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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 03:55:47 2023
Arch:   x86_64
Pid:    95115
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: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 175.60 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Au                          
             Pd     Au      Pd     Pd          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PAu             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Au     Pd             Au          
              Pd      Pd    PPd                
        Pd             Pd             Pd       
                PAu    Pd       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 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 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 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     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 Au     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 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 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    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 Pd     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 Au     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:57:58  -146.040002
iter:   2 03:58:43  -136.373881  -1.27  -1.20
iter:   3 03:59:18  -135.310609  -1.57  -1.27
iter:   4 03:59:51  -156.044013  -0.99  -1.28
iter:   5 04:00:23  -132.576314  -0.70  -1.24
iter:   6 04:00:56  -122.647419  -1.52  -1.60
iter:   7 04:01:30  -115.308923  -1.64  -1.75
iter:   8 04:02:04  -114.072461  -2.27  -1.80
iter:   9 04:02:37  -113.788591  -1.89  -1.90
iter:  10 04:03:10  -112.626388  -2.74  -2.00
iter:  11 04:03:44  -112.458271  -2.89  -2.08
iter:  12 04:04:19  -112.564164c -3.16  -2.15
iter:  13 04:04:50  -112.281324c -3.14  -2.15
iter:  14 04:05:23  -112.216955  -3.19  -2.31
iter:  15 04:05:57  -112.173745c -3.42  -2.48
iter:  16 04:06:31  -112.176464c -4.15  -2.69
iter:  17 04:07:04  -112.158424c -3.75  -2.74
iter:  18 04:07:37  -112.134547c -3.94  -2.79
iter:  19 04:08:10  -112.134730c -4.42  -3.09
iter:  20 04:08:45  -112.134080c -4.78  -3.15
iter:  21 04:09:17  -112.132240c -4.97  -3.22
iter:  22 04:09:48  -112.134332c -5.26  -3.40
iter:  23 04:10:23  -112.132838c -5.36  -3.40
iter:  24 04:10:57  -112.133216c -5.81  -3.52
iter:  25 04:11:29  -112.132490c -5.72  -3.67
iter:  26 04:12:02  -112.132730c -6.38  -3.86
iter:  27 04:12:35  -112.132345c -6.30  -3.91
iter:  28 04:13:09  -112.132371c -6.57  -4.02c
iter:  29 04:13:43  -112.132193c -6.71  -4.13c
iter:  30 04:14:15  -112.132220c -6.83  -4.14c
iter:  31 04:14:48  -112.132136c -7.04  -4.28c
iter:  32 04:15:23  -112.132306c -7.24  -4.40c
iter:  33 04:15:56  -112.132163c -7.35  -4.36c
iter:  34 04:16:27  -112.132218c -7.49c -4.55c

Converged after 34 iterations.

Dipole moment: (0.346824, -0.190622, -0.004804) |e|*Ang

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

Kinetic:       -188.176389
Potential:      +25.565897
External:        +0.000000
XC:             +54.088699
Entropy (-ST):   -2.090995
Local:           -2.564928
--------------------------
Free energy:   -113.177715
Extrapolated:  -112.132218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43991    1.43472
  0   288     -0.42626    1.37773
  0   289     -0.39724    1.24710
  0   290     -0.39068    1.21607

  1   287     -0.42731    1.38223
  1   288     -0.38536    1.19055
  1   289     -0.37451    1.13781
  1   290     -0.33676    0.94998


Fermi level: -0.34677

No gap

Forces in eV/Ang:
  0 Au    0.19820   -0.06320    0.02630
  1 Pd    0.21114    0.09887    0.41197
  2 Pd    0.11804    0.21135   -0.19570
  3 Pd   -0.23123    0.00436   -0.09714
  4 Pd    0.06795    0.17642   -0.19024
  5 Au   -0.02979   -0.05258   -0.66044
  6 Pd   -0.36054   -0.08393   -0.07935
  7 Pd    0.09752    0.25916    0.07775
  8 Au   -0.04868   -0.10028    0.16712
  9 Pd   -0.01622   -0.01414    0.05754
 10 Pd    0.30521    0.11249    0.15570
 11 Pd   -0.01985   -0.31127    0.09243
 12 Pd   -0.09241   -0.10651   -0.19697
 13 Pd    0.01833    0.00044    0.01848
 14 Pd   -0.13697   -0.10947   -0.02045
 15 Pd   -0.08830    0.16772   -0.11211
 16 Au   -0.09934   -0.14365   -0.29535
 17 Pd    0.20788    0.08817   -0.29038
 18 Pd    0.38463   -0.08542    0.05051
 19 Au    0.07295   -0.03851    0.53822
 20 Pd    0.06690   -0.08203   -0.01407
 21 Pd   -0.22305   -0.05875    0.02134
 22 Pd   -0.19568   -0.02691    0.03034
 23 Au    0.12875    0.16563    0.50769
 24 Pd   -0.05167   -0.19215    0.10547
 25 Pd    0.20564    0.01637    0.00107
 26 Pd   -0.17765   -0.12090    0.03619
 27 Pd   -0.29171   -0.30597   -0.10155
 28 Au   -0.06950    0.18635   -0.03057
 29 Pd    0.31743    0.11886    0.06991
 30 Pd    0.00735    0.01832   -0.00465
 31 Pd    0.02642    0.09217    0.06021
 32 Pd   -0.12822    0.09140    0.00283
 33 Pd   -0.08884   -0.05964   -0.23288
 34 Pd    0.02583   -0.16931   -0.12552
 35 Pd    0.10413    0.08006    0.11601
 36 Au   -0.14749    0.26857    0.34689
 37 Pd   -0.03724    0.06731   -0.21568
 38 Au   -0.02476   -0.10729   -0.07810

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.299469   -0.006320   10.071644    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095595    2.208099   10.110211    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599204    4.051191   10.868669    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.769444    1.832279   10.878525    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286444    3.681329   11.688441    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.481837    1.460217   11.641421    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935844    3.288925   12.518754    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.186817    1.125022   12.534465    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.685115    2.920921   13.362626    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893529    0.731323   13.351668    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.412754    2.575830   14.180710    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585415    0.335241   14.174383    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065241    2.187561   14.964669    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281482    0.000044   14.986213    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778870    1.820897   15.801545    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578570    4.046827   15.792379    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.474882    1.451110   16.593281    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300437    3.672504   16.593778    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215528    1.090564   17.447092    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.979193    3.293467   17.495864    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901842    0.724535   18.259860    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667678    2.925075   18.263401    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567832    0.363678   19.083526    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.395108    2.581143   19.131260    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864147    4.377209   10.079561    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684711    6.596273   10.069121    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.364468    6.216177   10.891859    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.045310    5.831302   11.697309    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.759780    5.514165   12.523633    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.516559    5.141047   13.352906    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177800    4.764624   14.164675    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.666789    6.603853   14.990386    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.856492    4.405563   14.984648    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373349    6.222304   15.780303    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.077065    5.844967   16.610264    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777143    5.503536   17.453642    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.470068    5.156019   18.295955    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.173341    4.769524   19.058924    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.969422    6.950276   19.072682    ( 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 04:17:17  -115.062985  -1.63
iter:   2 04:17:51  -129.035041  -1.63  -1.99
iter:   3 04:18:24  -113.461220  -2.18  -1.64
iter:   4 04:18:56  -112.602394  -2.58  -2.19
iter:   5 04:19:29  -112.427124  -3.31  -2.43
iter:   6 04:20:03  -112.431333c -3.51  -2.65
iter:   7 04:20:37  -112.367806c -3.54  -2.62
iter:   8 04:21:10  -112.352132c -3.84  -2.85
iter:   9 04:21:43  -112.345635c -4.41  -2.99
iter:  10 04:22:17  -112.346006c -4.81  -3.10
iter:  11 04:22:51  -112.342485c -4.73  -3.14
iter:  12 04:23:23  -112.342404c -4.88  -3.26
iter:  13 04:23:55  -112.342545c -5.24  -3.42
iter:  14 04:24:30  -112.342571c -5.34  -3.44
iter:  15 04:25:02  -112.341701c -5.56  -3.62
iter:  16 04:25:32  -112.341616c -5.58  -3.74
iter:  17 04:26:01  -112.341262c -6.00  -3.89
iter:  18 04:26:31  -112.341464c -6.23  -3.91
iter:  19 04:27:01  -112.341089c -6.47  -3.97
iter:  20 04:27:30  -112.341169c -6.69  -4.10c
iter:  21 04:27:59  -112.341048c -6.79  -4.16c
iter:  22 04:28:29  -112.341110c -6.98  -4.27c
iter:  23 04:28:59  -112.341058c -7.00  -4.36c
iter:  24 04:29:28  -112.341173c -7.19  -4.49c
iter:  25 04:29:57  -112.341112c -7.32  -4.51c
iter:  26 04:30:27  -112.341171c -7.64c -4.71c

Converged after 26 iterations.

Dipole moment: (-0.726052, 0.076933, -0.040985) |e|*Ang

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

Kinetic:       -196.946817
Potential:      +33.114053
External:        +0.000000
XC:             +55.105908
Entropy (-ST):   -2.084022
Local:           -2.572305
--------------------------
Free energy:   -113.383182
Extrapolated:  -112.341171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44901    1.43787
  0   288     -0.42920    1.35447
  0   289     -0.40570    1.24779
  0   290     -0.39706    1.20680

  1   287     -0.42589    1.33994
  1   288     -0.39488    1.19635
  1   289     -0.38509    1.14891
  1   290     -0.33952    0.92229


Fermi level: -0.35509

No gap

Forces in eV/Ang:
  0 Au    0.25368   -0.08663    0.08793
  1 Pd    0.06980    0.01808    0.17025
  2 Pd    0.00172    0.05824    0.00925
  3 Pd   -0.01745    0.03865    0.03056
  4 Pd   -0.12025    0.01235   -0.13867
  5 Au   -0.07991    0.02648   -0.24056
  6 Pd    0.00053    0.06559    0.09703
  7 Pd   -0.15826    0.00299   -0.01585
  8 Au    0.09786   -0.02868   -0.10532
  9 Pd    0.01939    0.00294    0.01025
 10 Pd   -0.01692   -0.00725   -0.14292
 11 Pd    0.09580    0.00964   -0.20231
 12 Pd    0.07793    0.00300    0.06428
 13 Pd    0.00506   -0.00683   -0.05119
 14 Pd   -0.12964    0.03703    0.02346
 15 Pd   -0.02869    0.04751    0.06377
 16 Au    0.06818    0.09393    0.14749
 17 Pd   -0.01677   -0.04770    0.06961
 18 Pd    0.02739    0.04325    0.05941
 19 Au    0.04238   -0.01284    0.24669
 20 Pd    0.07891   -0.04315    0.02304
 21 Pd    0.07673   -0.03826   -0.02145
 22 Pd   -0.00751    0.06520   -0.08985
 23 Au    0.00943    0.05150    0.03927
 24 Pd    0.01485   -0.05051    0.08794
 25 Pd    0.06785   -0.01745   -0.00169
 26 Pd   -0.08304    0.03325   -0.01641
 27 Pd   -0.10578   -0.00768   -0.12156
 28 Au   -0.02398   -0.03497   -0.01524
 29 Pd   -0.02045   -0.07739   -0.03909
 30 Pd    0.09454    0.00200   -0.03576
 31 Pd   -0.01840   -0.01454   -0.01948
 32 Pd   -0.08107   -0.03294    0.03612
 33 Pd   -0.04912   -0.07642    0.05154
 34 Pd    0.04508   -0.00173   -0.04388
 35 Pd    0.03554   -0.01413    0.07240
 36 Au   -0.05735   -0.04079    0.15170
 37 Pd   -0.08793    0.06363   -0.15531
 38 Au   -0.07498   -0.04231   -0.11817

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.333592   -0.017865   10.082455    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108737    2.212561   10.139795    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602231    4.062999   10.865050    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.761883    1.836858   10.879736    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.274148    3.686986   11.667825    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.471870    1.462023   11.597741    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927266    3.294509   12.528088    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170830    1.131578   12.534492    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695280    2.915197   13.354436    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895386    0.731325   13.354234    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.418108    2.577686   14.167892    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596032    0.328899   14.153172    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072050    2.185356   14.967392    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282507   -0.000736   14.980728    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.760577    1.822562   15.803772    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573133    4.056346   15.797077    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.480396    1.458544   16.603282    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303477    3.669093   16.594880    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.227916    1.093526   17.455181    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.985848    3.291057   17.537324    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912582    0.717573   18.262190    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671218    2.919237   18.261428    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562273    0.370583   19.073849    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.399285    2.591076   19.147972    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864628    4.366756   10.092271    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.697495    6.594645   10.068951    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.350596    6.217130   10.890826    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.026072    5.823081   11.680801    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.755337    5.514581   12.521137    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.521797    5.134934   13.350055    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188923    4.765295   14.160423    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665291    6.604377   14.989574    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.844032    4.403940   14.988898    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.365532    6.212026   15.780691    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.082904    5.840710   16.602175    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783753    5.503818   17.464805    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.459893    5.157731   18.321833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.162267    4.778504   19.035772    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.960146    6.942806   19.057127    ( 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 04:31:12  -113.564162  -2.15
iter:   2 04:31:41  -120.190077  -1.95  -2.18
iter:   3 04:32:10  -113.059553  -2.38  -1.83
iter:   4 04:32:41  -112.471260  -3.09  -2.36
iter:   5 04:33:20  -112.457961  -3.56  -2.82
iter:   6 04:33:56  -112.422376c -4.17  -2.80
iter:   7 04:34:30  -112.417954c -4.69  -3.13
iter:   8 04:35:08  -112.415476c -4.47  -3.21
iter:   9 04:35:46  -112.414425c -5.03  -3.38
iter:  10 04:36:23  -112.415144c -5.25  -3.49
iter:  11 04:36:59  -112.413929c -5.49  -3.55
iter:  12 04:37:35  -112.414155c -5.53  -3.70
iter:  13 04:38:13  -112.414394c -5.89  -3.76
iter:  14 04:38:50  -112.414140c -6.26  -3.92
iter:  15 04:39:27  -112.414175c -6.16  -3.97
iter:  16 04:40:02  -112.413988c -6.29  -4.08c
iter:  17 04:40:39  -112.413729c -6.46  -4.16c
iter:  18 04:41:16  -112.413792c -6.99  -4.33c
iter:  19 04:41:54  -112.413727c -7.40  -4.40c
iter:  20 04:42:31  -112.413767c -7.23  -4.49c
iter:  21 04:43:06  -112.413834c -7.24  -4.65c
iter:  22 04:43:43  -112.413809c -7.67c -4.82c

Converged after 22 iterations.

Dipole moment: (-1.029963, 0.666132, -0.112759) |e|*Ang

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

Kinetic:       -198.055861
Potential:      +33.954537
External:        +0.000000
XC:             +55.289312
Entropy (-ST):   -2.074064
Local:           -2.564764
--------------------------
Free energy:   -113.450841
Extrapolated:  -112.413809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45629    1.44018
  0   288     -0.43235    1.33880
  0   289     -0.41232    1.24738
  0   290     -0.40186    1.19768

  1   287     -0.42613    1.31101
  1   288     -0.40604    1.21767
  1   289     -0.39354    1.15741
  1   290     -0.34310    0.90680


Fermi level: -0.36180

No gap

Forces in eV/Ang:
  0 Au    0.17448   -0.06633    0.03831
  1 Pd    0.00718   -0.00363    0.04893
  2 Pd   -0.03887   -0.00094   -0.00308
  3 Pd    0.03472    0.02157    0.03654
  4 Pd   -0.08637   -0.03362   -0.08462
  5 Au   -0.02518   -0.00995   -0.16673
  6 Pd    0.04563    0.04502    0.13435
  7 Pd   -0.10676   -0.03991    0.02624
  8 Au    0.04195    0.00731   -0.01762
  9 Pd   -0.01934    0.00877    0.01298
 10 Pd   -0.05496   -0.01919   -0.06209
 11 Pd    0.05721    0.08895   -0.03912
 12 Pd    0.00610    0.01582    0.09909
 13 Pd   -0.01564    0.03578   -0.01794
 14 Pd    0.04202    0.02860   -0.00826
 15 Pd   -0.01913   -0.04444    0.02480
 16 Au    0.01990    0.02712   -0.01608
 17 Pd   -0.02474   -0.04354    0.02994
 18 Pd   -0.01920    0.03707    0.01933
 19 Au    0.01784    0.01784    0.11902
 20 Pd    0.03109   -0.03266    0.02946
 21 Pd    0.09259   -0.00608    0.00461
 22 Pd    0.01700    0.03103   -0.06117
 23 Au    0.00353    0.00270    0.00900
 24 Pd    0.03076   -0.00989    0.04027
 25 Pd    0.03206   -0.00820    0.01498
 26 Pd   -0.01745    0.06583   -0.05457
 27 Pd   -0.02570    0.04479   -0.10562
 28 Au   -0.02240   -0.02263    0.02004
 29 Pd   -0.04956   -0.03437    0.00300
 30 Pd   -0.01527    0.00218   -0.01990
 31 Pd   -0.03757   -0.05525   -0.02096
 32 Pd    0.03617   -0.05724    0.04691
 33 Pd    0.04392   -0.00521    0.00774
 34 Pd    0.02235    0.02320   -0.06377
 35 Pd   -0.00042   -0.02562    0.03009
 36 Au   -0.02626   -0.04634    0.08554
 37 Pd   -0.08514    0.06229   -0.05349
 38 Au   -0.06317    0.00011   -0.06371

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.381333   -0.035203   10.094006    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.119231    2.215570   10.167913    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598930    4.071547   10.859494    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.760549    1.842548   10.884773    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255414    3.686731   11.641289    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.462865    1.460116   11.539041    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925059    3.303058   12.553638    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147589    1.132105   12.540415    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.705838    2.912271   13.351014    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892539    0.732578   13.358568    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.416376    2.577183   14.154696    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609920    0.335956   14.139302    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074261    2.185244   14.982015    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280573    0.005100   14.975698    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.757741    1.826199   15.802908    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565996    4.055678   15.801275    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484319    1.463709   16.599352    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304228    3.661778   16.595257    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.236685    1.099591   17.462774    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.992994    3.292430   17.584700    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923592    0.707589   18.267970    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684594    2.914709   18.261786    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559364    0.378302   19.059858    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.403945    2.598647   19.165601    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869187    4.357255   10.106374    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.712020    6.592854   10.071476    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.338636    6.226668   10.881665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.008411    5.821859   11.653954    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.748389    5.514218   12.522995    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.521166    5.128626   13.350647    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.191048    4.766279   14.155151    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658685    6.596753   14.986716    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.842769    4.395068   14.998781    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.368239    6.205787   15.777990    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.089637    5.839884   16.585591    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788300    5.500972   17.476704    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.448497    5.155311   18.353533    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.142358    4.794157   19.013077    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.944987    6.937791   19.038305    ( 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 04:44:41  -113.469738  -2.12
iter:   2 04:45:18  -119.918080  -1.98  -2.21
iter:   3 04:45:53  -113.068971  -2.38  -1.84
iter:   4 04:46:29  -112.516988  -3.12  -2.37
iter:   5 04:47:08  -112.479020  -3.65  -2.84
iter:   6 04:47:46  -112.468787c -4.37  -2.95
iter:   7 04:48:22  -112.464026c -4.64  -3.10
iter:   8 04:48:57  -112.462098c -4.47  -3.20
iter:   9 04:49:34  -112.461269c -4.99  -3.38
iter:  10 04:50:12  -112.461232c -5.21  -3.44
iter:  11 04:50:49  -112.460472c -5.46  -3.57
iter:  12 04:51:25  -112.460496c -5.57  -3.71
iter:  13 04:52:01  -112.460636c -5.96  -3.76
iter:  14 04:52:39  -112.460394c -6.12  -3.89
iter:  15 04:53:17  -112.460389c -6.13  -3.98
iter:  16 04:53:53  -112.460508c -6.47  -4.11c
iter:  17 04:54:28  -112.460201c -6.57  -4.09c
iter:  18 04:55:05  -112.460218c -6.83  -4.21c
iter:  19 04:55:43  -112.460191c -7.20  -4.35c
iter:  20 04:56:19  -112.460192c -7.05  -4.43c
iter:  21 04:56:56  -112.460254c -7.31  -4.57c
iter:  22 04:57:32  -112.460227c -7.63c -4.82c

Converged after 22 iterations.

Dipole moment: (-0.801681, 1.222491, -0.178155) |e|*Ang

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

Kinetic:       -198.985868
Potential:      +34.643958
External:        +0.000000
XC:             +55.463968
Entropy (-ST):   -2.060141
Local:           -2.552214
--------------------------
Free energy:   -113.490297
Extrapolated:  -112.460227

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46494    1.44028
  0   288     -0.43756    1.32363
  0   289     -0.42069    1.24617
  0   290     -0.40783    1.18486

  1   287     -0.43000    1.28938
  1   288     -0.41871    1.23683
  1   289     -0.40284    1.16066
  1   290     -0.35082    0.90229


Fermi level: -0.37043

No gap

Forces in eV/Ang:
  0 Au    0.04879   -0.02554   -0.05234
  1 Pd   -0.02312   -0.00304    0.00297
  2 Pd   -0.04008   -0.03333    0.00429
  3 Pd    0.03022    0.01132    0.04005
  4 Pd   -0.00750   -0.02581    0.00101
  5 Au    0.03102   -0.02308   -0.06805
  6 Pd    0.00023   -0.00518    0.05698
  7 Pd   -0.00435   -0.00760    0.03834
  8 Au    0.00197    0.00884   -0.03109
  9 Pd   -0.03227    0.00928    0.01953
 10 Pd   -0.03158    0.01863   -0.03148
 11 Pd   -0.02041    0.03835   -0.03354
 12 Pd   -0.02339    0.01448    0.08005
 13 Pd   -0.00111   -0.01247   -0.00173
 14 Pd    0.04375   -0.02725    0.03440
 15 Pd    0.04541   -0.02505    0.02979
 16 Au    0.02331   -0.00098   -0.02058
 17 Pd   -0.02563    0.00383    0.01574
 18 Pd   -0.02386    0.01123   -0.00108
 19 Au    0.01009    0.01306    0.00049
 20 Pd   -0.01979   -0.00552   -0.02203
 21 Pd    0.04767    0.00465    0.01795
 22 Pd    0.01816   -0.00821   -0.04111
 23 Au    0.00195   -0.03660   -0.03511
 24 Pd    0.02471   -0.00529    0.01278
 25 Pd    0.01772    0.01342    0.04247
 26 Pd    0.04313    0.03676   -0.01344
 27 Pd    0.00285    0.01469   -0.01937
 28 Au   -0.02114   -0.00216    0.02339
 29 Pd   -0.02417    0.04539   -0.01981
 30 Pd   -0.05981    0.00582   -0.04676
 31 Pd   -0.00018   -0.02391    0.03078
 32 Pd    0.04165   -0.02522    0.05212
 33 Pd    0.02103    0.00529    0.01134
 34 Pd    0.00783    0.00133   -0.03389
 35 Pd   -0.02137   -0.01124   -0.00705
 36 Au   -0.00955   -0.01150   -0.02582
 37 Pd   -0.04486    0.03768    0.01796
 38 Au   -0.02560    0.02519   -0.00915

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.398996   -0.042476   10.090577    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.119883    2.216355   10.176761    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594021    4.070486   10.858338    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.762782    1.845346   10.890447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250347    3.684473   11.634602    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.464149    1.457036   11.515255    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.923062    3.304192   12.565571    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141867    1.132493   12.546267    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.708733    2.912080   13.346121    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888257    0.733896   13.362066    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.413412    2.579840   14.147684    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610690    0.340490   14.130910    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072243    2.186556   14.994108    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280274    0.004410   14.974143    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.760478    1.823354   15.807210    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569707    4.053835   15.805880    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.488194    1.464886   16.596601    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301945    3.660913   16.596757    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.237261    1.102076   17.464811    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.996238    3.293928   17.597835    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924177    0.704405   18.266387    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692516    2.913822   18.263899    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560141    0.379189   19.051591    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.405644    2.596731   19.166920    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872908    4.353575   10.111766    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.718312    6.594090   10.077112    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.340218    6.232575   10.878510    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.003298    5.821961   11.645321    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.744052    5.514335   12.525854    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.519307    5.132839   13.348143    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.185182    4.767265   14.148075    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657507    6.592834   14.990107    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.846130    4.390560   15.007253    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.370258    6.204237   15.778503    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.092349    5.839106   16.577637    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.787303    5.499329   17.479154    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.444113    5.154257   18.358867    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.132391    4.802400   19.008778    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.938374    6.939088   19.032367    ( 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 04:58:30  -112.534926  -2.87
iter:   2 04:59:06  -112.609883  -3.35  -2.79
iter:   3 04:59:42  -112.583406c -3.66  -2.69
iter:   4 05:00:18  -112.474323c -4.22  -2.66
iter:   5 05:00:55  -112.472670c -4.91  -3.38
iter:   6 05:01:32  -112.471924c -5.10  -3.46
iter:   7 05:02:08  -112.471595c -5.19  -3.59
iter:   8 05:02:46  -112.471594c -5.63  -3.76
iter:   9 05:03:24  -112.471805c -5.78  -3.88
iter:  10 05:04:00  -112.471454c -6.07  -3.96
iter:  11 05:04:37  -112.471686c -6.20  -3.89
iter:  12 05:05:14  -112.471526c -6.51  -4.12c
iter:  13 05:05:51  -112.471430c -6.66  -4.23c
iter:  14 05:06:27  -112.471370c -6.77  -4.37c
iter:  15 05:07:00  -112.471341c -7.09  -4.48c
iter:  16 05:07:30  -112.471502c -7.21  -4.53c
iter:  17 05:08:03  -112.471371c -7.45c -4.42c

Converged after 17 iterations.

Dipole moment: (-0.632430, 1.502046, -0.209691) |e|*Ang

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

Kinetic:       -198.870949
Potential:      +34.516984
External:        +0.000000
XC:             +55.453794
Entropy (-ST):   -2.055678
Local:           -2.543362
--------------------------
Free energy:   -113.499210
Extrapolated:  -112.471371

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46750    1.44054
  0   288     -0.44016    1.32408
  0   289     -0.42219    1.24149
  0   290     -0.40881    1.17754

  1   287     -0.43211    1.28761
  1   288     -0.42225    1.24179
  1   289     -0.40589    1.16340
  1   290     -0.35282    0.89986


Fermi level: -0.37292

No gap

Forces in eV/Ang:
  0 Au    0.01352   -0.01159   -0.04552
  1 Pd   -0.01269   -0.00249   -0.00385
  2 Pd   -0.00385   -0.00844    0.00320
  3 Pd    0.00143   -0.00262    0.01600
  4 Pd    0.00432   -0.00407    0.01112
  5 Au    0.05145   -0.01617   -0.03572
  6 Pd   -0.00365   -0.00998    0.01271
  7 Pd    0.01776   -0.00885    0.00839
  8 Au   -0.00766    0.01653    0.01081
  9 Pd   -0.02454    0.01527    0.02609
 10 Pd   -0.01839    0.01343   -0.00434
 11 Pd   -0.01816    0.02702   -0.00414
 12 Pd   -0.01820    0.01205    0.03803
 13 Pd   -0.00736   -0.01665    0.00526
 14 Pd    0.03463   -0.01144    0.00782
 15 Pd    0.02624   -0.01837   -0.01110
 16 Au    0.01600   -0.01936   -0.03858
 17 Pd    0.00120    0.02172    0.00430
 18 Pd   -0.01487   -0.00342   -0.00278
 19 Au   -0.00476    0.01363   -0.00786
 20 Pd   -0.02358    0.01371   -0.00756
 21 Pd   -0.00178    0.00228    0.01603
 22 Pd   -0.00399   -0.01283   -0.02170
 23 Au    0.00359   -0.01276   -0.03221
 24 Pd    0.00821   -0.00014    0.00622
 25 Pd    0.00953    0.00970    0.04143
 26 Pd    0.02433   -0.00656   -0.00751
 27 Pd    0.03203   -0.00103   -0.00358
 28 Au   -0.01340   -0.00787    0.02095
 29 Pd   -0.02969    0.03679   -0.02004
 30 Pd   -0.02782    0.00797   -0.01259
 31 Pd   -0.00103   -0.01197    0.01910
 32 Pd    0.02642   -0.02207    0.01442
 33 Pd    0.01948    0.00955   -0.00902
 34 Pd   -0.00651   -0.01498   -0.00362
 35 Pd   -0.02309   -0.00263   -0.00205
 36 Au   -0.00716    0.00567   -0.03377
 37 Pd   -0.00269    0.00756    0.02374
 38 Au   -0.00183    0.00701    0.00761

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.407815   -0.046862   10.083574    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118674    2.216328   10.179875    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592028    4.069318   10.858573    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.763559    1.846046   10.894650    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248653    3.683279   11.633350    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.471447    1.453990   11.501620    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.922028    3.303545   12.571568    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141664    1.131290   12.549055    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.709154    2.914247   13.345500    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883589    0.736521   13.366933    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.409701    2.582491   14.143986    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608948    0.345860   14.126436    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069579    2.188731   15.003630    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279151    0.001738   14.974094    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765422    1.821146   15.809765    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574416    4.050931   15.806072    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.492143    1.463101   16.591293    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301297    3.663469   16.598365    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.235380    1.102619   17.465405    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.996768    3.296260   17.602118    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921458    0.705191   18.264991    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695134    2.913640   18.266687    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559772    0.378043   19.045405    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.406698    2.594648   19.162789    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875293    4.352173   10.114828    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.721955    6.595734   10.084758    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.343668    6.233590   10.876384    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.005790    5.821848   11.641469    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.740693    5.512942   12.529628    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.514245    5.138843   13.344214    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.180101    4.768720   14.143943    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656883    6.589840   14.993719    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850401    4.385797   15.012057    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373345    6.204651   15.777750    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.092499    5.836724   16.574525    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783885    5.498356   17.480049    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.441429    5.154436   18.356494    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.128505    4.806319   19.009938    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.935673    6.940209   19.030941    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:08:54  -112.494094  -3.19
iter:   2 05:09:26  -112.829473  -3.54  -3.01
iter:   3 05:09:59  -112.478629  -3.91  -2.44
iter:   4 05:10:33  -112.477476  -4.78  -3.43
iter:   5 05:11:05  -112.477133c -5.30  -3.53
iter:   6 05:11:38  -112.477229c -5.35  -3.64
iter:   7 05:12:11  -112.477340c -5.61  -3.83
iter:   8 05:12:46  -112.477697c -5.96  -3.98
iter:   9 05:13:19  -112.477118c -6.15  -3.97
iter:  10 05:13:52  -112.477164c -6.26  -3.98
iter:  11 05:14:25  -112.477096c -6.39  -4.24c
iter:  12 05:14:58  -112.476958c -6.82  -4.27c
iter:  13 05:15:32  -112.476923c -7.10  -4.46c
iter:  14 05:16:05  -112.476917c -7.11  -4.60c
iter:  15 05:16:37  -112.476959c -7.44c -4.75c

Converged after 15 iterations.

Dipole moment: (-0.510904, 1.744178, -0.236612) |e|*Ang

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

Kinetic:       -198.753928
Potential:      +34.407320
External:        +0.000000
XC:             +55.439210
Entropy (-ST):   -2.054005
Local:           -2.542560
--------------------------
Free energy:   -113.503962
Extrapolated:  -112.476959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46786    1.43929
  0   288     -0.44196    1.32912
  0   289     -0.42252    1.23989
  0   290     -0.40859    1.17325

  1   287     -0.43309    1.28903
  1   288     -0.42333    1.24369
  1   289     -0.40704    1.16568
  1   290     -0.35255    0.89518


Fermi level: -0.37359

No gap

Forces in eV/Ang:
  0 Au    0.01025   -0.00971   -0.03064
  1 Pd   -0.00129   -0.00097    0.00359
  2 Pd    0.01127   -0.00426   -0.00009
  3 Pd    0.00728   -0.00753    0.01223
  4 Pd    0.00849    0.00867    0.01023
  5 Au    0.02146   -0.00430   -0.01163
  6 Pd   -0.01617   -0.00918    0.00558
  7 Pd    0.00557   -0.00082    0.00305
  8 Au   -0.00143   -0.00303    0.00299
  9 Pd   -0.00692    0.01277    0.02682
 10 Pd    0.00912    0.00629   -0.00549
 11 Pd   -0.00172    0.00147   -0.01838
 12 Pd   -0.01388    0.00229    0.00797
 13 Pd   -0.00379   -0.00808   -0.00132
 14 Pd    0.00840   -0.00497    0.00661
 15 Pd    0.01121    0.00068   -0.00661
 16 Au    0.00449   -0.00843   -0.01784
 17 Pd    0.00096    0.01350   -0.00293
 18 Pd   -0.00312   -0.00496    0.00087
 19 Au   -0.01026   -0.00117   -0.00428
 20 Pd   -0.01282    0.00497    0.00078
 21 Pd   -0.00498   -0.00335   -0.00139
 22 Pd   -0.00960   -0.00622   -0.01535
 23 Au   -0.00041    0.00574   -0.02264
 24 Pd    0.00146   -0.00268    0.00262
 25 Pd    0.00164    0.00433    0.02989
 26 Pd    0.01745   -0.00481   -0.00205
 27 Pd    0.01286   -0.00022   -0.00219
 28 Au   -0.00535   -0.00178    0.01384
 29 Pd   -0.00571    0.02339   -0.00494
 30 Pd   -0.00767    0.00622   -0.00440
 31 Pd   -0.00131    0.00022    0.01542
 32 Pd   -0.00301   -0.01128    0.00598
 33 Pd   -0.00194    0.00519   -0.02219
 34 Pd   -0.00415   -0.01082    0.00286
 35 Pd   -0.00038   -0.00103    0.00046
 36 Au   -0.00383    0.00867   -0.02586
 37 Pd   -0.00368   -0.00198    0.01667
 38 Au    0.00216    0.00101    0.01153

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.442    14.442   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     70.587    70.587   1.5% ||
Hamiltonian:                                12.061     0.070   0.0% |
 Atomic:                                     2.506     1.675   0.0% |
  XC Correction:                             0.831     0.831   0.0% |
 Calculate atomic Hamiltonians:              5.362     5.362   0.1% |
 Communicate:                                0.224     0.224   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.036     0.036   0.0% |
 XC 3D grid:                                 3.862     3.862   0.1% |
LCAO initialization:                        75.688     0.386   0.0% |
 LCAO eigensolver:                           6.154     0.001   0.0% |
  Calculate projections:                     0.048     0.048   0.0% |
  DenseAtomicCorrection:                     0.020     0.020   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.379     0.379   0.0% |
  Potential matrix:                          5.627     5.627   0.1% |
  Sum over cells:                            0.073     0.073   0.0% |
 LCAO to grid:                              67.945    67.945   1.4% ||
 Set positions (LCAO WFS):                   1.204     0.300   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.605     0.605   0.0% |
  ST tci:                                    0.222     0.222   0.0% |
  mktci:                                     0.076     0.076   0.0% |
PWDescriptor:                                0.471     0.471   0.0% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                                4658.279   203.026   4.2% |-|
 Davidson:                                3820.585   754.492  15.5% |-----|
  Apply H:                                 397.953   389.258   8.0% |--|
   HMM T:                                    8.694     8.694   0.2% |
  Subspace diag:                           678.176     0.031   0.0% |
   calc_h_matrix:                          507.033   114.334   2.4% ||
    Apply H:                               392.699   383.883   7.9% |--|
     HMM T:                                  8.816     8.816   0.2% |
   diagonalize:                             11.923    11.923   0.2% |
   rotate_psi:                             159.189   159.189   3.3% ||
  calc. matrices:                         1474.433   692.086  14.2% |-----|
   Apply H:                                782.347   765.013  15.7% |-----|
    HMM T:                                  17.334    17.334   0.4% |
  diagonalize:                             217.480   217.480   4.5% |-|
  rotate_psi:                              298.051   298.051   6.1% |-|
 Density:                                  377.978     0.005   0.0% |
  Atomic density matrices:                   1.005     1.005   0.0% |
  Mix:                                     153.134   153.134   3.2% ||
  Multipole moments:                         0.081     0.081   0.0% |
  Pseudo density:                          223.753   223.747   4.6% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              241.076     1.332   0.0% |
  Atomic:                                   33.848    16.417   0.3% |
   XC Correction:                           17.431    17.431   0.4% |
  Calculate atomic Hamiltonians:           117.262   117.262   2.4% ||
  Communicate:                               5.340     5.340   0.1% |
  Poisson:                                   0.788     0.788   0.0% |
  XC 3D grid:                               82.506    82.506   1.7% ||
 Orthonormalize:                            15.614     0.015   0.0% |
  calc_s_matrix:                             2.772     2.772   0.1% |
  inverse-cholesky:                          0.258     0.258   0.0% |
  projections:                               8.752     8.752   0.2% |
  rotate_psi_s:                              3.816     3.816   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.399    29.399   0.6% |
-------------------------------------------------------------------
Total:                                              4860.957 100.0%

Memory usage: 925.20 MiB
Date: Mon Mar 27 05:16:48 2023
