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

User:   lacmarco@node503.cluster
Date:   Mon Mar 27 03:33:06 2023
Arch:   x86_64
Pid:    31286
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 33971, 34027
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*35*140 grid
  Fine grid: 84*70*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.28 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Au     Au      Pd     Pd          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PPd             Au             
           Pd             Pd                   
                   Au     Pd                   
             Pd     Pd             Pd          
              Au      Pd    PPd                
        Pd             Au             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     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 Pd     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 Au     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 Pd     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 Au     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 Au     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 Au     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 Au     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 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     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)
  38 Au     8.971898    6.961005   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 03:35:08  -144.564202
iter:   2 03:35:56  -135.598688  -1.31  -1.20
iter:   3 03:36:43  -147.021074  -1.43  -1.26
iter:   4 03:37:31  -130.981363  -1.37  -1.22
iter:   5 03:38:18  -122.961911  -0.67  -1.33
iter:   6 03:39:05  -117.149840  -1.66  -1.67
iter:   7 03:39:52  -114.630585  -2.08  -1.78
iter:   8 03:40:39  -114.234725  -1.91  -1.82
iter:   9 03:41:27  -112.665146  -2.41  -1.91
iter:  10 03:42:15  -112.034058  -2.48  -2.01
iter:  11 03:43:02  -111.977842  -2.81  -2.12
iter:  12 03:43:49  -111.805292c -3.29  -2.21
iter:  13 03:44:37  -111.926564c -3.18  -2.29
iter:  14 03:45:24  -111.821854c -3.09  -2.34
iter:  15 03:46:11  -111.631695  -3.43  -2.39
iter:  16 03:46:59  -111.622841c -3.75  -2.62
iter:  17 03:47:46  -111.573185c -3.71  -2.72
iter:  18 03:48:33  -111.567419c -4.10  -2.95
iter:  19 03:49:20  -111.575320c -4.29  -3.08
iter:  20 03:50:07  -111.566533c -4.89  -3.05
iter:  21 03:50:54  -111.567955c -4.96  -3.19
iter:  22 03:51:42  -111.564839c -4.95  -3.28
iter:  23 03:52:29  -111.565701c -5.62  -3.41
iter:  24 03:53:16  -111.564774c -5.72  -3.46
iter:  25 03:54:03  -111.565117c -5.83  -3.54
iter:  26 03:54:50  -111.565157c -5.69  -3.59
iter:  27 03:55:38  -111.565340c -6.28  -3.53
iter:  28 03:56:24  -111.564842c -6.37  -3.67
iter:  29 03:57:11  -111.565517c -6.15  -3.70
iter:  30 03:57:59  -111.564890c -6.24  -3.87
iter:  31 03:58:46  -111.564943c -6.69  -4.07c
iter:  32 03:59:33  -111.564800c -6.87  -4.31c
iter:  33 04:00:19  -111.564987c -6.87  -4.35c
iter:  34 04:01:07  -111.564739c -7.40c -4.39c

Converged after 34 iterations.

Dipole moment: (1.409175, -0.283339, -0.065852) |e|*Ang

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

Kinetic:       -183.055736
Potential:      +22.353466
External:        +0.000000
XC:             +52.768736
Entropy (-ST):   -2.105859
Local:           -2.578275
--------------------------
Free energy:   -112.617668
Extrapolated:  -111.564739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.39790    1.46241
  0   288     -0.36728    1.33395
  0   289     -0.33987    1.20719
  0   290     -0.32491    1.13458

  1   287     -0.38537    1.41173
  1   288     -0.33969    1.20630
  1   289     -0.33012    1.16008
  1   290     -0.31557    1.08847


Fermi level: -0.29783

No gap

Forces in eV/Ang:
  0 Pd    0.23988    0.05040    0.59416
  1 Pd    0.18708   -0.09855    0.35858
  2 Pd   -0.22559    0.00132   -0.13365
  3 Pd   -0.02662    0.10283    0.10032
  4 Au    0.20134   -0.05834   -0.94303
  5 Pd   -0.13054   -0.15716   -0.49691
  6 Pd    0.05735   -0.05470   -0.16947
  7 Pd    0.09019   -0.22154   -0.17124
  8 Pd   -0.22917   -0.03675   -0.18492
  9 Pd   -0.20325    0.15752   -0.08429
 10 Au    0.14566   -0.16627    0.35129
 11 Au    0.00483    0.02223    0.01368
 12 Pd   -0.03404   -0.31016   -0.14197
 13 Pd    0.18455   -0.03637    0.02230
 14 Pd   -0.06982   -0.22163   -0.11789
 15 Pd    0.07019    0.15180    0.09099
 16 Pd    0.06673   -0.16919   -0.03644
 17 Pd    0.04003    0.11914    0.00111
 18 Pd    0.22826   -0.03940    0.04599
 19 Au   -0.19540   -0.07815    0.71675
 20 Pd    0.03292   -0.30066   -0.00490
 21 Au   -0.13817    0.05534    0.42464
 22 Pd   -0.17047   -0.18549   -0.07097
 23 Au    0.16526    0.23090    0.29934
 24 Pd    0.03310    0.01108    0.28767
 25 Pd   -0.03596    0.01653    0.10650
 26 Pd   -0.08861    0.17288   -0.28876
 27 Pd    0.08572   -0.04107   -0.39677
 28 Pd   -0.15308    0.06122   -0.15548
 29 Au   -0.34015    0.14955    0.02774
 30 Pd    0.26080    0.12393    0.22907
 31 Pd   -0.00910    0.18690    0.04359
 32 Au    0.04338    0.12200   -0.31107
 33 Pd   -0.04172    0.01202    0.25529
 34 Pd   -0.14504    0.06005   -0.02041
 35 Pd    0.21191    0.26305    0.26316
 36 Pd    0.05436    0.15301   -0.16012
 37 Pd   -0.12814    0.06771   -0.23391
 38 Au   -0.03760   -0.11768   -0.09301

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303636    0.005040   10.128430    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093189    2.188357   10.104872    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564841    4.030187   10.874874    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789906    1.842127   10.898271    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.299783    3.657853   11.613161    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471762    1.449759   11.657773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977633    3.291848   12.509743    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.186084    1.076952   12.509566    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.667067    2.927274   13.327423    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.874826    0.748489   13.337486    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.396799    2.547953   14.200269    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587883    0.368591   14.166508    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071077    2.167196   14.970168    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298103   -0.003637   14.986596    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785586    1.809680   15.791802    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594419    4.045235   15.812690    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491489    1.448556   16.619172    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283652    3.675601   16.622927    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.199891    1.095166   17.446640    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.952358    3.289503   17.513717    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898443    0.702671   18.260776    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.676167    2.936484   18.303731    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570353    0.347820   19.073395    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.398759    2.587671   19.110426    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872624    4.397532   10.097781    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660551    6.596289   10.079664    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.373372    6.245556   10.859363    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.083053    5.857792   11.667787    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751422    5.501652   12.511142    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.450801    5.144116   13.348688    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.203145    4.775186   14.188047    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663237    6.613326   14.988724    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.873652    4.408624   14.953259    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378060    6.229469   15.829120    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.059977    5.867903   16.620775    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.787921    5.521835   17.468357    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.490252    5.144462   18.245254    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.164251    4.769563   19.057101    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.968138    6.949237   19.071191    ( 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 04:02:17  -123.831683  -1.38
iter:   2 04:03:04  -181.379520  -0.85  -1.67
iter:   3 04:03:51  -118.338631  -1.44  -1.30
iter:   4 04:04:38  -113.100779  -2.00  -1.92
iter:   5 04:05:25  -112.326449  -2.74  -2.26
iter:   6 04:06:13  -112.015724  -2.63  -2.37
iter:   7 04:06:59  -112.055740  -3.55  -2.48
iter:   8 04:07:47  -111.949343c -3.60  -2.50
iter:   9 04:08:35  -111.870077c -3.74  -2.58
iter:  10 04:09:22  -111.858064c -3.84  -2.80
iter:  11 04:10:10  -111.850040c -4.53  -2.96
iter:  12 04:10:57  -111.846972c -4.77  -3.05
iter:  13 04:11:46  -111.846452c -4.51  -3.12
iter:  14 04:12:34  -111.845714c -4.76  -3.29
iter:  15 04:13:22  -111.845236c -5.21  -3.33
iter:  16 04:14:10  -111.848208c -5.34  -3.48
iter:  17 04:14:57  -111.844450c -5.32  -3.43
iter:  18 04:15:46  -111.844652c -5.40  -3.60
iter:  19 04:16:34  -111.844318c -5.67  -3.78
iter:  20 04:17:22  -111.844130c -6.15  -3.89
iter:  21 04:18:10  -111.844221c -6.48  -3.98
iter:  22 04:18:59  -111.843823c -6.20  -4.06c
iter:  23 04:19:47  -111.844060c -6.70  -4.04c
iter:  24 04:20:35  -111.843947c -7.00  -4.25c
iter:  25 04:21:23  -111.844080c -6.97  -4.25c
iter:  26 04:22:11  -111.844136c -6.96  -4.43c
iter:  27 04:23:01  -111.844128c -7.23  -4.61c
iter:  28 04:23:49  -111.844142c -7.55c -4.65c

Converged after 28 iterations.

Dipole moment: (1.766624, 0.012732, -0.099142) |e|*Ang

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

Kinetic:       -189.672019
Potential:      +27.924743
External:        +0.000000
XC:             +53.557690
Entropy (-ST):   -2.106313
Local:           -2.601399
--------------------------
Free energy:   -112.897299
Extrapolated:  -111.844142

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40329    1.45281
  0   288     -0.36493    1.28801
  0   289     -0.34308    1.18502
  0   290     -0.32943    1.11838

  1   287     -0.39248    1.40881
  1   288     -0.34723    1.20499
  1   289     -0.33221    1.13205
  1   290     -0.32094    1.07632


Fermi level: -0.30565

No gap

Forces in eV/Ang:
  0 Pd    0.17127    0.02520    0.22934
  1 Pd    0.21703   -0.11450    0.06002
  2 Pd   -0.01017    0.01857   -0.05879
  3 Pd    0.02653    0.01191   -0.03365
  4 Au   -0.17016    0.06092   -0.27570
  5 Pd   -0.04064    0.05062   -0.17821
  6 Pd   -0.12945    0.02415    0.02554
  7 Pd   -0.12586    0.06564    0.06955
  8 Pd    0.08277   -0.03243   -0.04338
  9 Pd   -0.03579    0.01533   -0.05147
 10 Au    0.04806    0.14866   -0.27245
 11 Au    0.01579   -0.09470   -0.15503
 12 Pd    0.07960    0.03084    0.01191
 13 Pd    0.04009   -0.03921   -0.04704
 14 Pd   -0.05576    0.11298    0.07953
 15 Pd   -0.09097   -0.04354    0.07261
 16 Pd    0.00104    0.02567    0.19181
 17 Pd    0.05203   -0.05355    0.01915
 18 Pd    0.03022    0.02657    0.07295
 19 Au    0.09455    0.00846    0.22694
 20 Pd    0.04895   -0.04647    0.03834
 21 Au   -0.02555   -0.00493    0.16385
 22 Pd   -0.02062    0.06272    0.00465
 23 Au    0.02786    0.03651    0.09817
 24 Pd    0.02353   -0.04055    0.06014
 25 Pd    0.09879   -0.04949    0.00227
 26 Pd   -0.08631    0.04453   -0.09228
 27 Pd   -0.16762   -0.05099   -0.07680
 28 Pd   -0.05608    0.05838   -0.04377
 29 Au    0.10511   -0.12171   -0.12425
 30 Pd   -0.07559   -0.02501   -0.15463
 31 Pd   -0.01187    0.01455    0.01829
 32 Au    0.04359   -0.11068    0.21424
 33 Pd   -0.00019   -0.00087   -0.05886
 34 Pd    0.11677   -0.03515   -0.02286
 35 Pd    0.01044   -0.02541    0.10080
 36 Pd   -0.02802   -0.02733    0.01668
 37 Pd   -0.11850    0.10342   -0.04453
 38 Au   -0.08424   -0.03281   -0.07182

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328282    0.009010   10.167635    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.121762    2.173286   10.119749    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.558573    4.032298   10.865248    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792274    1.845799   10.896781    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.285292    3.663354   11.560831    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464241    1.451859   11.626508    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964431    3.293310   12.508753    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174031    1.079272   12.513467    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.671132    2.922804   13.318358    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.866195    0.753788   13.329802    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.405496    2.560831   14.177725    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.589763    0.358485   14.149448    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079223    2.163601   14.968276    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306791   -0.008857   14.981831    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777751    1.817302   15.798033    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585821    4.043806   15.822894    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493123    1.447586   16.639837    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290392    3.672309   16.625099    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208466    1.097247   17.455859    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.958511    3.288675   17.555439    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904677    0.690629   18.264961    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.670163    2.937189   18.331744    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564168    0.350632   19.072303    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.405637    2.597011   19.128231    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876012    4.393240   10.111060    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670804    6.591118   10.082340    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.361686    6.254475   10.842458    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.066219    5.851144   11.650162    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741658    5.509585   12.502702    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.454848    5.133877   13.335396    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.200603    4.775200   14.175927    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661699    6.619205   14.991765    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.879523    4.398995   14.970194    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.377091    6.229645   15.828327    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.069764    5.865329   16.617749    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793907    5.524967   17.485635    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488347    5.144878   18.243483    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.148060    4.782691   19.046794    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.957843    6.942885   19.061029    ( 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 04:25:01  -115.401525  -1.92
iter:   2 04:25:51  -136.609881  -1.46  -1.95
iter:   3 04:26:39  -113.920639  -1.96  -1.56
iter:   4 04:27:26  -112.139716  -2.56  -2.18
iter:   5 04:28:14  -112.000314  -3.31  -2.60
iter:   6 04:29:01  -112.055939c -3.60  -2.74
iter:   7 04:29:50  -111.950245c -4.09  -2.65
iter:   8 04:30:37  -111.950364c -4.38  -3.02
iter:   9 04:31:25  -111.938487c -4.43  -3.03
iter:  10 04:32:12  -111.938902c -4.96  -3.30
iter:  11 04:33:00  -111.936823c -5.35  -3.36
iter:  12 04:33:49  -111.936431c -5.03  -3.45
iter:  13 04:34:36  -111.936763c -5.42  -3.56
iter:  14 04:35:25  -111.936349c -5.94  -3.74
iter:  15 04:36:12  -111.936281c -5.62  -3.68
iter:  16 04:37:00  -111.936196c -6.03  -4.02c
iter:  17 04:37:48  -111.936362c -6.35  -4.11c
iter:  18 04:38:35  -111.935947c -6.63  -4.16c
iter:  19 04:39:23  -111.936025c -6.71  -4.31c
iter:  20 04:40:12  -111.936046c -7.26  -4.51c
iter:  21 04:41:00  -111.935935c -7.33  -4.57c
iter:  22 04:41:48  -111.936005c -7.56c -4.56c

Converged after 22 iterations.

Dipole moment: (1.827735, 0.376666, -0.139833) |e|*Ang

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

Kinetic:       -192.400501
Potential:      +30.125227
External:        +0.000000
XC:             +53.967045
Entropy (-ST):   -2.096968
Local:           -2.579292
--------------------------
Free energy:   -112.984489
Extrapolated:  -111.936005

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41115    1.45639
  0   288     -0.36821    1.27106
  0   289     -0.34666    1.16867
  0   290     -0.33469    1.11000

  1   287     -0.39714    1.39917
  1   288     -0.35432    1.20563
  1   289     -0.33639    1.11839
  1   290     -0.32572    1.06548


Fermi level: -0.31260

No gap

Forces in eV/Ang:
  0 Pd    0.12472   -0.00239    0.03564
  1 Pd    0.13772   -0.08101    0.00083
  2 Pd   -0.00386    0.02190   -0.05981
  3 Pd    0.04360    0.00475   -0.03356
  4 Au   -0.09844   -0.00310   -0.20282
  5 Pd   -0.02382    0.05283   -0.08767
  6 Pd   -0.08751    0.06465    0.09936
  7 Pd   -0.08652    0.11597    0.10904
  8 Pd    0.03226   -0.00126    0.01380
  9 Pd    0.02744   -0.02429    0.01197
 10 Au   -0.04550    0.00262   -0.09160
 11 Au    0.02957    0.06712   -0.02855
 12 Pd    0.00363    0.08325    0.06811
 13 Pd   -0.06072    0.01509   -0.00841
 14 Pd    0.04972    0.03080    0.06389
 15 Pd    0.00648   -0.07183    0.01186
 16 Pd    0.01599    0.05801   -0.01354
 17 Pd    0.03270   -0.07526   -0.04368
 18 Pd    0.00352    0.03831    0.03479
 19 Au    0.04857    0.01715    0.12781
 20 Pd    0.02564    0.01630    0.03737
 21 Au    0.03714   -0.00195    0.11180
 22 Pd    0.00743    0.06991    0.01635
 23 Au   -0.00487    0.00093    0.04922
 24 Pd    0.00864   -0.03989    0.00086
 25 Pd    0.08465   -0.04565   -0.00617
 26 Pd   -0.05494    0.02467   -0.07377
 27 Pd   -0.15404   -0.04943    0.00220
 28 Pd   -0.01934   -0.01481    0.07314
 29 Au    0.00910   -0.01775   -0.06041
 30 Pd   -0.01180   -0.02794   -0.10444
 31 Pd    0.02961   -0.07564   -0.02010
 32 Au   -0.00586   -0.04768    0.09827
 33 Pd    0.02629   -0.02129   -0.12634
 34 Pd    0.07384   -0.05616   -0.07108
 35 Pd   -0.01186   -0.05252    0.06268
 36 Pd   -0.02812   -0.06021    0.03246
 37 Pd   -0.09025    0.08143    0.01035
 38 Au   -0.07260    0.00689   -0.01933

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.368192    0.011632   10.205880    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.165149    2.148907   10.134411    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.550415    4.037374   10.846949    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800859    1.850490   10.891801    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.263557    3.664697   11.479294    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.453566    1.459578   11.584994    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942727    3.304663   12.522908    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153719    1.097231   12.531951    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674922    2.919508   13.312593    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.862769    0.755155   13.326280    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.404682    2.565203   14.155607    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.596149    0.365456   14.135418    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083633    2.170919   14.976858    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303958   -0.009628   14.978172    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781161    1.822880   15.810666    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583633    4.032952   15.832154    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498073    1.454363   16.647864    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300591    3.659246   16.618476    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217854    1.104500   17.467873    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.966954    3.289876   17.613748    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913211    0.681606   18.273805    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.671065    2.938225   18.374513    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559073    0.361274   19.073350    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.411468    2.606396   19.152044    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879981    4.384002   10.123580    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690799    6.580476   10.084609    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.343970    6.266822   10.814931    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.031181    5.837984   11.633870    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.730170    5.512315   12.508418    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.452469    5.127916   13.317951    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.201866    4.772463   14.154898    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.666002    6.612237   14.990597    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.882420    4.387509   14.991220    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380512    6.226151   15.809948    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.085595    5.854994   16.603041    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.798855    5.522040   17.510914    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483283    5.137115   18.245426    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.120889    4.805541   19.038853    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.938644    6.938564   19.050419    ( 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 04:43:00  -114.952804  -1.78
iter:   2 04:43:49  -133.151442  -1.54  -1.97
iter:   3 04:44:36  -113.527988  -1.99  -1.60
iter:   4 04:45:24  -112.108844  -2.62  -2.22
iter:   5 04:46:13  -112.082215  -3.30  -2.70
iter:   6 04:47:01  -112.072081c -3.83  -2.67
iter:   7 04:47:50  -112.024546c -4.31  -2.77
iter:   8 04:48:38  -112.015829c -3.98  -2.96
iter:   9 04:49:27  -112.010460c -4.58  -3.09
iter:  10 04:50:16  -112.007013c -4.86  -3.22
iter:  11 04:51:05  -112.008355c -5.08  -3.33
iter:  12 04:51:53  -112.006084c -5.10  -3.43
iter:  13 04:52:42  -112.006552c -5.38  -3.55
iter:  14 04:53:31  -112.005909c -5.81  -3.73
iter:  15 04:54:20  -112.006133c -5.66  -3.73
iter:  16 04:55:09  -112.006333c -6.06  -3.90
iter:  17 04:55:58  -112.005719c -6.40  -3.91
iter:  18 04:56:46  -112.005803c -6.43  -4.02c
iter:  19 04:57:35  -112.005577c -6.45  -4.09c
iter:  20 04:58:24  -112.005689c -7.18  -4.19c
iter:  21 04:59:13  -112.005648c -6.94  -4.23c
iter:  22 05:00:02  -112.005623c -6.89  -4.28c
iter:  23 05:00:51  -112.005815c -7.26  -4.28c
iter:  24 05:01:40  -112.005737c -7.32  -4.44c
iter:  25 05:02:27  -112.005743c -7.09  -4.48c
iter:  26 05:03:16  -112.005646c -7.39  -4.65c
iter:  27 05:04:05  -112.005679c -7.51c -4.66c

Converged after 27 iterations.

Dipole moment: (1.182304, 0.509201, -0.149098) |e|*Ang

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

Kinetic:       -196.629896
Potential:      +33.564926
External:        +0.000000
XC:             +54.671450
Entropy (-ST):   -2.074855
Local:           -2.574732
--------------------------
Free energy:   -113.043106
Extrapolated:  -112.005679

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42652    1.46031
  0   288     -0.38064    1.26207
  0   289     -0.35973    1.16230
  0   290     -0.34772    1.10334

  1   287     -0.40764    1.38276
  1   288     -0.36904    1.20725
  1   289     -0.34785    1.10397
  1   290     -0.33707    1.05042


Fermi level: -0.32698

No gap

Forces in eV/Ang:
  0 Pd    0.03968   -0.03547   -0.10923
  1 Pd    0.00449   -0.01685   -0.02514
  2 Pd    0.00383    0.01116   -0.03947
  3 Pd    0.03554    0.01005   -0.00256
  4 Au   -0.00933   -0.06537   -0.07657
  5 Pd    0.02943    0.00607    0.01165
  6 Pd   -0.00227    0.01368    0.04211
  7 Pd    0.03216    0.04213    0.05195
  8 Pd   -0.04741    0.04630    0.03080
  9 Pd    0.02067    0.00755    0.04970
 10 Au   -0.05625    0.04543   -0.00786
 11 Au   -0.04293    0.04104   -0.00790
 12 Pd   -0.01899    0.01557    0.10207
 13 Pd   -0.04388    0.01849    0.03989
 14 Pd    0.04654   -0.03528    0.06320
 15 Pd    0.05821   -0.03469   -0.02049
 16 Pd    0.01493    0.02118   -0.03720
 17 Pd    0.01182   -0.00656   -0.02194
 18 Pd   -0.00141   -0.01691   -0.00886
 19 Au    0.00396    0.02485    0.02023
 20 Pd    0.00179    0.02682   -0.00736
 21 Au    0.05310    0.00673    0.02487
 22 Pd    0.01417    0.00948   -0.04266
 23 Au   -0.01293   -0.02485   -0.02310
 24 Pd   -0.02715   -0.00511   -0.02197
 25 Pd   -0.01520   -0.01220    0.01935
 26 Pd    0.04870   -0.01544   -0.00133
 27 Pd   -0.03444    0.01691    0.02378
 28 Pd   -0.03352   -0.01427    0.05679
 29 Au    0.04477    0.02865   -0.04433
 30 Pd   -0.06359   -0.00605   -0.04868
 31 Pd   -0.00198   -0.05103    0.01857
 32 Au    0.00073    0.01073    0.02555
 33 Pd    0.05335   -0.04371   -0.04356
 34 Pd   -0.03158   -0.01874   -0.02359
 35 Pd   -0.01858   -0.03758   -0.01322
 36 Pd    0.00396   -0.02005   -0.01865
 37 Pd   -0.03099    0.02295    0.01842
 38 Au   -0.03134    0.03033    0.01468

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.379975    0.008370   10.202543    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.173710    2.142586   10.135119    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.549095    4.039422   10.839307    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806059    1.852641   10.890895    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.258641    3.658004   11.455172    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454833    1.461195   11.577911    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938685    3.307502   12.528889    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153922    1.103975   12.540104    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.670228    2.923889   13.314272    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.863563    0.756934   13.330589    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.399365    2.572346   14.149908    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.592112    0.369583   14.130976    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082903    2.172758   14.989052    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299881   -0.008273   14.981787    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785787    1.820205   15.819858    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589040    4.027830   15.832080    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500526    1.457219   16.646989    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303836    3.656866   16.615582    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219867    1.103521   17.469249    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.968887    3.292680   17.627620    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915073    0.682049   18.274366    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.676376    2.939225   18.385439    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559289    0.363642   19.068386    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.411551    2.605824   19.154222    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877719    4.381966   10.124187    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692315    6.577382   10.087461    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.346245    6.267529   10.809710    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021694    5.837745   11.632472    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.723854    5.511997   12.514311    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.457630    5.129413   13.309486    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.194575    4.771587   14.145868    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.666003    6.606578   14.993020    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.883562    4.386465   14.998154    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386805    6.220833   15.803216    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.084688    5.851539   16.598485    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.798123    5.518027   17.514277    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483031    5.134209   18.243150    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.112511    4.812141   19.038707    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.931826    6.940722   19.049698    ( 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 05:05:17  -112.124326  -2.85
iter:   2 05:06:05  -113.787687  -2.87  -2.66
iter:   3 05:06:53  -112.053699  -3.24  -2.10
iter:   4 05:07:41  -112.023963  -4.08  -2.98
iter:   5 05:08:30  -112.022277c -4.79  -3.33
iter:   6 05:09:17  -112.021154c -5.05  -3.39
iter:   7 05:10:06  -112.020443c -5.11  -3.55
iter:   8 05:10:55  -112.021514c -5.58  -3.70
iter:   9 05:11:43  -112.020161c -5.88  -3.73
iter:  10 05:12:31  -112.020500c -5.97  -3.79
iter:  11 05:13:19  -112.020619c -6.21  -4.01c
iter:  12 05:14:07  -112.020449c -6.33  -4.06c
iter:  13 05:14:56  -112.020427c -6.68  -4.22c
iter:  14 05:15:44  -112.020118c -6.61  -4.32c
iter:  15 05:16:32  -112.020362c -7.15  -4.27c
iter:  16 05:17:19  -112.020156c -7.21  -4.42c
iter:  17 05:18:07  -112.020137c -7.46c -4.48c

Converged after 17 iterations.

Dipole moment: (1.138518, 0.479331, -0.144045) |e|*Ang

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

Kinetic:       -197.662394
Potential:      +34.394843
External:        +0.000000
XC:             +54.846116
Entropy (-ST):   -2.069220
Local:           -2.564092
--------------------------
Free energy:   -113.054746
Extrapolated:  -112.020137

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42977    1.46216
  0   288     -0.38624    1.27514
  0   289     -0.36362    1.16774
  0   290     -0.34908    1.09634

  1   287     -0.40972    1.37982
  1   288     -0.37164    1.20642
  1   289     -0.35087    1.10517
  1   290     -0.33898    1.04610


Fermi level: -0.32975

No gap

Forces in eV/Ang:
  0 Pd    0.00844   -0.01875   -0.04639
  1 Pd   -0.00446   -0.00814   -0.00868
  2 Pd   -0.00500    0.00778   -0.00514
  3 Pd    0.01248    0.00179    0.02645
  4 Au    0.02298   -0.04437   -0.04551
  5 Pd    0.03318   -0.01105    0.02661
  6 Pd   -0.00090   -0.00277    0.01032
  7 Pd    0.02331   -0.00547    0.00355
  8 Pd   -0.02965    0.04189    0.01444
  9 Pd   -0.00485    0.01002    0.03213
 10 Au   -0.02487   -0.00658    0.00053
 11 Au   -0.01110    0.05631    0.00141
 12 Pd   -0.00746    0.00507    0.05806
 13 Pd   -0.04114    0.01986    0.01774
 14 Pd    0.01471   -0.01833    0.04252
 15 Pd    0.02578   -0.00019   -0.01833
 16 Pd    0.01564   -0.00048   -0.03351
 17 Pd    0.01031   -0.00020    0.00752
 18 Pd   -0.00515   -0.02251    0.00843
 19 Au   -0.00276    0.01473    0.00877
 20 Pd   -0.00058    0.00417   -0.01562
 21 Au    0.01868    0.01255   -0.00396
 22 Pd    0.00304   -0.00979   -0.04444
 23 Au    0.00624   -0.01375   -0.03378
 24 Pd   -0.02750    0.00285    0.00551
 25 Pd   -0.01068    0.00679    0.04933
 26 Pd    0.03116   -0.00989   -0.00110
 27 Pd    0.02388    0.02566    0.00204
 28 Pd   -0.00985   -0.00119    0.02114
 29 Au   -0.01567    0.02430   -0.04683
 30 Pd   -0.00123   -0.00417   -0.01773
 31 Pd    0.01541   -0.03220    0.01406
 32 Au   -0.02718   -0.00268    0.01621
 33 Pd    0.01433   -0.02122   -0.00925
 34 Pd   -0.02649   -0.00636    0.00603
 35 Pd   -0.01259   -0.00973   -0.01423
 36 Pd    0.00521    0.00586   -0.03481
 37 Pd   -0.00740    0.00094    0.00915
 38 Au   -0.00962    0.01394    0.00166

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.387716    0.004491   10.196717    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.178708    2.137608   10.134809    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.547582    4.041640   10.834939    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810269    1.853888   10.894433    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.258699    3.649109   11.435446    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460042    1.460558   11.577318    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935599    3.308438   12.533069    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156279    1.106323   12.544451    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.664607    2.931791   13.316659    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.862651    0.759361   13.336713    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.393964    2.575283   14.145148    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.589130    0.379250   14.127965    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082257    2.174556   15.002884    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292229   -0.005004   14.985423    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789291    1.817425   15.830833    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594210    4.025444   15.829950    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503986    1.458462   16.643241    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307274    3.655329   16.615847    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.220212    1.099911   17.471943    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.970108    3.296118   17.637011    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.916226    0.682262   18.272547    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.681003    2.941563   18.390892    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559560    0.363623   19.059555    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.412948    2.603932   19.150893    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872796    4.381192   10.126068    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692340    6.576757   10.096433    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.350974    6.266813   10.806388    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020096    5.841099   11.631287    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.719317    5.512295   12.519422    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.457876    5.132626   13.297580    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.191121    4.770356   14.138112    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668406    6.599493   14.996299    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.880084    4.384487   15.005471    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391376    6.215491   15.798584    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.081417    5.848833   16.597413    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796051    5.514807   17.514534    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483452    5.133777   18.236928    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.106838    4.815936   19.039551    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.926800    6.943331   19.048871    ( 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 05:19:19  -112.059549  -2.93
iter:   2 05:20:06  -112.655703  -3.33  -2.89
iter:   3 05:20:54  -112.035407  -3.66  -2.31
iter:   4 05:21:41  -112.030178  -4.49  -3.20
iter:   5 05:22:29  -112.029577c -5.07  -3.38
iter:   6 05:23:16  -112.028891c -5.05  -3.47
iter:   7 05:24:04  -112.028893c -5.33  -3.68
iter:   8 05:24:53  -112.029497c -5.69  -3.87
iter:   9 05:25:41  -112.028636c -6.03  -3.87
iter:  10 05:26:30  -112.029107c -6.09  -3.87
iter:  11 05:27:18  -112.029033c -6.23  -4.08c
iter:  12 05:28:06  -112.028869c -6.54  -4.22c
iter:  13 05:28:55  -112.028818c -6.80  -4.39c
iter:  14 05:29:41  -112.028723c -7.01  -4.47c
iter:  15 05:30:31  -112.028935c -7.18  -4.53c
iter:  16 05:31:17  -112.028678c -7.35  -4.44c
iter:  17 05:32:04  -112.028740c -7.57c -4.55c

Converged after 17 iterations.

Dipole moment: (0.828810, 0.322999, -0.124408) |e|*Ang

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

Kinetic:       -197.865038
Potential:      +34.568611
External:        +0.000000
XC:             +54.871935
Entropy (-ST):   -2.065827
Local:           -2.571334
--------------------------
Free energy:   -113.061653
Extrapolated:  -112.028740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43106    1.46404
  0   288     -0.39049    1.29093
  0   289     -0.36591    1.17489
  0   290     -0.34845    1.08914

  1   287     -0.41012    1.37803
  1   288     -0.37235    1.20590
  1   289     -0.35238    1.10859
  1   290     -0.33876    1.04092


Fermi level: -0.33057

No gap

Forces in eV/Ang:
  0 Pd   -0.00430   -0.00379   -0.00869
  1 Pd    0.00791   -0.01124   -0.00739
  2 Pd   -0.00428   -0.00969   -0.00075
  3 Pd    0.00104   -0.00083    0.03299
  4 Au    0.02842    0.00545   -0.01279
  5 Pd    0.01186   -0.00443    0.01121
  6 Pd   -0.00540   -0.00921   -0.00265
  7 Pd    0.00818   -0.01308   -0.00137
  8 Pd   -0.01579    0.02232    0.00844
  9 Pd   -0.00930    0.02000    0.02837
 10 Au    0.02817    0.00977   -0.00452
 11 Au   -0.01639    0.00442    0.00248
 12 Pd   -0.01038   -0.02256    0.00519
 13 Pd    0.00798   -0.00203   -0.00183
 14 Pd   -0.00322    0.00091    0.00708
 15 Pd   -0.00438    0.00709   -0.02327
 16 Pd    0.00282   -0.00275   -0.01531
 17 Pd    0.00083   -0.00417   -0.00430
 18 Pd    0.01011   -0.01284    0.00700
 19 Au   -0.00849   -0.00993    0.01485
 20 Pd   -0.00588   -0.00328   -0.00513
 21 Au   -0.00223    0.00970   -0.01451
 22 Pd   -0.00617   -0.00310   -0.02472
 23 Au    0.00896    0.00324   -0.02149
 24 Pd   -0.00995   -0.00187    0.01394
 25 Pd    0.00283    0.01054    0.03831
 26 Pd    0.01715   -0.00392   -0.00375
 27 Pd    0.02048    0.00571    0.00172
 28 Pd   -0.01626    0.00485    0.02063
 29 Au   -0.00138    0.01260   -0.01805
 30 Pd   -0.00373    0.00638   -0.01101
 31 Pd   -0.00546   -0.00645   -0.00394
 32 Au   -0.01997    0.00286   -0.00579
 33 Pd   -0.00259   -0.00568   -0.03063
 34 Pd   -0.01284    0.00189    0.00845
 35 Pd    0.00092    0.00725   -0.00166
 36 Pd   -0.00069    0.00753   -0.01957
 37 Pd    0.00394   -0.00632    0.01385
 38 Au    0.00613   -0.00422    0.00918

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.095    16.095   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     88.879    88.879   1.2% |
Hamiltonian:                                14.048     0.067   0.0% |
 Atomic:                                     2.093     1.155   0.0% |
  XC Correction:                             0.938     0.938   0.0% |
 Calculate atomic Hamiltonians:              7.380     7.380   0.1% |
 Communicate:                                0.064     0.064   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 4.396     4.396   0.1% |
LCAO initialization:                        65.362     0.405   0.0% |
 LCAO eigensolver:                           5.261     0.001   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.041     0.041   0.0% |
  Distribute overlap matrix:                 0.230     0.230   0.0% |
  Orbital Layouts:                           0.329     0.329   0.0% |
  Potential matrix:                          4.591     4.591   0.1% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              58.263    58.263   0.8% |
 Set positions (LCAO WFS):                   1.433     0.361   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.659     0.659   0.0% |
  ST tci:                                    0.318     0.318   0.0% |
  mktci:                                     0.092     0.092   0.0% |
PWDescriptor:                                0.427     0.427   0.0% |
Redistribute:                                0.061     0.061   0.0% |
SCF-cycle:                                6933.409    23.959   0.3% |
 Davidson:                                6114.759  1306.325  18.3% |------|
  Apply H:                                 521.059   513.062   7.2% |--|
   HMM T:                                    7.997     7.997   0.1% |
  Subspace diag:                          1019.960     0.033   0.0% |
   calc_h_matrix:                          706.313   185.928   2.6% ||
    Apply H:                               520.385   512.321   7.2% |--|
     HMM T:                                  8.064     8.064   0.1% |
   diagonalize:                             21.158    21.158   0.3% |
   rotate_psi:                             292.456   292.456   4.1% |-|
  calc. matrices:                         2253.828  1212.685  17.0% |------|
   Apply H:                               1041.144  1025.380  14.3% |-----|
    HMM T:                                  15.763    15.763   0.2% |
  diagonalize:                             435.178   435.178   6.1% |-|
  rotate_psi:                              578.409   578.409   8.1% |--|
 Density:                                  455.033     0.005   0.0% |
  Atomic density matrices:                   1.460     1.460   0.0% |
  Mix:                                     187.789   187.789   2.6% ||
  Multipole moments:                         0.155     0.155   0.0% |
  Pseudo density:                          265.624   265.618   3.7% ||
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              316.546     1.576   0.0% |
  Atomic:                                   46.411    23.607   0.3% |
   XC Correction:                           22.804    22.804   0.3% |
  Calculate atomic Hamiltonians:           164.529   164.529   2.3% ||
  Communicate:                               1.758     1.758   0.0% |
  Poisson:                                   1.166     1.166   0.0% |
  XC 3D grid:                              101.105   101.105   1.4% ||
 Orthonormalize:                            23.112     0.003   0.0% |
  calc_s_matrix:                             3.854     3.854   0.1% |
  inverse-cholesky:                          0.447     0.447   0.0% |
  projections:                              12.635    12.635   0.2% |
  rotate_psi_s:                              6.173     6.173   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.887    34.887   0.5% |
-------------------------------------------------------------------
Total:                                              7153.169 100.0%

Memory usage: 922.92 MiB
Date: Mon Mar 27 05:32:19 2023
