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

User:   lacmarco@node033.cluster
Date:   Mon Mar 27 02:55:08 2023
Arch:   x86_64
Pid:    72118
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: 174.81 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             Pd    Pd          
              Pd      Pd     Pd                
        Pd             Au             Pd       
                PPd             Au             
           Pd             Pd                   
                   PPd    Pd                   
              Au    Pd       Au    Pd          
              Au      Pd     Pd                
        Au             Pd             Pd       
                PPd             Au             
           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 Pd     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 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     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 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 Au     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 Au     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 Au     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 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)

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 02:57:06  -140.748051
iter:   2 02:57:48  -133.306932  -1.31  -1.20
iter:   3 02:58:31  -145.749608  -1.42  -1.26
iter:   4 02:59:15  -125.349901  -1.45  -1.21
iter:   5 02:59:58  -117.045176  -0.66  -1.33
iter:   6 03:00:41  -113.188065  -1.74  -1.69
iter:   7 03:01:25  -111.541114  -2.19  -1.79
iter:   8 03:02:09  -112.224490  -1.81  -1.83
iter:   9 03:02:52  -109.600645  -2.42  -1.89
iter:  10 03:03:37  -108.966001  -2.63  -2.00
iter:  11 03:04:22  -108.930170  -2.56  -2.08
iter:  12 03:05:07  -108.738016c -3.11  -2.21
iter:  13 03:06:06  -108.680049c -3.13  -2.26
iter:  14 03:07:02  -108.631174c -3.01  -2.41
iter:  15 03:08:02  -108.712086c -3.51  -2.56
iter:  16 03:08:53  -108.535463c -3.69  -2.50
iter:  17 03:09:39  -108.525384c -3.90  -2.87
iter:  18 03:10:22  -108.521021c -4.36  -3.08
iter:  19 03:11:08  -108.520310c -4.52  -3.14
iter:  20 03:11:54  -108.520331c -4.96  -3.30
iter:  21 03:12:38  -108.521706c -5.32  -3.47
iter:  22 03:13:22  -108.520649c -5.56  -3.50
iter:  23 03:14:09  -108.520791c -5.78  -3.60
iter:  24 03:14:55  -108.520690c -6.26  -3.77
iter:  25 03:15:40  -108.520509c -6.03  -3.85
iter:  26 03:16:24  -108.520512c -6.36  -3.94
iter:  27 03:17:08  -108.520419c -6.61  -4.06c
iter:  28 03:17:54  -108.520761c -6.76  -4.12c
iter:  29 03:18:39  -108.520510c -6.81  -4.06c
iter:  30 03:19:22  -108.520529c -7.08  -4.29c
iter:  31 03:20:06  -108.520554c -7.04  -4.35c
iter:  32 03:20:51  -108.520530c -7.48c -4.46c

Converged after 32 iterations.

Dipole moment: (0.731341, -1.124135, 0.228159) |e|*Ang

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

Kinetic:       -175.062958
Potential:      +16.013998
External:        +0.000000
XC:             +54.304540
Entropy (-ST):   -2.110527
Local:           -2.720847
--------------------------
Free energy:   -109.575794
Extrapolated:  -108.520530

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51546    1.40574
  0   283     -0.48401    1.26666
  0   284     -0.47149    1.20763
  0   285     -0.44657    1.08586

  1   282     -0.50270    1.35113
  1   283     -0.48754    1.28299
  1   284     -0.44678    1.08692
  1   285     -0.43131    1.00978


Fermi level: -0.42935

No gap

Forces in eV/Ang:
  0 Au    0.13377    0.27264   -0.05813
  1 Pd    0.04436   -0.02868    0.29812
  2 Pd    0.23010    0.07706   -0.00814
  3 Pd    0.01803   -0.06477   -0.16000
  4 Pd   -0.17282   -0.11548   -0.16634
  5 Pd   -0.01323    0.20731   -0.49395
  6 Pd   -0.33119   -0.07462   -0.11803
  7 Pd   -0.04466    0.31776    0.06358
  8 Au    0.26944    0.26937   -0.19754
  9 Au   -0.36175   -0.19343   -0.06092
 10 Pd    0.29395    0.16516    0.14692
 11 Au    0.16448   -0.15281    0.29251
 12 Pd   -0.20226    0.00132   -0.12466
 13 Pd    0.08054    0.09997    0.04317
 14 Pd   -0.05267   -0.04445    0.47206
 15 Pd    0.20553    0.08694    0.15483
 16 Pd   -0.02595    0.06502    0.14752
 17 Pd   -0.00606    0.13581    0.04391
 18 Au    0.04814    0.03007    0.61558
 19 Pd    0.08786    0.06444    0.33434
 20 Pd    0.14648   -0.07966   -0.05192
 21 Pd    0.05033   -0.09253   -0.09646
 22 Pd   -0.02011    0.00590   -0.29950
 23 Pd   -0.19339    0.11743   -0.35055
 24 Au    0.09837   -0.37453   -0.36845
 25 Pd    0.19805    0.02179   -0.03979
 26 Pd   -0.21368   -0.13596   -0.25450
 27 Au   -0.30749   -0.22907   -0.27935
 28 Pd    0.12987    0.12022    0.07476
 29 Pd    0.09287   -0.17711    0.07510
 30 Pd   -0.13794   -0.20093    0.15537
 31 Pd    0.11031    0.01270    0.06523
 32 Au   -0.14370    0.14121    0.15193
 33 Pd   -0.02243   -0.06845    0.15980
 34 Pd   -0.07253    0.01260    0.36903
 35 Pd    0.15180   -0.12783    0.15282
 36 Pd    0.03967   -0.01184   -0.11163
 37 Pd   -0.27615   -0.05650   -0.62685

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.293026    0.027264   10.063201    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078918    2.195344   10.098826    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.610410    4.037761   10.887425    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794370    1.825366   10.872239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262367    3.652138   11.690831    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483494    1.486205   11.658069    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938778    3.289856   12.514886    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172599    1.130882   12.533048    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.716928    2.957886   13.326161    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.858976    0.713395   13.339823    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.411628    2.581097   14.179832    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.603848    0.351088   14.194391    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054255    2.198344   14.971899    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287703    0.009997   14.988682    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787301    1.827399   15.850797    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607953    4.038749   15.819074    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482222    1.471976   16.637568    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279043    3.677268   16.627207    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.181879    1.102113   17.503599    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980683    3.303762   17.475475    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909800    0.724771   18.256075    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695016    2.921696   18.251621    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585389    0.366959   19.050541    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362893    2.576323   19.045437    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.879151    4.358971   10.032169    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683952    6.596815   10.065035    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.360865    6.214671   10.862789    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.043732    5.838992   11.679529    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.779717    5.507552   12.534166    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494104    5.111450   13.353424    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.163271    4.742700   14.180678    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.675177    6.595906   14.990888    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.854944    4.410545   14.999558    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379990    6.221423   15.819571    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.067228    5.863159   16.659719    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781910    5.482747   17.457323    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488783    5.127978   18.250104    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.149450    4.757143   19.017807    ( 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 03:22:01  -124.695368  -1.36
iter:   2 03:22:45  -193.808861  -0.68  -1.60
iter:   3 03:23:30  -117.093477  -1.38  -1.24
iter:   4 03:24:15  -110.511351  -1.96  -1.87
iter:   5 03:24:55  -109.337118  -2.59  -2.21
iter:   6 03:25:40  -109.235747  -3.04  -2.35
iter:   7 03:26:23  -109.093287c -2.73  -2.35
iter:   8 03:27:06  -108.860929  -3.52  -2.40
iter:   9 03:27:49  -108.804892  -3.66  -2.63
iter:  10 03:28:32  -108.794750c -3.72  -2.80
iter:  11 03:29:16  -108.788028c -4.37  -2.95
iter:  12 03:30:02  -108.789209c -4.62  -3.06
iter:  13 03:30:45  -108.790644c -4.94  -3.04
iter:  14 03:31:30  -108.783617c -4.40  -3.08
iter:  15 03:32:15  -108.782522c -4.96  -3.30
iter:  16 03:32:59  -108.782436c -5.34  -3.42
iter:  17 03:33:57  -108.781217c -5.28  -3.50
iter:  18 03:34:42  -108.781077c -5.42  -3.74
iter:  19 03:35:28  -108.782004c -5.67  -3.89
iter:  20 03:36:11  -108.781070c -6.26  -3.75
iter:  21 03:36:53  -108.781327c -6.34  -3.97
iter:  22 03:37:46  -108.781292c -6.55  -4.04c
iter:  23 03:38:29  -108.781287c -6.55  -4.16c
iter:  24 03:39:14  -108.781260c -6.89  -4.28c
iter:  25 03:39:57  -108.781354c -7.22  -4.38c
iter:  26 03:40:40  -108.781202c -6.99  -4.37c
iter:  27 03:41:24  -108.781314c -7.31  -4.37c
iter:  28 03:42:10  -108.781307c -7.35  -4.67c
iter:  29 03:42:54  -108.781309c -7.88c -4.80c

Converged after 29 iterations.

Dipole moment: (-1.631685, -3.074623, 0.461181) |e|*Ang

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

Kinetic:       -183.294339
Potential:      +23.270644
External:        +0.000000
XC:             +54.991333
Entropy (-ST):   -2.103560
Local:           -2.697166
--------------------------
Free energy:   -109.833089
Extrapolated:  -108.781309

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51863    1.38675
  0   283     -0.49411    1.27785
  0   284     -0.47813    1.20263
  0   285     -0.45397    1.08446

  1   282     -0.50789    1.34014
  1   283     -0.49303    1.27286
  1   284     -0.45146    1.07198
  1   285     -0.43782    1.00392


Fermi level: -0.43704

No gap

Forces in eV/Ang:
  0 Au    0.16452    0.09655    0.04238
  1 Pd    0.03199   -0.02875    0.10571
  2 Pd    0.06034    0.07559   -0.12537
  3 Pd    0.05570   -0.04951   -0.00654
  4 Pd   -0.15253   -0.02917   -0.14071
  5 Pd   -0.05851   -0.01174   -0.19213
  6 Pd    0.03764    0.07966    0.01221
  7 Pd   -0.23368   -0.04005    0.01578
  8 Au   -0.07949   -0.16966    0.08284
  9 Au    0.20051    0.12000    0.08354
 10 Pd   -0.01975   -0.03904    0.06943
 11 Au   -0.05108    0.10699   -0.05533
 12 Pd    0.02463   -0.02305    0.17842
 13 Pd    0.03562    0.00777    0.08959
 14 Pd   -0.04438    0.06210   -0.04927
 15 Pd   -0.00743   -0.02272   -0.00938
 16 Pd    0.09391    0.00094   -0.03723
 17 Pd    0.08777   -0.06741   -0.05586
 18 Au    0.08713   -0.01169    0.32044
 19 Pd    0.03522   -0.01167    0.18686
 20 Pd    0.01759   -0.06597    0.07552
 21 Pd   -0.00801   -0.00284    0.02851
 22 Pd   -0.02122    0.04515   -0.10468
 23 Pd   -0.15618    0.08980   -0.13667
 24 Au    0.12749   -0.05037   -0.14814
 25 Pd   -0.00903   -0.06947   -0.08029
 26 Pd   -0.08277    0.03139   -0.06742
 27 Au   -0.06046   -0.03989   -0.21670
 28 Pd   -0.18002   -0.03710   -0.07628
 29 Pd    0.12543    0.06487    0.03652
 30 Pd    0.02778    0.00492    0.05983
 31 Pd   -0.00748    0.02486    0.11108
 32 Au   -0.01652   -0.04498    0.04437
 33 Pd    0.02388   -0.03179    0.00823
 34 Pd    0.10792    0.09710    0.11053
 35 Pd    0.09154   -0.05636    0.11298
 36 Pd   -0.05980    0.03373    0.00953
 37 Pd   -0.18778   -0.03962   -0.28009

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.317275    0.047389   10.066636    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084189    2.190945   10.120848    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.624800    4.049376   10.871795    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801752    1.817324   10.866579    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.238404    3.645053   11.668515    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475913    1.491060   11.619496    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.933340    3.297364   12.512801    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142572    1.135618   12.536915    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.715357    2.945249   13.330327    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.872593    0.722244   13.348223    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.418131    2.581322   14.192813    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.602576    0.359575   14.196485    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051136    2.195556   14.990005    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294519    0.013986   15.000985    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780256    1.833668   15.859085    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.613283    4.038601   15.822625    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492956    1.474066   16.637479    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289628    3.673120   16.621688    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.194031    1.101591   17.561608    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987672    3.304286   17.508554    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.916406    0.714258   18.263764    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695562    2.918538   18.252189    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582175    0.372677   19.028603    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.337859    2.590907   19.018024    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.897780    4.341417   10.002805    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688858    6.588953   10.053976    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.344221    6.214394   10.846789    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.026977    5.827142   11.644458    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.761574    5.506651   12.527077    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512313    5.114032   13.360185    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.162492    4.737201   14.192737    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.677609    6.599341   15.006498    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.848553    4.409315   15.009615    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382239    6.215444   15.825432    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.078267    5.875456   16.684486    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.797750    5.471950   17.475826    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482650    5.131757   18.247884    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.118025    4.750567   18.964407    ( 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 03:44:01  -116.146059  -1.71
iter:   2 03:44:45  -156.416635  -1.07  -1.78
iter:   3 03:45:32  -113.442107  -1.72  -1.39
iter:   4 03:46:16  -109.563141  -2.26  -2.03
iter:   5 03:47:00  -109.074031  -2.97  -2.40
iter:   6 03:47:47  -109.058985  -3.38  -2.56
iter:   7 03:48:30  -108.930702c -3.43  -2.58
iter:   8 03:49:16  -108.906710c -4.46  -2.77
iter:   9 03:50:00  -108.894005c -4.07  -2.88
iter:  10 03:50:44  -108.890239c -4.40  -3.08
iter:  11 03:51:30  -108.888454c -4.84  -3.18
iter:  12 03:52:16  -108.891980c -4.81  -3.25
iter:  13 03:52:52  -108.886939c -4.99  -3.15
iter:  14 03:53:32  -108.885350c -5.20  -3.46
iter:  15 03:54:19  -108.885179c -5.62  -3.54
iter:  16 03:55:06  -108.884760c -5.61  -3.69
iter:  17 03:55:52  -108.884700c -5.85  -3.88
iter:  18 03:56:36  -108.884853c -5.96  -3.98
iter:  19 03:57:21  -108.884393c -6.48  -3.94
iter:  20 03:58:09  -108.884495c -6.73  -4.08c
iter:  21 03:58:53  -108.884441c -6.65  -4.24c
iter:  22 03:59:37  -108.884486c -6.97  -4.33c
iter:  23 04:00:22  -108.884517c -7.05  -4.46c
iter:  24 04:01:08  -108.884536c -7.16  -4.57c
iter:  25 04:01:54  -108.884743c -7.29  -4.70c
iter:  26 04:02:37  -108.884552c -7.63c -4.30c

Converged after 26 iterations.

Dipole moment: (-1.866555, -4.178075, 0.589639) |e|*Ang

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

Kinetic:       -185.950676
Potential:      +25.408784
External:        +0.000000
XC:             +55.406788
Entropy (-ST):   -2.086968
Local:           -2.705964
--------------------------
Free energy:   -109.928035
Extrapolated:  -108.884552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52618    1.37462
  0   283     -0.50787    1.29340
  0   284     -0.48733    1.19696
  0   285     -0.46392    1.08230

  1   282     -0.51472    1.32435
  1   283     -0.50115    1.26235
  1   284     -0.45935    1.05957
  1   285     -0.44811    1.00348


Fermi level: -0.44742

No gap

Forces in eV/Ang:
  0 Au    0.10248   -0.01325   -0.02445
  1 Pd    0.08000    0.02748    0.03459
  2 Pd   -0.07556    0.01081   -0.02394
  3 Pd    0.01947   -0.00094    0.00524
  4 Pd   -0.03624    0.01577   -0.03947
  5 Pd   -0.08200   -0.05277   -0.05787
  6 Pd    0.02268    0.04322    0.04028
  7 Pd   -0.03908   -0.07340    0.11001
  8 Au    0.00249    0.04289   -0.00947
  9 Au   -0.06243    0.01248    0.01099
 10 Pd   -0.09106   -0.03661   -0.03706
 11 Au    0.09020    0.00254   -0.10388
 12 Pd    0.07253   -0.05612    0.13640
 13 Pd   -0.01541   -0.05201    0.06755
 14 Pd    0.00531    0.03075   -0.03344
 15 Pd   -0.04966   -0.03800   -0.05779
 16 Pd    0.06056   -0.04510   -0.10639
 17 Pd    0.05552   -0.10132   -0.12313
 18 Au    0.06230   -0.01547    0.17073
 19 Pd    0.03873   -0.02636    0.09253
 20 Pd    0.00305   -0.01135    0.09424
 21 Pd   -0.05878    0.00590    0.03411
 22 Pd   -0.02015    0.05435    0.00696
 23 Pd   -0.09658    0.05692    0.01020
 24 Au    0.08595    0.01359   -0.05630
 25 Pd   -0.03616   -0.01940    0.02128
 26 Pd    0.00893    0.06110   -0.00825
 27 Au   -0.06573   -0.01152   -0.07828
 28 Pd   -0.04526   -0.01388   -0.04513
 29 Pd   -0.05686    0.02919   -0.02763
 30 Pd    0.08945    0.09766   -0.06698
 31 Pd   -0.05191   -0.02470    0.02981
 32 Au    0.03153   -0.01841    0.04427
 33 Pd    0.05760    0.01207   -0.06134
 34 Pd    0.17322    0.08308   -0.04873
 35 Pd    0.01490   -0.02906    0.06309
 36 Pd   -0.08417    0.03872    0.02223
 37 Pd   -0.10629   -0.00223    0.01180

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.341651    0.056254   10.063789    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097563    2.192757   10.137249    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.622563    4.055990   10.862827    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807283    1.813492   10.863232    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.222677    3.643200   11.653020    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461835    1.488229   11.591501    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.930276    3.305004   12.516052    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.125916    1.131333   12.554128    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.718561    2.950005   13.328014    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.864346    0.724657   13.351956    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.411765    2.578504   14.194271    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.616527    0.361018   14.186772    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057349    2.186913   15.013525    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295881    0.009585   15.015163    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777789    1.839547   15.863492    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.611025    4.034466   15.817976    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504737    1.469484   16.624799    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300922    3.659529   16.603459    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.207500    1.099675   17.613519    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996580    3.301695   17.537285    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921051    0.707930   18.278725    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688372    2.917036   18.255823    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578018    0.382220   19.017887    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.313248    2.605394   19.005140    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.917437    4.332224    9.979917    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688197    6.583766   10.052414    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.336762    6.220908   10.836696    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.008093    5.818412   11.617659    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.750549    5.505962   12.519327    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512253    5.116689   13.359788    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.172670    4.746010   14.189887    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.672796    6.597362   15.016987    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.848742    4.408156   15.021193    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.390623    6.214080   15.821190    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.104946    5.891362   16.691396    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.807388    5.462490   17.493009    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469467    5.138247   18.248704    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.088748    4.747189   18.938922    ( 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 04:03:47  -110.269179  -2.02
iter:   2 04:04:46  -120.295465  -1.86  -2.14
iter:   3 04:05:29  -109.660070  -2.31  -1.73
iter:   4 04:06:08  -108.983962  -2.93  -2.34
iter:   5 04:06:51  -108.972744  -3.53  -2.81
iter:   6 04:07:42  -108.958797c -4.14  -2.83
iter:   7 04:08:27  -108.943573c -4.62  -2.94
iter:   8 04:09:12  -108.938935c -4.28  -3.10
iter:   9 04:09:59  -108.937935c -4.76  -3.31
iter:  10 04:10:45  -108.939602c -5.02  -3.42
iter:  11 04:11:30  -108.937305c -5.34  -3.33
iter:  12 04:12:16  -108.936454c -5.32  -3.57
iter:  13 04:13:01  -108.936741c -5.67  -3.71
iter:  14 04:13:47  -108.936299c -6.07  -3.85
iter:  15 04:14:34  -108.936387c -6.07  -3.88
iter:  16 04:15:19  -108.936290c -6.10  -4.03c
iter:  17 04:16:06  -108.936133c -6.59  -4.12c
iter:  18 04:16:53  -108.936213c -6.71  -4.12c
iter:  19 04:17:37  -108.936179c -7.05  -4.27c
iter:  20 04:18:22  -108.936135c -6.89  -4.37c
iter:  21 04:19:09  -108.936229c -7.28  -4.48c
iter:  22 04:19:55  -108.936167c -7.43c -4.61c

Converged after 22 iterations.

Dipole moment: (-1.504695, -4.359667, 0.607930) |e|*Ang

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

Kinetic:       -188.286358
Potential:      +27.284129
External:        +0.000000
XC:             +55.803197
Entropy (-ST):   -2.070122
Local:           -2.702074
--------------------------
Free energy:   -109.971228
Extrapolated:  -108.936167

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53351    1.36759
  0   283     -0.51991    1.30733
  0   284     -0.49830    1.20656
  0   285     -0.47204    1.07812

  1   282     -0.52135    1.31384
  1   283     -0.50599    1.24305
  1   284     -0.46663    1.05116
  1   285     -0.45785    1.00731


Fermi level: -0.45639

No gap

Forces in eV/Ang:
  0 Au    0.03430   -0.03897   -0.00439
  1 Pd    0.06387    0.04297    0.02466
  2 Pd   -0.06868   -0.01995    0.00696
  3 Pd   -0.03282    0.02264    0.03358
  4 Pd    0.01601   -0.01677    0.03581
  5 Pd    0.00332   -0.05054    0.00205
  6 Pd    0.01319    0.01045    0.04509
  7 Pd   -0.00610   -0.03061    0.06080
  8 Au   -0.04453    0.00673   -0.03391
  9 Au   -0.02078    0.01206    0.01001
 10 Pd    0.00515    0.02226   -0.09982
 11 Au   -0.03015    0.00236   -0.11611
 12 Pd    0.02456   -0.01860    0.05459
 13 Pd    0.03144   -0.03360    0.01612
 14 Pd    0.04931   -0.05815   -0.04390
 15 Pd   -0.00298   -0.01152   -0.01024
 16 Pd    0.01010   -0.02057   -0.03381
 17 Pd    0.01858   -0.01508   -0.06066
 18 Au    0.01658    0.03673    0.07097
 19 Pd   -0.01802   -0.00081    0.02226
 20 Pd    0.00903    0.00644    0.04120
 21 Pd   -0.03656   -0.00526    0.00507
 22 Pd    0.01221    0.00993    0.01220
 23 Pd   -0.03638    0.02279    0.02227
 24 Au    0.00470    0.04560    0.01428
 25 Pd   -0.01879    0.02682    0.04556
 26 Pd   -0.00119    0.04221    0.03129
 27 Au    0.04388   -0.01335   -0.06351
 28 Pd   -0.04839   -0.01301   -0.00544
 29 Pd   -0.04330    0.05962   -0.04027
 30 Pd    0.04182    0.01014   -0.07991
 31 Pd   -0.01698   -0.02667    0.02173
 32 Au    0.03626   -0.04430    0.01311
 33 Pd    0.04175    0.00291   -0.05245
 34 Pd    0.04887   -0.01195   -0.02247
 35 Pd   -0.02803    0.00058    0.02428
 36 Pd   -0.02751    0.00945   -0.04002
 37 Pd   -0.03810    0.03211    0.05576

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.354059    0.055679   10.062643    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109531    2.198347   10.146948    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.614975    4.056064   10.860429    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804895    1.814728   10.865881    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.218714    3.639639   11.651852    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458415    1.482049   11.580689    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.929768    3.308458   12.522134    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.118796    1.127786   12.566522    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.714240    2.951867   13.322723    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.859619    0.726840   13.354578    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.412481    2.581342   14.183062    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.616211    0.361818   14.170511    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061057    2.182294   15.027045    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301111    0.004835   15.021620    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782944    1.833630   15.860982    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.611227    4.032294   15.816373    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509508    1.466131   16.617969    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306745    3.654582   16.591078    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.213861    1.104100   17.641278    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997099    3.301254   17.550477    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924302    0.706233   18.287960    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682162    2.915448   18.257038    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578345    0.386167   19.014306    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.300254    2.613223   19.001780    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.924335    4.333456    9.973017    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686637    6.585542   10.057010    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.332878    6.227439   10.836375    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.007176    5.812975   11.599536    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740703    5.504432   12.516537    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.508325    5.124708   13.355216    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179939    4.748240   14.180258    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.670038    6.593736   15.023673    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.852543    4.402470   15.026850    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398099    6.213449   15.814358    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.118052    5.894441   16.693221    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.807678    5.459130   17.502076    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.462509    5.141222   18.243108    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.073683    4.749910   18.934093    ( 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 04:21:05  -109.230247  -2.56
iter:   2 04:21:49  -112.144063  -2.50  -2.47
iter:   3 04:22:35  -109.069420  -2.89  -2.00
iter:   4 04:23:21  -108.964444  -3.65  -2.71
iter:   5 04:24:06  -108.960837c -4.30  -3.18
iter:   6 04:24:49  -108.959711c -4.80  -3.19
iter:   7 04:25:36  -108.956992c -4.82  -3.32
iter:   8 04:26:20  -108.955886c -5.17  -3.44
iter:   9 04:27:06  -108.956239c -5.51  -3.64
iter:  10 04:27:51  -108.955374c -5.74  -3.74
iter:  11 04:28:36  -108.955675c -5.89  -3.76
iter:  12 04:29:23  -108.955578c -6.06  -3.93
iter:  13 04:30:07  -108.955519c -6.30  -4.06c
iter:  14 04:30:53  -108.955508c -6.56  -4.19c
iter:  15 04:31:39  -108.955319c -6.68  -4.24c
iter:  16 04:32:24  -108.955385c -7.00  -4.24c
iter:  17 04:33:09  -108.955314c -7.01  -4.36c
iter:  18 04:33:54  -108.955314c -7.42c -4.46c

Converged after 18 iterations.

Dipole moment: (-0.973585, -4.088163, 0.572133) |e|*Ang

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

Kinetic:       -189.048655
Potential:      +27.891928
External:        +0.000000
XC:             +55.918346
Entropy (-ST):   -2.062314
Local:           -2.685775
--------------------------
Free energy:   -109.986471
Extrapolated:  -108.955314

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53819    1.36966
  0   283     -0.52595    1.31568
  0   284     -0.50352    1.21146
  0   285     -0.47552    1.07454

  1   282     -0.52555    1.31387
  1   283     -0.50917    1.23827
  1   284     -0.46998    1.04697
  1   285     -0.46176    1.00590


Fermi level: -0.46058

No gap

Forces in eV/Ang:
  0 Au    0.01864    0.00460   -0.01746
  1 Pd    0.00148    0.01246    0.00895
  2 Pd   -0.00287   -0.01698    0.01371
  3 Pd   -0.01639    0.01500    0.01451
  4 Pd    0.00414   -0.00249    0.01770
  5 Pd    0.01923   -0.01383    0.00456
  6 Pd   -0.00503   -0.01984    0.02999
  7 Pd    0.02392   -0.00454   -0.00926
  8 Au    0.00177    0.00798   -0.01108
  9 Au   -0.04072    0.00373    0.01549
 10 Pd   -0.01328    0.01621   -0.04702
 11 Au    0.02934    0.00230   -0.05818
 12 Pd    0.00382   -0.00718    0.01918
 13 Pd   -0.01372   -0.00009    0.00382
 14 Pd    0.03421   -0.04724   -0.00519
 15 Pd    0.01702   -0.01359   -0.01115
 16 Pd    0.01034   -0.00465   -0.02827
 17 Pd   -0.00824    0.02150    0.00516
 18 Au   -0.01720    0.02778    0.02686
 19 Pd   -0.01663    0.00462   -0.00495
 20 Pd    0.00425    0.01248    0.00098
 21 Pd   -0.02208   -0.00525   -0.01360
 22 Pd    0.02000   -0.00937    0.00529
 23 Pd   -0.00364    0.01159    0.01358
 24 Au   -0.01047    0.02713    0.01299
 25 Pd    0.01016    0.03102    0.03520
 26 Pd   -0.00528   -0.01011    0.00998
 27 Au    0.01654   -0.01271   -0.02179
 28 Pd   -0.00361    0.00047    0.02209
 29 Pd   -0.03520    0.00573   -0.02142
 30 Pd    0.00771    0.01532   -0.04631
 31 Pd    0.00007   -0.01382    0.03252
 32 Au    0.02191   -0.04502    0.02383
 33 Pd    0.02840   -0.00331   -0.03139
 34 Pd   -0.01410   -0.03027   -0.00672
 35 Pd   -0.03584    0.01739    0.00633
 36 Pd    0.00201   -0.00386   -0.04429
 37 Pd   -0.00293    0.02758    0.03976

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.361281    0.056795   10.059998    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.113327    2.201414   10.151506    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.612745    4.054268   10.860888    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802498    1.816781   10.868434    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.217145    3.638307   11.652886    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459400    1.478362   11.576989    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.929118    3.307220   12.528010    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.118807    1.125792   12.569041    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.713165    2.952886   13.320212    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.853371    0.728529   13.357862    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.410290    2.583911   14.174091    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.620579    0.362863   14.157732    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062962    2.179703   15.034756    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300617    0.003452   15.024661    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788678    1.826180   15.859436    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.613394    4.029568   15.814110    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512988    1.464437   16.611608    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307848    3.655427   16.587746    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.213921    1.108868   17.654915    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995413    3.301592   17.554794    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.925874    0.707065   18.291311    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677218    2.914306   18.255768    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580937    0.386420   19.013462    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.295022    2.617647   19.001948    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.925864    4.337102    9.971756    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687502    6.589766   10.062653    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.330681    6.228096   10.837103    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.008315    5.809479   11.590281    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736605    5.503901   12.518253    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502903    5.127881   13.351222    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.183402    4.751433   14.171526    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669075    6.590939   15.030642    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.856519    4.394571   15.032129    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.404320    6.212696   15.808113    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.120916    5.892067   16.693253    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.803477    5.460157   17.506258    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.460267    5.141831   18.235756    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.067763    4.754117   18.936580    ( 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 04:35:01  -109.031761  -3.04
iter:   2 04:35:46  -110.538102  -2.97  -2.72
iter:   3 04:36:32  -108.982430  -3.35  -2.13
iter:   4 04:37:16  -108.964905  -4.25  -3.09
iter:   5 04:38:01  -108.963990c -4.84  -3.45
iter:   6 04:38:47  -108.963242c -5.18  -3.47
iter:   7 04:39:33  -108.963036c -5.27  -3.68
iter:   8 04:40:20  -108.962893c -5.77  -3.83
iter:   9 04:41:06  -108.963276c -5.89  -3.97
iter:  10 04:41:53  -108.962690c -6.34  -3.93
iter:  11 04:42:40  -108.962858c -6.49  -4.12c
iter:  12 04:43:23  -108.962810c -6.70  -4.23c
iter:  13 04:44:09  -108.962694c -6.69  -4.27c
iter:  14 04:44:56  -108.962698c -7.13  -4.60c
iter:  15 04:45:41  -108.962672c -7.46c -4.67c

Converged after 15 iterations.

Dipole moment: (-0.724635, -4.073187, 0.568769) |e|*Ang

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

Kinetic:       -189.235247
Potential:      +28.044220
External:        +0.000000
XC:             +55.947142
Entropy (-ST):   -2.060050
Local:           -2.688762
--------------------------
Free energy:   -109.992697
Extrapolated:  -108.962672

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53950    1.37090
  0   283     -0.52790    1.31986
  0   284     -0.50513    1.21425
  0   285     -0.47687    1.07616

  1   282     -0.52712    1.31634
  1   283     -0.50992    1.23700
  1   284     -0.47080    1.04597
  1   285     -0.46216    1.00278


Fermi level: -0.46160

No gap

Forces in eV/Ang:
  0 Au    0.00607    0.00989   -0.01963
  1 Pd   -0.00315    0.02312    0.00382
  2 Pd   -0.00385   -0.00475    0.00304
  3 Pd   -0.00378    0.01623    0.01125
  4 Pd    0.00539    0.00022    0.00426
  5 Pd    0.01528   -0.00287   -0.00995
  6 Pd   -0.00465   -0.00421    0.01018
  7 Pd    0.00350    0.00040   -0.00441
  8 Au    0.00051   -0.00529   -0.00297
  9 Au   -0.00337   -0.00761    0.02766
 10 Pd    0.02524    0.01660   -0.01031
 11 Au    0.00641   -0.00665   -0.02210
 12 Pd   -0.02684   -0.00393    0.01380
 13 Pd    0.01504   -0.00669    0.00354
 14 Pd    0.01992   -0.03553    0.00064
 15 Pd    0.01186   -0.00474   -0.00559
 16 Pd    0.01154    0.00516   -0.00253
 17 Pd   -0.00247    0.01475    0.00179
 18 Au   -0.02737    0.00784    0.00527
 19 Pd   -0.01350    0.00108    0.00138
 20 Pd    0.00374    0.00421   -0.00311
 21 Pd   -0.00162   -0.00223   -0.01623
 22 Pd    0.01203   -0.00111   -0.01266
 23 Pd   -0.00997    0.00939    0.00122
 24 Au   -0.00776    0.00960    0.01352
 25 Pd    0.00904    0.00829    0.02509
 26 Pd   -0.00777   -0.01179    0.00348
 27 Au    0.01448   -0.01723   -0.01765
 28 Pd   -0.00775   -0.00290    0.02906
 29 Pd   -0.00851    0.01220   -0.00389
 30 Pd    0.00090   -0.00862   -0.01192
 31 Pd   -0.00767   -0.00924    0.02705
 32 Au   -0.00129   -0.01083    0.01141
 33 Pd    0.01482    0.00199   -0.02760
 34 Pd   -0.01495   -0.01694   -0.00386
 35 Pd   -0.01823    0.01216    0.00890
 36 Pd   -0.00192   -0.00091   -0.03515
 37 Pd    0.00192    0.01776    0.01995

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.367457    0.057749   10.057736    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116573    2.204037   10.155404    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.610837    4.052732   10.861281    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800448    1.818538   10.870618    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.215804    3.637167   11.653770    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460242    1.475209   11.573825    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.928562    3.306161   12.533036    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.118816    1.124087   12.571195    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.712246    2.953758   13.318064    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.848027    0.729974   13.360670    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.408417    2.586109   14.166418    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.624314    0.363757   14.146803    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064592    2.177487   15.041351    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300194    0.002269   15.027261    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793583    1.819809   15.858114    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.615247    4.027237   15.812174    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515964    1.462988   16.606167    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308790    3.656149   16.584895    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.213973    1.112946   17.666579    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993972    3.301881   17.558486    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.927218    0.707776   18.294177    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672990    2.913330   18.254682    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583154    0.386637   19.012740    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.290547    2.621431   19.002091    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.927171    4.340221    9.970678    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688242    6.593379   10.067479    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.328801    6.228657   10.837727    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.009290    5.806488   11.582365    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.733100    5.503446   12.519721    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.498265    5.130595   13.347806    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186363    4.754163   14.164058    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668252    6.588547   15.036601    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.859920    4.387816   15.036645    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.409640    6.212053   15.802773    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.123365    5.890037   16.693281    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.799884    5.461036   17.509835    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458349    5.142352   18.229467    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.062700    4.757715   18.938708    ( 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 04:46:47  -109.052806  -3.17
iter:   2 04:47:33  -110.962064  -2.86  -2.67
iter:   3 04:48:18  -108.996539  -3.26  -2.08
iter:   4 04:49:06  -108.967771  -4.16  -3.01
iter:   5 04:49:52  -108.966267c -4.82  -3.48
iter:   6 04:50:38  -108.965801c -5.35  -3.54
iter:   7 04:51:25  -108.965538c -5.34  -3.72
iter:   8 04:52:11  -108.965399c -5.85  -3.89
iter:   9 04:52:56  -108.965710c -6.09  -4.03c
iter:  10 04:53:43  -108.965261c -6.45  -4.00
iter:  11 04:54:28  -108.965380c -6.54  -4.19c
iter:  12 04:55:13  -108.965347c -6.78  -4.30c
iter:  13 04:55:59  -108.965250c -6.84  -4.34c
iter:  14 04:56:45  -108.965256c -7.26  -4.66c
iter:  15 04:57:31  -108.965227c -7.57c -4.73c

Converged after 15 iterations.

Dipole moment: (-0.514771, -4.062672, 0.566756) |e|*Ang

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

Kinetic:       -189.300100
Potential:      +28.092051
External:        +0.000000
XC:             +55.961561
Entropy (-ST):   -2.057975
Local:           -2.689752
--------------------------
Free energy:   -109.994215
Extrapolated:  -108.965227

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54073    1.37236
  0   283     -0.52948    1.32292
  0   284     -0.50652    1.21665
  0   285     -0.47798    1.07727

  1   282     -0.52855    1.31877
  1   283     -0.51054    1.23572
  1   284     -0.47161    1.04555
  1   285     -0.46245    0.99976


Fermi level: -0.46250

No gap

Forces in eV/Ang:
  0 Au   -0.00513    0.01828   -0.02567
  1 Pd   -0.01675    0.02540   -0.00502
  2 Pd    0.00436    0.00343   -0.00552
  3 Pd    0.01047    0.01244    0.00660
  4 Pd    0.00669    0.00466   -0.01061
  5 Pd    0.01281    0.00853   -0.02148
  6 Pd   -0.00590    0.00514   -0.00679
  7 Pd   -0.01050    0.00727   -0.00682
  8 Au    0.00110   -0.01806    0.00513
  9 Au    0.02812   -0.01800    0.03851
 10 Pd    0.05306    0.01492    0.02387
 11 Au   -0.00972   -0.01466    0.00971
 12 Pd   -0.05268    0.00073    0.00366
 13 Pd    0.03192   -0.00861   -0.00041
 14 Pd    0.00738   -0.02478    0.00793
 15 Pd    0.00904    0.00297   -0.00009
 16 Pd    0.01043    0.01432    0.01926
 17 Pd   -0.00102    0.01234    0.00464
 18 Au   -0.03604   -0.01042   -0.01405
 19 Pd   -0.01169   -0.00139    0.00085
 20 Pd    0.00182   -0.00208   -0.01529
 21 Pd    0.01948   -0.00141   -0.02404
 22 Pd    0.00634    0.00314   -0.03022
 23 Pd   -0.01191    0.00652   -0.01098
 24 Au   -0.00512   -0.00456    0.01394
 25 Pd    0.01069   -0.00816    0.01210
 26 Pd   -0.00686   -0.01728   -0.00396
 27 Au    0.00839   -0.01899   -0.01192
 28 Pd   -0.00562   -0.00406    0.03875
 29 Pd    0.01539    0.01420    0.01240
 30 Pd   -0.01026   -0.02501    0.02049
 31 Pd   -0.01123   -0.00516    0.02097
 32 Au   -0.02113    0.01748    0.00304
 33 Pd    0.00261    0.00576   -0.02195
 34 Pd   -0.02284   -0.00819   -0.00383
 35 Pd   -0.00419    0.01037    0.00401
 36 Pd   -0.00079   -0.00017   -0.02886
 37 Pd    0.00986    0.00767    0.00484

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.368049    0.059441   10.054770    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115576    2.206950   10.155402    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.610667    4.052636   10.860999    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801035    1.820122   10.871704    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.216373    3.637573   11.653101    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461537    1.475285   11.571633    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.928023    3.306373   12.533465    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.118214    1.124225   12.570984    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.712298    2.952474   13.318150    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.849288    0.728491   13.364751    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.412603    2.587786   14.167055    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.624522    0.362479   14.145456    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060175    2.177057   15.042985    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302822    0.001141   15.027694    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795277    1.816311   15.858460    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.616283    4.026955   15.811578    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517530    1.463945   16.606650    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308803    3.657325   16.584729    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.210513    1.112690   17.666982    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992605    3.301740   17.558960    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.927535    0.707853   18.293327    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673879    2.913080   18.252267    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584186    0.386979   19.010097    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.288774    2.622674   19.001490    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.926866    4.340647    9.972050    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689286    6.593369   10.069703    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.328052    6.227174   10.837630    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.010267    5.804297   11.580146    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.732134    5.502979   12.523668    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.498449    5.132347   13.348198    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186128    4.752712   14.164295    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.666917    6.587538   15.039602    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.858737    4.388101   15.037790    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.410984    6.212565   15.799510    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.121824    5.888883   16.692485    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.798597    5.462304   17.510745    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.457854    5.142449   18.225655    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.062924    4.759193   18.940315    ( 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 04:58:42  -109.028793  -3.74
iter:   2 04:59:25  -110.243541  -3.14  -2.81
iter:   3 05:00:12  -108.967932  -3.49  -2.14
iter:   4 05:00:58  -108.968739  -4.62  -3.64
iter:   5 05:01:45  -108.967473c -5.57  -3.65
iter:   6 05:02:30  -108.967372c -5.88  -3.81
iter:   7 05:03:15  -108.967226c -5.95  -3.97
iter:   8 05:04:02  -108.967130c -6.34  -4.13c
iter:   9 05:04:46  -108.967167c -6.76  -4.25c
iter:  10 05:05:32  -108.967089c -6.68  -4.37c
iter:  11 05:06:19  -108.967205c -7.23  -4.35c
iter:  12 05:07:03  -108.967113c -7.46c -4.54c

Converged after 12 iterations.

Dipole moment: (-0.496179, -4.122689, 0.574943) |e|*Ang

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

Kinetic:       -189.032222
Potential:      +27.862940
External:        +0.000000
XC:             +55.936791
Entropy (-ST):   -2.057864
Local:           -2.705691
--------------------------
Free energy:   -109.996044
Extrapolated:  -108.967113

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54042    1.37297
  0   283     -0.52932    1.32424
  0   284     -0.50581    1.21541
  0   285     -0.47761    1.07770

  1   282     -0.52825    1.31943
  1   283     -0.51006    1.23555
  1   284     -0.47101    1.04481
  1   285     -0.46148    0.99719


Fermi level: -0.46204

No gap

Forces in eV/Ang:
  0 Au    0.00240    0.01073   -0.01503
  1 Pd   -0.00502    0.00447   -0.00347
  2 Pd    0.00177    0.00390   -0.00165
  3 Pd   -0.00339   -0.00442    0.00374
  4 Pd   -0.00625    0.00194   -0.00376
  5 Pd    0.00899   -0.00036   -0.00712
  6 Pd    0.00435   -0.01327    0.00729
  7 Pd    0.00120   -0.00728   -0.00940
  8 Au    0.01282   -0.00825    0.01527
  9 Au    0.00043    0.00011    0.01449
 10 Pd    0.00209   -0.00563    0.00926
 11 Au    0.02987   -0.00094    0.00783
 12 Pd    0.00021   -0.00423    0.00289
 13 Pd   -0.00491   -0.00144   -0.00671
 14 Pd   -0.00983    0.01008    0.00601
 15 Pd   -0.00673   -0.00090   -0.00908
 16 Pd    0.00448    0.00437   -0.00949
 17 Pd    0.00069    0.01133    0.02052
 18 Au   -0.01069   -0.00796   -0.00887
 19 Pd   -0.00295   -0.01284   -0.00072
 20 Pd   -0.00964    0.00354   -0.01034
 21 Pd    0.00297    0.00311   -0.01767
 22 Pd   -0.00311   -0.00052   -0.01736
 23 Pd   -0.00465    0.01260   -0.00059
 24 Au    0.00367    0.00358    0.00295
 25 Pd   -0.00549    0.00589    0.00896
 26 Pd    0.00092   -0.00140   -0.00855
 27 Au    0.00313    0.00714   -0.00805
 28 Pd    0.00292   -0.00197    0.01620
 29 Pd    0.00665   -0.01647    0.00602
 30 Pd    0.00077   -0.00336    0.00738
 31 Pd   -0.00556    0.00101    0.01954
 32 Au   -0.00953   -0.01284    0.00962
 33 Pd   -0.00060    0.00487   -0.00219
 34 Pd   -0.01464   -0.00473   -0.00178
 35 Pd   -0.00197    0.00109    0.00445
 36 Pd    0.00565    0.00557   -0.01222
 37 Pd    0.00173    0.00452   -0.00003

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    30.340    30.340   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    124.837   124.837   1.6% ||
Hamiltonian:                                22.486     0.110   0.0% |
 Atomic:                                     7.938     6.670   0.1% |
  XC Correction:                             1.268     1.268   0.0% |
 Calculate atomic Hamiltonians:              8.826     8.826   0.1% |
 Communicate:                                0.042     0.042   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.070     0.070   0.0% |
 XC 3D grid:                                 5.499     5.499   0.1% |
LCAO initialization:                        62.540     0.388   0.0% |
 LCAO eigensolver:                           5.459     0.002   0.0% |
  Calculate projections:                     0.033     0.033   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.721     0.721   0.0% |
  Orbital Layouts:                           0.330     0.330   0.0% |
  Potential matrix:                          4.312     4.312   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              55.520    55.520   0.7% |
 Set positions (LCAO WFS):                   1.173     0.302   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.588     0.588   0.0% |
  ST tci:                                    0.216     0.216   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.665     0.665   0.0% |
Redistribute:                                0.068     0.068   0.0% |
SCF-cycle:                                7647.684   291.516   3.7% ||
 Davidson:                                6289.286  1128.932  14.2% |-----|
  Apply H:                                 710.285   691.952   8.7% |--|
   HMM T:                                   18.333    18.333   0.2% |
  Subspace diag:                          1120.016     0.057   0.0% |
   calc_h_matrix:                          858.704   155.928   2.0% ||
    Apply H:                               702.776   683.613   8.6% |--|
     HMM T:                                 19.164    19.164   0.2% |
   diagonalize:                             17.660    17.660   0.2% |
   rotate_psi:                             243.595   243.595   3.1% ||
  calc. matrices:                         2310.841   911.802  11.5% |----|
   Apply H:                               1399.039  1363.102  17.2% |------|
    HMM T:                                  35.937    35.937   0.5% |
  diagonalize:                             603.665   603.665   7.6% |--|
  rotate_psi:                              415.547   415.547   5.2% |-|
 Density:                                  626.410     0.012   0.0% |
  Atomic density matrices:                   2.091     2.091   0.0% |
  Mix:                                     240.698   240.698   3.0% ||
  Multipole moments:                         0.139     0.139   0.0% |
  Pseudo density:                          383.471   383.461   4.8% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              418.744     2.509   0.0% |
  Atomic:                                  116.705    89.018   1.1% |
   XC Correction:                           27.687    27.687   0.3% |
  Calculate atomic Hamiltonians:           183.333   183.333   2.3% ||
  Communicate:                               1.698     1.698   0.0% |
  Poisson:                                   1.534     1.534   0.0% |
  XC 3D grid:                              112.964   112.964   1.4% ||
 Orthonormalize:                            21.727     0.004   0.0% |
  calc_s_matrix:                             3.078     3.078   0.0% |
  inverse-cholesky:                          0.486     0.486   0.0% |
  projections:                              12.692    12.692   0.2% |
  rotate_psi_s:                              5.467     5.467   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      41.907    41.907   0.5% |
-------------------------------------------------------------------
Total:                                              7930.529 100.0%

Memory usage: 898.64 MiB
Date: Mon Mar 27 05:07:19 2023
