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

User:   lacmarco@node028.cluster
Date:   Fri Mar 24 23:58:56 2023
Arch:   x86_64
Pid:    66617
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: 172.50 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 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 Au     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 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 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 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 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 00:00:21  -140.441615
iter:   2 00:00:57  -132.522675  -1.33  -1.21
iter:   3 00:01:30  -147.794310  -1.38  -1.26
iter:   4 00:02:05  -124.581856  -1.43  -1.20
iter:   5 00:02:44  -116.526068  -0.65  -1.34
iter:   6 00:03:16  -112.578249  -1.83  -1.72
iter:   7 00:03:53  -110.938423  -2.21  -1.80
iter:   8 00:04:29  -111.816312  -1.86  -1.84
iter:   9 00:05:03  -109.343369  -2.46  -1.89
iter:  10 00:05:48  -108.865278  -2.66  -2.02
iter:  11 00:06:30  -108.803870  -2.66  -2.08
iter:  12 00:07:14  -108.619368c -3.17  -2.19
iter:  13 00:07:59  -108.601680c -3.24  -2.29
iter:  14 00:08:47  -108.636853c -2.94  -2.40
iter:  15 00:09:27  -108.460666c -3.63  -2.46
iter:  16 00:10:14  -108.431407c -3.89  -2.68
iter:  17 00:10:51  -108.424902c -4.26  -2.89
iter:  18 00:11:29  -108.422340c -3.97  -2.93
iter:  19 00:12:08  -108.419535c -4.63  -3.02
iter:  20 00:12:58  -108.421578c -4.95  -3.10
iter:  21 00:13:34  -108.431951c -4.72  -3.14
iter:  22 00:14:22  -108.419668c -5.06  -3.02
iter:  23 00:15:02  -108.419562c -5.47  -3.34
iter:  24 00:15:48  -108.419549c -5.54  -3.40
iter:  25 00:16:27  -108.419468c -5.48  -3.48
iter:  26 00:17:08  -108.419195c -5.57  -3.59
iter:  27 00:17:44  -108.419935c -5.87  -3.69
iter:  28 00:18:24  -108.418946c -6.18  -3.58
iter:  29 00:19:16  -108.418912c -6.05  -3.74
iter:  30 00:19:52  -108.418878c -6.14  -3.85
iter:  31 00:20:32  -108.418958c -6.51  -3.90
iter:  32 00:21:32  -108.419026c -6.48  -3.97
iter:  33 00:22:44  -108.419076c -6.62  -4.07c
iter:  34 00:23:34  -108.419398c -6.74  -4.16c
iter:  35 00:24:18  -108.419093c -7.10  -3.97
iter:  36 00:24:59  -108.419080c -6.94  -4.30c
iter:  37 00:25:35  -108.419070c -7.17  -4.49c
iter:  38 00:26:12  -108.419047c -7.89c -4.69c

Converged after 38 iterations.

Dipole moment: (1.612683, -0.297343, 0.122375) |e|*Ang

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

Kinetic:       -176.522465
Potential:      +17.985114
External:        +0.000000
XC:             +53.880592
Entropy (-ST):   -2.095737
Local:           -2.714420
--------------------------
Free energy:   -109.466915
Extrapolated:  -108.419047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52541    1.47445
  0   283     -0.48978    1.32537
  0   284     -0.45866    1.18006
  0   285     -0.43454    1.06138

  1   282     -0.49706    1.35752
  1   283     -0.46326    1.20225
  1   284     -0.44440    1.11031
  1   285     -0.41872    0.98238


Fermi level: -0.42225

No gap

Forces in eV/Ang:
  0 Au   -0.10681    0.06412    0.09753
  1 Pd    0.04910    0.10927    0.22245
  2 Pd    0.13100    0.00292   -0.02342
  3 Pd    0.09433    0.05087   -0.15338
  4 Pd   -0.12832    0.09569   -0.39616
  5 Pd   -0.03073   -0.03479   -0.56285
  6 Au   -0.33589   -0.00966   -0.38555
  7 Pd   -0.11818    0.05216    0.09579
  8 Au    0.10339    0.07611   -0.23753
  9 Pd   -0.12301   -0.23021    0.22192
 10 Au    0.34724    0.15580    0.10852
 11 Au   -0.05729   -0.43835    0.08657
 12 Pd    0.02121   -0.16894   -0.01862
 13 Pd    0.10065   -0.10099   -0.04813
 14 Pd   -0.11727   -0.12700    0.35657
 15 Pd    0.09986    0.16134    0.26811
 16 Pd   -0.06145    0.01737    0.32586
 17 Pd    0.05396    0.19110    0.19891
 18 Au    0.05342    0.01824    0.63309
 19 Pd    0.07222    0.06207    0.33150
 20 Pd    0.14654   -0.08224   -0.03331
 21 Pd    0.04447   -0.09932   -0.11676
 22 Pd   -0.03002   -0.01977   -0.29126
 23 Pd   -0.19380    0.10504   -0.35190
 24 Pd   -0.03757   -0.14949    0.12394
 25 Au    0.35670   -0.16015   -0.34200
 26 Pd   -0.01560   -0.10659   -0.06685
 27 Pd   -0.19078   -0.09838   -0.30845
 28 Pd    0.02969    0.25218    0.00353
 29 Pd    0.01211    0.17121    0.00531
 30 Pd   -0.09502    0.09126    0.08179
 31 Pd    0.19194    0.08426   -0.11180
 32 Au   -0.07598    0.22029    0.34527
 33 Pd   -0.04728   -0.02672    0.14052
 34 Pd   -0.07050    0.02359    0.37470
 35 Pd    0.13958   -0.10476    0.14119
 36 Pd    0.03958    0.00047   -0.11781
 37 Pd   -0.25241   -0.05000   -0.59833

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

Positions:
   0 Au     6.268968    0.006412   10.078767    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079391    2.209139   10.091259    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600500    4.030348   10.885897    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802000    1.836931   10.872901    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266817    3.673256   11.667848    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481743    1.461996   11.651179    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.938308    3.296352   12.488135    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165247    1.104322   12.536269    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.700322    2.938560   13.322162    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882850    0.709716   13.368107    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.416957    2.580160   14.175992    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.581671    0.322534   14.173797    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076602    2.181318   14.982504    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289714   -0.010099   14.979552    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780841    1.819144   15.839248    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597386    4.046189   15.830402    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.478672    1.467211   16.655402    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285045    3.682797   16.642707    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.182407    1.100930   17.505350    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979120    3.303525   17.475191    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909805    0.724514   18.257935    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694431    2.921017   18.249590    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584398    0.364392   19.051365    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362852    2.575085   19.045302    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865557    4.381475   10.081408    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.699817    6.578621   10.034814    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.380672    6.217609   10.881554    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.055404    5.852060   11.676620    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769700    5.520748   12.527042    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.486027    5.146282   13.346446    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.167563    4.771919   14.173319    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.683341    6.603062   14.973186    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.861716    4.418453   15.018892    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.377505    6.225596   15.817643    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.067431    5.864258   16.660286    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.780688    5.485054   17.456160    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488775    5.129209   18.249486    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.151824    4.757793   19.020659    ( 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 00:27:33  -123.088082  -1.38
iter:   2 00:28:17  -186.083508  -0.75  -1.63
iter:   3 00:29:06  -115.674272  -1.39  -1.26
iter:   4 00:29:56  -110.266553  -2.02  -1.91
iter:   5 00:30:48  -109.225711  -2.61  -2.23
iter:   6 00:31:37  -109.116579  -3.35  -2.34
iter:   7 00:32:17  -108.914736  -2.65  -2.40
iter:   8 00:33:00  -108.722103  -3.67  -2.45
iter:   9 00:33:50  -108.682818c -3.64  -2.68
iter:  10 00:34:33  -108.675194c -3.79  -2.86
iter:  11 00:35:15  -108.676219c -4.26  -2.98
iter:  12 00:36:08  -108.673062c -4.75  -3.02
iter:  13 00:36:47  -108.672799c -4.74  -3.09
iter:  14 00:37:29  -108.667237c -4.65  -3.11
iter:  15 00:38:11  -108.666160c -5.26  -3.33
iter:  16 00:39:02  -108.665700c -5.38  -3.48
iter:  17 00:39:52  -108.665226c -5.09  -3.58
iter:  18 00:40:46  -108.665256c -5.83  -3.86
iter:  19 00:41:23  -108.665649c -6.00  -3.90
iter:  20 00:42:01  -108.665317c -6.37  -3.79
iter:  21 00:42:46  -108.665232c -6.27  -4.04c
iter:  22 00:43:20  -108.665310c -6.79  -4.14c
iter:  23 00:44:10  -108.665227c -6.85  -4.18c
iter:  24 00:44:44  -108.665206c -6.87  -4.26c
iter:  25 00:45:34  -108.665209c -6.94  -4.35c
iter:  26 00:46:41  -108.665251c -7.30  -4.39c
iter:  27 00:47:31  -108.665244c -7.39  -4.43c
iter:  28 00:48:13  -108.665244c -7.56c -4.56c

Converged after 28 iterations.

Dipole moment: (-0.916498, -0.287038, 0.123331) |e|*Ang

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

Kinetic:       -180.690727
Potential:      +21.360136
External:        +0.000000
XC:             +54.453488
Entropy (-ST):   -2.092610
Local:           -2.741836
--------------------------
Free energy:   -109.711549
Extrapolated:  -108.665244

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53272    1.47127
  0   283     -0.49363    1.30610
  0   284     -0.46873    1.18942
  0   285     -0.43720    1.03409

  1   282     -0.50466    1.35521
  1   283     -0.46621    1.17724
  1   284     -0.44721    1.08393
  1   285     -0.42724    0.98430


Fermi level: -0.43038

No gap

Forces in eV/Ang:
  0 Au    0.09167    0.01866    0.04946
  1 Pd   -0.01325   -0.06389    0.01937
  2 Pd    0.05119    0.01607   -0.06603
  3 Pd    0.04574   -0.02478   -0.04810
  4 Pd   -0.17852    0.02606   -0.23113
  5 Pd   -0.07217    0.00767   -0.17564
  6 Au    0.01776    0.05515    0.20343
  7 Pd   -0.07934   -0.06143   -0.04869
  8 Au   -0.01871   -0.06999    0.10953
  9 Pd    0.01498    0.10048   -0.03649
 10 Au   -0.11689   -0.03785    0.02673
 11 Au    0.11119    0.21540   -0.02279
 12 Pd    0.08794    0.01082    0.12178
 13 Pd   -0.02456    0.01666    0.11320
 14 Pd    0.02994    0.08269   -0.02354
 15 Pd    0.00596   -0.04026   -0.06070
 16 Pd    0.07658   -0.02816   -0.12236
 17 Pd    0.10532   -0.05796   -0.07627
 18 Au    0.08477   -0.03728    0.30105
 19 Pd    0.04214   -0.02138    0.21504
 20 Pd    0.01649   -0.06499    0.07287
 21 Pd   -0.04378   -0.01269    0.02173
 22 Pd   -0.04264    0.01684   -0.05396
 23 Pd   -0.16017    0.08908   -0.08447
 24 Pd    0.06938    0.02026    0.01698
 25 Au    0.08995   -0.04945   -0.21497
 26 Pd   -0.00170    0.01341   -0.09586
 27 Pd   -0.11619   -0.01758   -0.16602
 28 Pd   -0.08138    0.00029   -0.02783
 29 Pd   -0.04242   -0.10519    0.02900
 30 Pd    0.09732   -0.03349    0.05482
 31 Pd   -0.02721    0.00656    0.10138
 32 Au   -0.00517   -0.08776   -0.00890
 33 Pd    0.01821   -0.02840    0.02261
 34 Pd    0.10439    0.11503    0.12887
 35 Pd    0.09344   -0.00110    0.14820
 36 Pd   -0.06625    0.05321    0.04193
 37 Pd   -0.16283   -0.02021   -0.21200

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                   
                   PAu    Pd       Pd          
              Au    Pd      Pd                 
              Au      Pd     Au                
        Pd      Pd     Pd             Au       
                 Pd             Pd             
           Pd                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.276636    0.010222   10.086969    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079165    2.204708   10.099298    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.609776    4.032259   10.877744    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809694    1.835434   10.863391    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243074    3.678738   11.631081    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472698    1.461960   11.616380    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.931536    3.302396   12.501261    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153094    1.098674   12.533219    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.700894    2.932563   13.328444    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881337    0.715157   13.369754    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.412708    2.579920   14.181886    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.592865    0.335643   14.173463    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087198    2.178127   14.995920    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289547   -0.010843   14.991216    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781187    1.825258   15.845901    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600684    4.045819   15.830496    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485805    1.464451   16.649968    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298483    3.681185   16.639210    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.193485    1.097150   17.556308    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985824    3.302709   17.508427    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915527    0.714940   18.265383    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690598    2.916966   18.249012    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578743    0.365796   19.037574    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339488    2.588007   19.026439    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872493    4.379871   10.086593    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.719431    6.568779   10.001312    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.380069    6.216347   10.868858    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.037140    5.847476   11.649585    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.761186    5.527388   12.523957    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.481501    5.138758   13.349897    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176186    4.770485   14.181721    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.685262    6.606018   14.981831    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.859136    4.414204   15.026921    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378345    6.221653   15.823906    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.077502    5.878010   16.684816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.795013    5.482184   17.476780    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482248    5.135297   18.251187    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.126621    4.754175   18.980780    ( 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 00:49:11  -113.296899  -1.87
iter:   2 00:49:49  -143.318762  -1.28  -1.88
iter:   3 00:50:28  -111.640034  -1.86  -1.47
iter:   4 00:51:07  -109.126334  -2.43  -2.11
iter:   5 00:51:50  -108.869436  -3.20  -2.50
iter:   6 00:52:32  -108.922214c -3.52  -2.65
iter:   7 00:53:14  -108.771614c -3.79  -2.60
iter:   8 00:53:58  -108.769438c -4.42  -2.96
iter:   9 00:54:47  -108.763941c -4.30  -2.97
iter:  10 00:55:32  -108.758730c -4.66  -3.10
iter:  11 00:56:11  -108.756860c -4.94  -3.23
iter:  12 00:56:54  -108.757298c -5.06  -3.34
iter:  13 00:57:24  -108.756795c -5.18  -3.35
iter:  14 00:57:56  -108.755114c -5.37  -3.47
iter:  15 00:58:26  -108.754940c -5.78  -3.58
iter:  16 00:58:56  -108.754606c -5.85  -3.73
iter:  17 00:59:48  -108.754644c -5.91  -3.90
iter:  18 01:00:32  -108.754492c -6.23  -3.97
iter:  19 01:01:24  -108.754472c -6.23  -4.02c
iter:  20 01:02:09  -108.754328c -6.56  -3.91
iter:  21 01:02:50  -108.754266c -6.92  -4.21c
iter:  22 01:03:36  -108.754293c -6.76  -4.30c
iter:  23 01:04:21  -108.754322c -7.16  -4.43c
iter:  24 01:05:17  -108.754342c -7.21  -4.61c
iter:  25 01:06:01  -108.754358c -7.46c -4.85c

Converged after 25 iterations.

Dipole moment: (-1.760915, -0.663615, 0.165557) |e|*Ang

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

Kinetic:       -184.676306
Potential:      +24.659296
External:        +0.000000
XC:             +55.015657
Entropy (-ST):   -2.079516
Local:           -2.713247
--------------------------
Free energy:   -109.794116
Extrapolated:  -108.754358

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53923    1.46333
  0   283     -0.49816    1.28782
  0   284     -0.47904    1.19796
  0   285     -0.44299    1.02036

  1   282     -0.51709    1.37211
  1   283     -0.47178    1.16283
  1   284     -0.45070    1.05882
  1   285     -0.43429    0.97687


Fermi level: -0.43892

No gap

Forces in eV/Ang:
  0 Au    0.11630   -0.01283   -0.04323
  1 Pd    0.02623   -0.03286    0.04082
  2 Pd   -0.05261    0.01107   -0.03098
  3 Pd   -0.02433    0.00976    0.00810
  4 Pd   -0.03762   -0.04580   -0.06417
  5 Pd   -0.05354    0.02728   -0.06301
  6 Au   -0.01991    0.01166    0.08692
  7 Pd   -0.02937    0.00365    0.00567
  8 Au   -0.04564   -0.00283   -0.01055
  9 Pd    0.00968    0.01539   -0.08268
 10 Au    0.02499   -0.00912   -0.08880
 11 Au    0.01217    0.02258   -0.06364
 12 Pd   -0.02303   -0.02525    0.12473
 13 Pd    0.02182    0.02132    0.09896
 14 Pd    0.04085    0.01673   -0.00749
 15 Pd   -0.00622   -0.02972   -0.01802
 16 Pd    0.07546   -0.02052   -0.09306
 17 Pd    0.05889   -0.10540   -0.14394
 18 Au    0.04958    0.00946    0.16062
 19 Pd    0.04192   -0.01914    0.11057
 20 Pd    0.00339   -0.01494    0.07210
 21 Pd   -0.04456    0.00084    0.02162
 22 Pd   -0.03033    0.04815    0.00833
 23 Pd   -0.11785    0.05644   -0.01904
 24 Pd    0.05829    0.01033    0.02578
 25 Au    0.01302   -0.00732   -0.08893
 26 Pd   -0.01881    0.05838   -0.02917
 27 Pd   -0.08430   -0.03028   -0.03191
 28 Pd   -0.02583   -0.01090   -0.03079
 29 Pd    0.02592    0.01750   -0.01027
 30 Pd    0.00166    0.01498   -0.01763
 31 Pd   -0.05489   -0.02573    0.08231
 32 Au    0.03539   -0.01186    0.07443
 33 Pd    0.05074   -0.01809   -0.07287
 34 Pd    0.15627    0.06797    0.00371
 35 Pd    0.02534   -0.02320    0.07800
 36 Pd   -0.07447    0.02015    0.02288
 37 Pd   -0.10600    0.00459    0.01559

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                   
                   PAu    Pd       Pd          
              Au    Pd      Pd                 
              Au      Pd     Au                
        Pd      Pd     Pd             Au       
                 Pd             Pd             
           Pd                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.296917    0.010796   10.085105    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083986    2.199178   10.112641    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.607385    4.034899   10.868905    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810577    1.837102   10.858245    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.224820    3.675255   11.598910    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459764    1.465774   11.582751    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.920379    3.306740   12.515053    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141349    1.097580   12.534232    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695415    2.930643   13.325935    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880378    0.716528   13.360613    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.420051    2.580698   14.171917    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.598817    0.338376   14.164468    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088454    2.170179   15.021370    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294462   -0.009280   15.011351    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786094    1.828683   15.852948    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602624    4.043337   15.831681    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500022    1.460238   16.637649    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314530    3.666541   16.617716    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.207013    1.097288   17.613586    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996509    3.300233   17.545491    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920754    0.707158   18.279621    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682490    2.913849   18.250458    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570996    0.373789   19.028534    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.307623    2.604204   19.009919    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884245    4.378580   10.094818    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.735389    6.560928    9.967425    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376573    6.223510   10.857680    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012889    5.839178   11.628108    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.753807    5.532320   12.517757    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483847    5.140841   13.349839    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178778    4.773619   14.183791    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.680223    6.604464   14.997043    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.862517    4.413767   15.047461    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386093    6.216652   15.817117    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.105748    5.895185   16.701699    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.807380    5.475664   17.500307    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468126    5.141167   18.253808    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.094965    4.752584   18.956943    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:07:13  -110.686396  -1.87
iter:   2 01:08:09  -118.378851  -1.82  -2.06
iter:   3 01:09:00  -109.845490  -2.21  -1.78
iter:   4 01:09:42  -108.894637  -2.95  -2.24
iter:   5 01:10:17  -108.876275  -3.38  -2.71
iter:   6 01:10:49  -108.828181c -3.97  -2.68
iter:   7 01:11:20  -108.817469c -4.41  -2.95
iter:   8 01:11:52  -108.811028c -4.22  -3.06
iter:   9 01:12:27  -108.809018c -4.69  -3.23
iter:  10 01:13:02  -108.810626c -4.83  -3.37
iter:  11 01:13:39  -108.811870c -5.02  -3.34
iter:  12 01:14:15  -108.807462c -4.99  -3.30
iter:  13 01:14:51  -108.807460c -5.56  -3.62
iter:  14 01:15:31  -108.807087c -5.82  -3.75
iter:  15 01:16:07  -108.807064c -5.72  -3.81
iter:  16 01:16:43  -108.807016c -6.06  -4.00
iter:  17 01:17:21  -108.806956c -6.69  -4.04c
iter:  18 01:17:56  -108.806932c -6.57  -4.07c
iter:  19 01:18:31  -108.806843c -6.53  -4.18c
iter:  20 01:19:10  -108.806906c -7.12  -4.32c
iter:  21 01:19:48  -108.806872c -6.93  -4.38c
iter:  22 01:20:18  -108.806915c -7.25  -4.45c
iter:  23 01:20:51  -108.806970c -7.21  -4.56c
iter:  24 01:21:26  -108.806929c -7.44c -4.47c

Converged after 24 iterations.

Dipole moment: (-2.036038, -0.773536, 0.175506) |e|*Ang

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

Kinetic:       -187.953195
Potential:      +27.319445
External:        +0.000000
XC:             +55.572259
Entropy (-ST):   -2.062596
Local:           -2.714140
--------------------------
Free energy:   -109.838227
Extrapolated:  -108.806929

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55028    1.46186
  0   283     -0.50641    1.27316
  0   284     -0.49207    1.20561
  0   285     -0.45430    1.01974

  1   282     -0.53148    1.38475
  1   283     -0.48079    1.15104
  1   284     -0.45632    1.02986
  1   285     -0.44177    0.95712


Fermi level: -0.45035

No gap

Forces in eV/Ang:
  0 Au    0.07252   -0.02812   -0.03612
  1 Pd    0.04831    0.00522    0.01340
  2 Pd   -0.06971    0.02434   -0.00228
  3 Pd   -0.07626    0.02437    0.01635
  4 Pd    0.03451   -0.04872    0.02746
  5 Pd    0.01998   -0.00930    0.01675
  6 Au   -0.01541    0.00400    0.06579
  7 Pd    0.01372   -0.02678    0.02470
  8 Au   -0.01210    0.04709   -0.00923
  9 Pd   -0.04105   -0.01576   -0.02514
 10 Au   -0.02698   -0.00372   -0.13918
 11 Au   -0.00060    0.02441   -0.06970
 12 Pd    0.01296   -0.02493    0.04252
 13 Pd    0.02324    0.00366    0.00565
 14 Pd    0.01892   -0.06272   -0.04272
 15 Pd    0.03688   -0.03626   -0.03684
 16 Pd    0.03557   -0.00856   -0.05746
 17 Pd    0.01876   -0.02582   -0.04094
 18 Au    0.00794    0.06393    0.06549
 19 Pd   -0.02220    0.00235    0.02130
 20 Pd    0.00520    0.01182    0.03243
 21 Pd   -0.02540   -0.00253    0.01971
 22 Pd    0.00825    0.01170    0.01070
 23 Pd   -0.03150    0.02429    0.01475
 24 Pd    0.00167    0.00705    0.01776
 25 Au   -0.03989    0.01694    0.00431
 26 Pd   -0.03298    0.03072   -0.01078
 27 Pd    0.02510    0.00037    0.02764
 28 Pd   -0.00742   -0.00224    0.01640
 29 Pd   -0.01227    0.01907   -0.04030
 30 Pd    0.02963    0.02758   -0.04474
 31 Pd   -0.00217   -0.01560    0.01881
 32 Au    0.00528   -0.03526    0.01401
 33 Pd    0.05425   -0.00468   -0.03591
 34 Pd    0.03681   -0.02172   -0.00814
 35 Pd   -0.03727   -0.00189    0.04367
 36 Pd   -0.00244   -0.00212   -0.02682
 37 Pd   -0.04892    0.02144    0.07483

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.310121    0.007951   10.081343    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090863    2.198550   10.117939    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599569    4.038572   10.866134    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802325    1.840336   10.858068    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.223068    3.669366   11.591945    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458878    1.465262   11.574111    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.915162    3.308626   12.526314    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139437    1.093604   12.537307    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.693171    2.935597   13.324568    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.874787    0.714993   13.356419    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.418255    2.580634   14.153799    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.600876    0.342441   14.154384    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091400    2.165041   15.032577    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298374   -0.008801   15.016828    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789141    1.822005   15.850299    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.608024    4.038678   15.827856    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507607    1.458166   16.628363    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321235    3.660872   16.608761    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.211686    1.104811   17.638423    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996545    3.300096   17.558862    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923192    0.706064   18.286906    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677576    2.912378   18.252877    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569964    0.376793   19.026270    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.295203    2.611654   19.006161    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887238    4.378781   10.099251    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.736042    6.560284    9.957733    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371796    6.228272   10.852897    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009340    5.837066   11.624268    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.750730    5.534072   12.518332    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.482325    5.143095   13.345241    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.183607    4.777593   14.179679    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.679575    6.602717   15.002816    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.863383    4.409309   15.054362    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394172    6.214713   15.812359    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.116328    5.897102   16.706958    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.806773    5.473764   17.512327    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.464652    5.142602   18.250957    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.080151    4.754468   18.956638    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:22:13  -108.960877  -2.69
iter:   2 01:22:47  -108.992988  -3.09  -2.63
iter:   3 01:23:27  -109.109254c -3.46  -2.65
iter:   4 01:23:56  -108.829359c -3.94  -2.44
iter:   5 01:24:28  -108.826258c -4.74  -3.25
iter:   6 01:25:06  -108.824903c -4.83  -3.36
iter:   7 01:25:34  -108.823875c -5.03  -3.48
iter:   8 01:26:07  -108.823728c -5.43  -3.64
iter:   9 01:26:47  -108.823596c -5.50  -3.72
iter:  10 01:27:16  -108.823375c -5.88  -3.78
iter:  11 01:27:48  -108.823271c -6.01  -3.75
iter:  12 01:28:29  -108.823151c -6.41  -4.06c
iter:  13 01:29:16  -108.823161c -6.35  -4.12c
iter:  14 01:30:03  -108.823111c -6.64  -4.32c
iter:  15 01:30:44  -108.823086c -6.92  -4.40c
iter:  16 01:31:21  -108.823136c -7.23  -4.45c
iter:  17 01:31:56  -108.823044c -7.22  -4.39c
iter:  18 01:32:27  -108.823065c -7.62c -4.57c

Converged after 18 iterations.

Dipole moment: (-2.014708, -0.690392, 0.163405) |e|*Ang

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

Kinetic:       -188.958179
Potential:      +28.124725
External:        +0.000000
XC:             +55.744248
Entropy (-ST):   -2.055618
Local:           -2.706050
--------------------------
Free energy:   -109.850874
Extrapolated:  -108.823065

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55495    1.46543
  0   283     -0.51002    1.27248
  0   284     -0.49586    1.20575
  0   285     -0.45864    1.02266

  1   282     -0.53664    1.39073
  1   283     -0.48370    1.14688
  1   284     -0.45709    1.01488
  1   285     -0.44402    0.94959


Fermi level: -0.45411

No gap

Forces in eV/Ang:
  0 Au    0.02012   -0.01357   -0.01959
  1 Pd    0.02304    0.02649    0.00655
  2 Pd   -0.02079   -0.00064    0.00904
  3 Pd   -0.02600    0.02220    0.03524
  4 Pd    0.02278   -0.00604    0.01647
  5 Pd    0.00945   -0.01375    0.00187
  6 Au   -0.00173   -0.01250    0.01894
  7 Pd    0.02198   -0.01601   -0.00005
  8 Au   -0.02438    0.01613   -0.02337
  9 Pd   -0.01353   -0.00202   -0.00271
 10 Au    0.01878    0.01415   -0.06275
 11 Au   -0.01373    0.00113   -0.05003
 12 Pd   -0.01583   -0.00869    0.00886
 13 Pd    0.01272    0.00525    0.00285
 14 Pd    0.01674   -0.03952   -0.00906
 15 Pd    0.01497   -0.01407   -0.00020
 16 Pd    0.01436    0.00531   -0.01580
 17 Pd   -0.00531    0.00645   -0.01559
 18 Au   -0.01096    0.02431    0.02960
 19 Pd   -0.01097    0.01359   -0.00529
 20 Pd    0.00527    0.00536   -0.00264
 21 Pd   -0.01307   -0.00282   -0.02582
 22 Pd    0.02006    0.00390   -0.01257
 23 Pd   -0.01022    0.00856    0.00910
 24 Pd   -0.02830   -0.00456    0.01676
 25 Au   -0.02542    0.00893    0.02377
 26 Pd   -0.01110    0.00212   -0.00193
 27 Pd    0.02812    0.00809    0.01334
 28 Pd   -0.00774   -0.01334    0.02826
 29 Pd    0.01277    0.02817   -0.03154
 30 Pd   -0.00741    0.01862   -0.01946
 31 Pd    0.00618   -0.03195    0.04053
 32 Au    0.01889   -0.02193    0.03598
 33 Pd    0.03092   -0.00034   -0.01457
 34 Pd   -0.00667   -0.02693    0.00082
 35 Pd   -0.02450    0.00109   -0.00268
 36 Pd   -0.00327   -0.00531   -0.05628
 37 Pd   -0.01273    0.01671    0.04898

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.318155    0.005298   10.077704    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096293    2.201688   10.121009    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594619    4.039713   10.865918    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796526    1.844432   10.862728    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.224003    3.666927   11.589583    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459074    1.463233   11.569452    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.913171    3.307847   12.534246    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141185    1.089590   12.537831    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.688599    2.938808   13.321420    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.871260    0.715043   13.354313    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.419942    2.582492   14.139253    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.600440    0.345432   14.143632    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.090585    2.162107   15.038777    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301353   -0.007723   15.020287    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792863    1.814947   15.848302    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.611903    4.034905   15.826367    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512907    1.458033   16.622122    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323648    3.659380   16.602697    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.212446    1.110274   17.654053    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995586    3.301859   17.564704    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924982    0.705796   18.289555    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673660    2.911330   18.249883    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572099    0.378593   19.022999    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.287922    2.616238   19.005233    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884740    4.378246   10.103412    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.733685    6.560781    9.955784    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368671    6.230229   10.850162    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010860    5.837273   11.623169    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747851    5.532769   12.522313    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483553    5.147218   13.339459    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.184673    4.781344   14.176122    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.679985    6.597466   15.011739    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.866501    4.404122   15.062310    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.401435    6.213738   15.808840    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.119971    5.895042   16.710152    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.804075    5.473164   17.517205    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.462243    5.142808   18.242123    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.071798    4.757280   18.961378    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:33:15  -108.858332  -3.02
iter:   2 01:33:49  -109.015557  -3.60  -2.98
iter:   3 01:34:24  -108.855675c -3.91  -2.57
iter:   4 01:34:59  -108.832376c -4.57  -2.95
iter:   5 01:35:31  -108.831546c -5.08  -3.45
iter:   6 01:36:05  -108.831040c -5.13  -3.53
iter:   7 01:36:36  -108.830738c -5.31  -3.68
iter:   8 01:37:05  -108.830675c -5.76  -3.85
iter:   9 01:37:37  -108.830840c -5.86  -3.93
iter:  10 01:38:03  -108.830369c -6.23  -3.84
iter:  11 01:38:31  -108.830508c -6.24  -4.08c
iter:  12 01:39:04  -108.830400c -6.67  -4.21c
iter:  13 01:39:40  -108.830394c -6.76  -4.29c
iter:  14 01:40:23  -108.830377c -6.88  -4.49c
iter:  15 01:41:02  -108.830369c -7.23  -4.61c
iter:  16 01:41:44  -108.830430c -7.46c -4.63c

Converged after 16 iterations.

Dipole moment: (-1.966114, -0.638090, 0.154915) |e|*Ang

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

Kinetic:       -189.217148
Potential:      +28.340462
External:        +0.000000
XC:             +55.778798
Entropy (-ST):   -2.052074
Local:           -2.706505
--------------------------
Free energy:   -109.856467
Extrapolated:  -108.830430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55777    1.47153
  0   283     -0.51130    1.27259
  0   284     -0.49687    1.20458
  0   285     -0.46054    1.02584

  1   282     -0.53827    1.39228
  1   283     -0.48448    1.14455
  1   284     -0.45589    1.00262
  1   285     -0.44451    0.94578


Fermi level: -0.45537

No gap

Forces in eV/Ang:
  0 Au   -0.00890    0.00255   -0.01142
  1 Pd   -0.00225    0.01462    0.00329
  2 Pd    0.00528    0.00217    0.00522
  3 Pd    0.00132   -0.00412    0.01640
  4 Pd    0.01425    0.01405   -0.00195
  5 Pd    0.00837   -0.00769   -0.01242
  6 Au   -0.01815   -0.00165    0.00617
  7 Pd    0.01580   -0.00947   -0.01321
  8 Au    0.01479    0.00670    0.00765
  9 Pd   -0.01495   -0.01551    0.02913
 10 Au    0.00750    0.01182    0.00133
 11 Au    0.00600    0.00353   -0.00548
 12 Pd   -0.00774   -0.01614    0.00807
 13 Pd    0.00342   -0.00270    0.01163
 14 Pd   -0.00166   -0.02610   -0.00043
 15 Pd    0.01570   -0.00999   -0.01946
 16 Pd    0.01261    0.00439   -0.00739
 17 Pd   -0.00549    0.00983    0.01425
 18 Au   -0.01878   -0.00108    0.00634
 19 Pd   -0.01696    0.00125   -0.00075
 20 Pd    0.00054    0.00618   -0.00626
 21 Pd    0.00058   -0.00333   -0.02055
 22 Pd    0.01494    0.00231   -0.00916
 23 Pd   -0.00194    0.00722    0.00660
 24 Pd   -0.02097    0.00305    0.01106
 25 Au   -0.00454   -0.00246    0.02978
 26 Pd   -0.00642   -0.01091   -0.01188
 27 Pd    0.01561    0.00342    0.00602
 28 Pd    0.00285   -0.00023    0.02933
 29 Pd   -0.00022    0.01007   -0.00059
 30 Pd    0.00395    0.01593   -0.00063
 31 Pd    0.00812   -0.00557    0.01371
 32 Au   -0.00618   -0.00673    0.01888
 33 Pd    0.01128    0.00870   -0.01779
 34 Pd   -0.01706   -0.00808    0.00328
 35 Pd   -0.01271    0.01199    0.00525
 36 Pd    0.00562   -0.00195   -0.03136
 37 Pd   -0.00332    0.00807    0.01912

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.514    18.514   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     78.030    78.030   1.3% ||
Hamiltonian:                                14.214     0.071   0.0% |
 Atomic:                                     3.390     2.355   0.0% |
  XC Correction:                             1.035     1.035   0.0% |
 Calculate atomic Hamiltonians:              5.572     5.572   0.1% |
 Communicate:                                0.072     0.072   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.048     0.048   0.0% |
 XC 3D grid:                                 5.061     5.061   0.1% |
LCAO initialization:                        42.214     0.304   0.0% |
 LCAO eigensolver:                           3.809     0.001   0.0% |
  Calculate projections:                     0.020     0.020   0.0% |
  DenseAtomicCorrection:                     0.015     0.015   0.0% |
  Distribute overlap matrix:                 0.160     0.160   0.0% |
  Orbital Layouts:                           0.248     0.248   0.0% |
  Potential matrix:                          3.343     3.343   0.1% |
  Sum over cells:                            0.022     0.022   0.0% |
 LCAO to grid:                              37.226    37.226   0.6% |
 Set positions (LCAO WFS):                   0.874     0.188   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.458     0.458   0.0% |
  ST tci:                                    0.175     0.175   0.0% |
  mktci:                                     0.052     0.052   0.0% |
PWDescriptor:                                0.347     0.347   0.0% |
Redistribute:                                0.770     0.770   0.0% |
SCF-cycle:                                5997.837    19.995   0.3% |
 Davidson:                                5230.708  1008.058  16.3% |------|
  Apply H:                                 535.178   523.391   8.5% |--|
   HMM T:                                   11.787    11.787   0.2% |
  Subspace diag:                           924.639     0.039   0.0% |
   calc_h_matrix:                          685.201   157.025   2.5% ||
    Apply H:                               528.176   515.133   8.3% |--|
     HMM T:                                 13.042    13.042   0.2% |
   diagonalize:                             22.075    22.075   0.4% |
   rotate_psi:                             217.324   217.324   3.5% ||
  calc. matrices:                         1985.369   929.911  15.0% |-----|
   Apply H:                               1055.458  1032.133  16.7% |------|
    HMM T:                                  23.325    23.325   0.4% |
  diagonalize:                             415.012   415.012   6.7% |--|
  rotate_psi:                              362.453   362.453   5.9% |-|
 Density:                                  446.483     0.008   0.0% |
  Atomic density matrices:                   1.243     1.243   0.0% |
  Mix:                                     177.563   177.563   2.9% ||
  Multipole moments:                         0.143     0.143   0.0% |
  Pseudo density:                          267.527   267.521   4.3% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              281.345     1.873   0.0% |
  Atomic:                                   35.040    12.008   0.2% |
   XC Correction:                           23.031    23.031   0.4% |
  Calculate atomic Hamiltonians:           130.934   130.934   2.1% ||
  Communicate:                               1.921     1.921   0.0% |
  Poisson:                                   1.135     1.135   0.0% |
  XC 3D grid:                              110.443   110.443   1.8% ||
 Orthonormalize:                            19.305     0.003   0.0% |
  calc_s_matrix:                             3.190     3.190   0.1% |
  inverse-cholesky:                          0.468     0.468   0.0% |
  projections:                              11.072    11.072   0.2% |
  rotate_psi_s:                              4.572     4.572   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      28.682    28.682   0.5% |
-------------------------------------------------------------------
Total:                                              6180.609 100.0%

Memory usage: 914.77 MiB
Date: Sat Mar 25 01:41:57 2023
