:   -109.914054
Extrapolated:  -108.875975

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53015    1.40049
  0   283     -0.49234    1.23096
  0   284     -0.46042    1.07545
  0   285     -0.44712    1.00908

  1   282     -0.50702    1.29914
  1   283     -0.49536    1.24522
  1   284     -0.45884    1.06759
  1   285     -0.44920    1.01949


Fermi level: -0.44530

No gap

Forces in eV/Ang:
  0 Au    0.05501   -0.01690   -0.03093
  1 Pd   -0.02024   -0.01079   -0.01031
  2 Pd    0.02183   -0.01846    0.00986
  3 Pd    0.03334    0.00304    0.02831
  4 Au   -0.00589   -0.02904   -0.01411
  5 Au    0.06718   -0.03211   -0.04804
  6 Pd   -0.05530    0.03308    0.04685
  7 Pd   -0.05165    0.02204   -0.00933
  8 Pd   -0.01259    0.02389   -0.00676
  9 Pd   -0.05330    0.02530    0.01802
 10 Pd   -0.01531   -0.02725   -0.13093
 11 Au   -0.00082    0.03413   -0.07003
 12 Au    0.03902   -0.01436    0.06771
 13 Pd   -0.00167   -0.00664    0.03786
 14 Pd    0.02024   -0.04694   -0.00653
 15 Pd    0.05129   -0.01397   -0.02918
 16 Pd    0.00960   -0.00836   -0.07340
 17 Pd   -0.03283    0.01105   -0.07363
 18 Pd    0.01388    0.06458    0.00718
 19 Pd   -0.03011    0.06171   -0.01547
 20 Pd    0.06912   -0.01386    0.01787
 21 Pd    0.01618   -0.00455    0.00599
 22 Pd   -0.01733   -0.06486    0.00469
 23 Pd   -0.05025   -0.02876   -0.00162
 24 Pd   -0.03476   -0.01147    0.01594
 25 Pd   -0.00654    0.01628    0.05656
 26 Pd    0.03907    0.01503    0.00542
 27 Pd   -0.02261    0.03152   -0.02173
 28 Pd   -0.04833    0.00197    0.04106
 29 Pd    0.01936    0.03314   -0.03501
 30 Pd    0.01746    0.03268   -0.05214
 31 Pd    0.04265   -0.02040    0.06329
 32 Au   -0.02492   -0.04328    0.07595
 33 Au    0.04822    0.00454   -0.02197
 34 Au   -0.02890   -0.01178    0.03416
 35 Pd   -0.03404   -0.01109    0.01323
 36 Pd    0.02437   -0.00738   -0.04438
 37 Pd   -0.03847    0.01933    0.07559

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.390634   -0.045972   10.058728    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.160053    2.169408   10.130999    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.540466    4.073379   10.869612    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.767811    1.852122   10.899828    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.255959    3.676000   11.526712    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.448415    1.457499   11.492700    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960249    3.306468   12.534591    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134107    1.110257   12.537829    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695858    2.933836   13.328864    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882968    0.732542   13.356635    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375666    2.592270   14.156566    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.601719    0.374361   14.133531    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.066727    2.181147   15.013027    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271126    0.002201   14.994834    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789277    1.837404   15.829189    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599608    4.002790   15.797820    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519207    1.476035   16.616291    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307567    3.641608   16.609112    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.238370    1.131950   17.565680    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006465    3.290876   17.582075    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881301    0.726948   18.299014    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682097    2.912940   18.254183    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548773    0.409803   19.069193    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.326401    2.564976   18.997161    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889164    4.372106   10.125414    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.704006    6.589571   10.097177    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.330972    6.245308   10.854095    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.043631    5.835100   11.640236    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748631    5.516262   12.533036    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.464385    5.113928   13.329274    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.172453    4.759648   14.134458    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660234    6.597341   14.994998    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.878082    4.408094   15.010656    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.381044    6.213450   15.824615    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.171192    5.925389   16.780992    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.848235    5.485776   17.494219    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.456858    5.118454   18.271212    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.043562    4.706185   18.990887    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 03:26:46  -109.097050  -2.51
iter:   2 03:27:38  -110.390206  -2.78  -2.56
iter:   3 03:28:30  -109.096542  -3.03  -2.13
iter:   4 03:29:21  -108.903910  -3.89  -2.59
iter:   5 03:30:13  -108.904686c -4.38  -3.22
iter:   6 03:31:04  -108.899510c -4.71  -3.21
iter:   7 03:31:56  -108.898768c -4.82  -3.38
iter:   8 03:32:46  -108.897922c -5.22  -3.53
iter:   9 03:33:38  -108.897432c -5.30  -3.66
iter:  10 03:34:28  -108.897249c -5.75  -3.87
iter:  11 03:35:19  -108.897794c -6.01  -3.84
iter:  12 03:36:10  -108.897315c -6.23  -3.95
iter:  13 03:37:01  -108.897315c -6.43  -4.10c
iter:  14 03:37:52  -108.897482c -6.49  -4.27c
iter:  15 03:38:44  -108.897341c -6.89  -4.30c
iter:  16 03:39:35  -108.897366c -7.14  -4.44c
iter:  17 03:40:28  -108.897356c -7.33  -4.48c
iter:  18 03:41:19  -108.897264c -7.19  -4.58c
iter:  19 03:42:11  -108.897342c -7.71c -4.56c

Converged after 19 iterations.

Dipole moment: (0.088120, 3.232148, -0.314622) |e|*Ang

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

Kinetic:       -188.345406
Potential:      +27.621621
External:        +0.000000
XC:             +55.550923
Entropy (-ST):   -2.067641
Local:           -2.690658
--------------------------
Free energy:   -109.931162
Extrapolated:  -108.897342

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53642    1.40993
  0   283     -0.49716    1.23475
  0   284     -0.46323    1.06945
  0   285     -0.45002    1.00355

  1   282     -0.51296    1.30792
  1   283     -0.50049    1.25042
  1   284     -0.45947    1.05072
  1   285     -0.45141    1.01049


Fermi level: -0.44931

No gap

Forces in eV/Ang:
  0 Au    0.01476   -0.01413   -0.04235
  1 Pd   -0.01839    0.00498   -0.00802
  2 Pd    0.01267   -0.01157    0.01618
  3 Pd    0.01739    0.00768    0.03896
  4 Au    0.01654    0.01271    0.00637
  5 Au    0.03075   -0.01399   -0.02748
  6 Pd   -0.02314    0.00504    0.00812
  7 Pd    0.01649   -0.01002    0.00896
  8 Pd   -0.03124    0.03641   -0.00153
  9 Pd   -0.04032    0.01054    0.00601
 10 Pd    0.02342   -0.00018   -0.05781
 11 Au   -0.01680    0.02126   -0.03651
 12 Au   -0.02173   -0.02369    0.01661
 13 Pd    0.02643   -0.00693    0.03135
 14 Pd    0.03297   -0.01768    0.00837
 15 Pd    0.01435   -0.00329   -0.03060
 16 Pd    0.00641    0.00514   -0.03236
 17 Pd   -0.03640    0.00302   -0.01751
 18 Pd   -0.01425    0.01449   -0.00892
 19 Pd   -0.01945    0.02697   -0.01547
 20 Pd    0.02976    0.00665   -0.00778
 21 Pd    0.00662   -0.00742   -0.02142
 22 Pd    0.01065   -0.04849    0.00301
 23 Pd   -0.01945   -0.02681   -0.01299
 24 Pd   -0.02461   -0.01129    0.02678
 25 Pd    0.00353    0.00612    0.06774
 26 Pd    0.02007   -0.00028    0.00325
 27 Pd    0.00772    0.00927   -0.00860
 28 Pd   -0.02757   -0.00750    0.04480
 29 Pd    0.00628    0.04066   -0.02087
 30 Pd    0.00023    0.01706   -0.02847
 31 Pd    0.01005   -0.04472    0.05411
 32 Au    0.01726   -0.00901    0.04810
 33 Au    0.03646    0.00907   -0.04943
 34 Au   -0.03682    0.00884    0.00950
 35 Pd   -0.03729    0.01208   -0.00324
 36 Pd    0.00253   -0.01652   -0.05212
 37 Pd    0.01188    0.00975    0.06164

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.404071   -0.052335   10.049913    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.162054    2.166858   10.132647    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.540723    4.073046   10.870719    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.771320    1.854242   10.907550    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.255026    3.676181   11.515295    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.454377    1.453515   11.472710    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952404    3.309346   12.541521    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128876    1.111800   12.539733    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691476    2.939004   13.326877    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.874464    0.735997   13.360431    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378694    2.592425   14.137780    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.600482    0.379675   14.121805    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.065484    2.177769   15.021361    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273443    0.000308   15.003325    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794678    1.832701   15.831355    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604266    4.000542   15.791550    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522336    1.473742   16.606379    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304869    3.643059   16.599507    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.241667    1.138666   17.573221    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004932    3.298156   17.587557    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888039    0.726853   18.302032    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682454    2.910613   18.251186    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.546225    0.402690   19.069243    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.316985    2.559213   18.991208    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885579    4.368684   10.132621    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.706633    6.590786   10.110913    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.333167    6.247732   10.852773    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.040336    5.837937   11.633384    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740268    5.517114   12.543300    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.466516    5.120911   13.323354    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.173104    4.763779   14.127274    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662955    6.589916   15.007109    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.877485    4.405543   15.025173    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.391628    6.213836   15.816597    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.171395    5.930186   16.792023    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.846833    5.485898   17.497690    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.455757    5.115502   18.262283    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.033668    4.704259   18.998790    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 03:43:28  -108.926195  -2.70
iter:   2 03:44:20  -108.966433  -3.60  -3.07
iter:   3 03:45:10  -108.924801c -4.03  -2.82
iter:   4 03:46:02  -108.912620c -4.46  -3.01
iter:   5 03:46:56  -108.910633c -4.83  -3.34
iter:   6 03:47:48  -108.909767c -4.79  -3.42
iter:   7 03:48:39  -108.909248c -5.15  -3.62
iter:   8 03:49:30  -108.909073c -5.49  -3.75
iter:   9 03:50:23  -108.909205c -5.59  -3.92
iter:  10 03:51:15  -108.908951c -5.98  -4.08c
iter:  11 03:52:06  -108.909136c -6.11  -3.76
iter:  12 03:52:57  -108.909071c -6.47  -4.21c
iter:  13 03:53:49  -108.909074c -6.55  -4.33c
iter:  14 03:54:40  -108.909025c -6.85  -4.46c
iter:  15 03:55:30  -108.909026c -7.14  -4.50c
iter:  16 03:56:23  -108.909068c -7.35  -4.56c
iter:  17 03:57:16  -108.908974c -7.52c -4.56c

Converged after 17 iterations.

Dipole moment: (0.016636, 3.715089, -0.370924) |e|*Ang

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

Kinetic:       -188.706853
Potential:      +27.914389
External:        +0.000000
XC:             +55.599524
Entropy (-ST):   -2.062900
Local:           -2.684584
--------------------------
Free energy:   -109.940424
Extrapolated:  -108.908974

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54086    1.42056
  0   283     -0.49858    1.23264
  0   284     -0.46455    1.06674
  0   285     -0.45099    0.99902

  1   282     -0.51574    1.31205
  1   283     -0.50292    1.25306
  1   284     -0.45970    1.04259
  1   285     -0.45126    1.00040


Fermi level: -0.45118

No gap

Forces in eV/Ang:
  0 Au   -0.00149   -0.00942   -0.02514
  1 Pd   -0.00827    0.00345   -0.00100
  2 Pd   -0.00185   -0.00080    0.01614
  3 Pd   -0.00765    0.00289    0.02444
  4 Au    0.02578    0.01990    0.01252
  5 Au    0.01694    0.00050   -0.00906
  6 Pd   -0.00327   -0.00939   -0.00272
  7 Pd    0.02981   -0.03121   -0.01234
  8 Pd   -0.00879    0.02168    0.01055
  9 Pd   -0.01125    0.00020    0.02547
 10 Pd    0.00282    0.01370   -0.00276
 11 Au    0.01239    0.03035   -0.02153
 12 Au   -0.00988   -0.01522   -0.00272
 13 Pd    0.00303   -0.00113   -0.00215
 14 Pd   -0.00819    0.00118   -0.00912
 15 Pd    0.00949   -0.00287   -0.02833
 16 Pd    0.00828    0.02778   -0.01448
 17 Pd   -0.01433   -0.00069    0.03549
 18 Pd   -0.01506   -0.00540   -0.00710
 19 Pd   -0.01830   -0.01017   -0.00564
 20 Pd   -0.00463    0.00772   -0.02425
 21 Pd   -0.00142   -0.00281   -0.02312
 22 Pd    0.00875   -0.01771    0.00717
 23 Pd    0.01213   -0.00769   -0.00826
 24 Pd   -0.00342   -0.00053    0.02283
 25 Pd   -0.00908   -0.00269    0.04265
 26 Pd    0.00633   -0.00210   -0.00894
 27 Pd    0.02827    0.00823   -0.00076
 28 Pd   -0.00063   -0.01548    0.02418
 29 Pd   -0.01199    0.01275   -0.01011
 30 Pd    0.00874   -0.00080   -0.01343
 31 Pd    0.01017    0.00081    0.01156
 32 Au   -0.00505   -0.02112    0.00337
 33 Au   -0.00299    0.00902   -0.02939
 34 Au   -0.02929   -0.00070    0.00496
 35 Pd   -0.01724    0.02042    0.01689
 36 Pd   -0.00141   -0.01424   -0.04197
 37 Pd    0.02065   -0.01219    0.02134

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.800    18.799   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     91.786    91.786   1.2% |
Hamiltonian:                                14.815     0.068   0.0% |
 Atomic:                                     2.672     1.441   0.0% |
  XC Correction:                             1.231     1.231   0.0% |
 Calculate atomic Hamiltonians:              7.326     7.326   0.1% |
 Communicate:                                0.271     0.271   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 4.426     4.426   0.1% |
LCAO initialization:                        62.141     0.402   0.0% |
 LCAO eigensolver:                           4.978     0.001   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.034     0.034   0.0% |
  Distribute overlap matrix:                 0.146     0.146   0.0% |
  Orbital Layouts:                           0.255     0.255   0.0% |
  Potential matrix:                          4.476     4.476   0.1% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              55.394    55.394   0.7% |
 Set positions (LCAO WFS):                   1.367     0.310   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.672     0.672   0.0% |
  ST tci:                                    0.299     0.299   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                0.480     0.480   0.0% |
Redistribute:                                0.141     0.141   0.0% |
SCF-cycle:                                7211.037   232.991   3.1% ||
 Davidson:                                6156.251  1293.833  17.4% |------|
  Apply H:                                 509.459   499.137   6.7% |--|
   HMM T:                                   10.322    10.322   0.1% |
  Subspace diag:                          1026.840     0.043   0.0% |
   calc_h_matrix:                          717.743   188.542   2.5% ||
    Apply H:                               529.201   517.996   7.0% |--|
     HMM T:                                 11.205    11.205   0.2% |
   diagonalize:                             16.842    16.842   0.2% |
   rotate_psi:                             292.213   292.213   3.9% |-|
  calc. matrices:                         2257.314  1200.675  16.1% |-----|
   Apply H:                               1056.639  1035.073  13.9% |-----|
    HMM T:                                  21.566    21.566   0.3% |
  diagonalize:                             486.765   486.765   6.5% |--|
  rotate_psi:                              582.041   582.041   7.8% |--|
 Density:                                  464.545     0.007   0.0% |
  Atomic density matrices:                   1.472     1.472   0.0% |
  Mix:                                     187.768   187.768   2.5% ||
  Multipole moments:                         0.127     0.127   0.0% |
  Pseudo density:                          275.171   275.164   3.7% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              333.915     1.718   0.0% |
  Atomic:                                   55.813    28.013   0.4% |
   XC Correction:                           27.800    27.800   0.4% |
  Calculate atomic Hamiltonians:           166.303   166.303   2.2% ||
  Communicate:                               5.921     5.921   0.1% |
  Poisson:                                   1.194     1.194   0.0% |
  XC 3D grid:                              102.965   102.965   1.4% ||
 Orthonormalize:                            23.335     0.003   0.0% |
  calc_s_matrix:                             3.999     3.999   0.1% |
  inverse-cholesky:                          0.365     0.365   0.0% |
  projections:                              12.695    12.695   0.2% |
  rotate_psi_s:                              6.273     6.273   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.866    36.866   0.5% |
-------------------------------------------------------------------
Total:                                              7436.066 100.0%

Memory usage: 892.38 MiB
Date: Mon Mar 27 03:57:29 2023
