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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 05:17:20 2023
Arch:   x86_64
Pid:    95412
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.29 MiB
  Calculator: 468.01 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: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 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: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Au     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 Au     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 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 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 Au    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 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:19:21  -146.411328
iter:   2 05:19:56  -136.490371  -1.28  -1.20
iter:   3 05:20:31  -136.396232  -1.54  -1.27
iter:   4 05:21:03  -157.117444  -0.99  -1.28
iter:   5 05:21:36  -132.064314  -0.70  -1.24
iter:   6 05:22:11  -121.016473  -1.57  -1.62
iter:   7 05:22:46  -115.955301  -1.67  -1.76
iter:   8 05:23:20  -114.792428  -2.30  -1.79
iter:   9 05:23:53  -113.527032  -2.08  -1.89
iter:  10 05:24:26  -113.029774  -2.48  -2.00
iter:  11 05:25:01  -112.738158  -3.05  -2.10
iter:  12 05:25:35  -112.717036  -3.24  -2.16
iter:  13 05:26:08  -112.507622c -2.95  -2.21
iter:  14 05:26:41  -112.419082  -2.89  -2.34
iter:  15 05:27:15  -112.468632c -3.60  -2.52
iter:  16 05:27:50  -112.391634c -3.60  -2.57
iter:  17 05:28:23  -112.355294c -3.80  -2.63
iter:  18 05:28:55  -112.358472c -3.88  -2.88
iter:  19 05:29:29  -112.351663c -4.50  -2.93
iter:  20 05:30:04  -112.349422c -4.79  -3.07
iter:  21 05:30:36  -112.350080c -4.62  -3.17
iter:  22 05:31:08  -112.348820c -5.14  -3.31
iter:  23 05:31:42  -112.349450c -5.45  -3.40
iter:  24 05:32:17  -112.348093c -5.51  -3.48
iter:  25 05:32:48  -112.348443c -5.80  -3.69
iter:  26 05:33:19  -112.347873c -5.73  -3.77
iter:  27 05:33:51  -112.347831c -6.47  -3.88
iter:  28 05:34:26  -112.347588c -6.40  -4.09c
iter:  29 05:34:58  -112.347578c -6.55  -4.15c
iter:  30 05:35:30  -112.347555c -7.30  -4.30c
iter:  31 05:36:03  -112.347675c -7.02  -4.38c
iter:  32 05:36:37  -112.347620c -7.57c -4.43c

Converged after 32 iterations.

Dipole moment: (-0.039245, -1.140602, 0.073179) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -187.988099
Potential:      +21.411613
External:        +0.000000
XC:             +58.103151
Entropy (-ST):   -2.178661
Local:           -2.784955
--------------------------
Free energy:   -113.436951
Extrapolated:  -112.347620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43657    1.47091
  0   291     -0.39050    1.27371
  0   292     -0.37970    1.22306
  0   293     -0.34284    1.04256

  1   290     -0.37764    1.21328
  1   291     -0.36288    1.14181
  1   292     -0.33698    1.01325
  1   293     -0.32248    0.94087


Fermi level: -0.33432

No gap

Forces in eV/Ang:
  0 Pd    0.19045    0.18136    0.54485
  1 Pd    0.01419   -0.11449    0.43448
  2 Pd    0.29151   -0.06212    0.02375
  3 Pd    0.03600   -0.06069    0.10153
  4 Pd   -0.06008   -0.03969   -0.18351
  5 Pd    0.00614    0.06603   -0.34263
  6 Pd   -0.26830   -0.20433    0.12257
  7 Pd   -0.12350    0.20440   -0.14138
  8 Pd    0.06271   -0.05335    0.03558
  9 Pd    0.03244    0.22090   -0.16657
 10 Pd    0.13324    0.13625    0.05084
 11 Au    0.04086   -0.02031    0.00074
 12 Pd   -0.11602    0.14403   -0.10571
 13 Pd   -0.14061    0.08796    0.08875
 14 Pd    0.03130    0.35322   -0.11041
 15 Pd    0.02046   -0.14127    0.00329
 16 Pd    0.05754    0.09553   -0.28323
 17 Pd    0.12936    0.00298   -0.14561
 18 Pd    0.14024    0.16504    0.08632
 19 Pd   -0.00348    0.11696    0.11511
 20 Au   -0.12749    0.19332    0.56792
 21 Pd   -0.12634    0.22694   -0.17150
 22 Au   -0.29479   -0.02603    0.42601
 23 Au    0.16269    0.42929    0.22961
 24 Au   -0.16005   -0.17328   -0.46071
 25 Pd    0.10974    0.17594   -0.03656
 26 Pd   -0.11216   -0.01726   -0.08598
 27 Pd   -0.31278   -0.03142   -0.28395
 28 Au    0.03046    0.01107    0.04728
 29 Pd    0.20272   -0.26969   -0.05788
 30 Pd    0.09311   -0.09388    0.07353
 31 Au   -0.07188   -0.00457   -0.02502
 32 Pd   -0.18192   -0.21606    0.08019
 33 Pd    0.16113   -0.26298   -0.12824
 34 Pd    0.13063   -0.28770   -0.22922
 35 Pd   -0.00746   -0.23642    0.33719
 36 Pd   -0.06489   -0.17683   -0.05755
 37 Pd   -0.03143   -0.12079   -0.30316
 38 Au    0.12933   -0.20093   -0.07264

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298694    0.018136   10.123499    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075900    2.186763   10.112462    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.616551    4.023844   10.890614    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796168    1.825774   10.898392    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273641    3.659718   11.689113    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485430    1.472077   11.673202    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945067    3.276885   12.538947    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164715    1.119546   12.512552    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696255    2.925614   13.349472    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898395    0.754827   13.329258    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395556    2.578206   14.170224    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.591486    0.364337   14.165214    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062879    2.212615   14.973795    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265587    0.008796   14.993241    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795697    1.867165   15.792550    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589446    4.015929   15.803919    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490570    1.475028   16.594493    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292585    3.663984   16.608255    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191089    1.115610   17.450673    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971550    3.309014   17.453552    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.882403    0.752069   18.318058    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677350    2.953643   18.244116    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.557921    0.363765   19.123092    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.398502    2.607510   19.103452    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.853309    4.379096   10.022943    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675121    6.612230   10.065358    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371017    6.226542   10.879641    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.043203    5.858757   11.679069    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.769777    5.496637   12.531417    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.505088    5.102192   13.340127    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186376    4.753405   14.172493    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.656958    6.594179   14.981863    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.851122    4.374818   14.992384    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398346    6.201970   15.790767    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.087544    5.833128   16.599894    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.765985    5.471888   17.475760    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.478327    5.111478   18.255512    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.173923    4.750713   19.050176    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.984831    6.940911   19.073228    ( 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 05:37:30  -117.967169  -1.54
iter:   2 05:38:03  -148.184625  -1.27  -1.84
iter:   3 05:38:36  -115.775423  -1.89  -1.47
iter:   4 05:39:10  -112.879058  -2.28  -2.02
iter:   5 05:39:44  -112.729677  -3.05  -2.42
iter:   6 05:40:18  -112.776153c -3.24  -2.54
iter:   7 05:40:47  -112.671655c -3.67  -2.48
iter:   8 05:41:17  -112.603162c -3.58  -2.63
iter:   9 05:41:48  -112.593758c -3.89  -2.88
iter:  10 05:42:18  -112.593534c -4.54  -3.04
iter:  11 05:42:48  -112.590673c -4.98  -3.08
iter:  12 05:43:18  -112.591408c -4.87  -3.13
iter:  13 05:43:47  -112.588715c -4.63  -3.20
iter:  14 05:44:17  -112.588472c -5.13  -3.33
iter:  15 05:44:47  -112.588092c -5.56  -3.53
iter:  16 05:45:16  -112.588060c -5.29  -3.61
iter:  17 05:45:47  -112.587626c -5.66  -3.77
iter:  18 05:46:17  -112.587951c -5.88  -3.81
iter:  19 05:46:47  -112.587409c -6.25  -3.81
iter:  20 05:47:17  -112.587502c -6.29  -3.95
iter:  21 05:47:46  -112.587233c -6.40  -4.02c
iter:  22 05:48:16  -112.587243c -6.81  -4.22c
iter:  23 05:48:46  -112.587140c -6.93  -4.28c
iter:  24 05:49:22  -112.587236c -7.14  -4.35c
iter:  25 05:49:58  -112.587199c -6.99  -4.39c
iter:  26 05:50:36  -112.587283c -7.33  -4.54c
iter:  27 05:51:13  -112.587243c -7.52c -4.52c

Converged after 27 iterations.

Dipole moment: (-0.974468, -1.247917, 0.087946) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -197.989868
Potential:      +30.151399
External:        +0.000000
XC:             +59.124318
Entropy (-ST):   -2.167521
Local:           -2.789332
--------------------------
Free energy:   -113.671003
Extrapolated:  -112.587243

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44310    1.44460
  0   291     -0.40455    1.27769
  0   292     -0.39331    1.22509
  0   293     -0.35353    1.03009

  1   290     -0.39221    1.21985
  1   291     -0.37779    1.15024
  1   292     -0.35186    1.02174
  1   293     -0.33354    0.93028


Fermi level: -0.34751

No gap

Forces in eV/Ang:
  0 Pd    0.14635    0.08924    0.30402
  1 Pd    0.04582   -0.02795    0.20314
  2 Pd    0.01338    0.00825   -0.02517
  3 Pd    0.06923    0.07505    0.03139
  4 Pd   -0.03166    0.01697   -0.14546
  5 Pd   -0.06277    0.03588   -0.14944
  6 Pd   -0.02458    0.10711   -0.02566
  7 Pd   -0.13291   -0.04346    0.14234
  8 Pd    0.05263    0.02235   -0.04881
  9 Pd    0.00222    0.00861    0.02950
 10 Pd    0.03121    0.01050   -0.08059
 11 Au   -0.02016   -0.01533   -0.11164
 12 Pd   -0.03600   -0.08876    0.01082
 13 Pd    0.00352    0.00199   -0.04571
 14 Pd   -0.07750   -0.04682    0.05467
 15 Pd    0.00007    0.04844   -0.05378
 16 Pd    0.01971   -0.00997    0.15540
 17 Pd    0.03187   -0.06426   -0.03544
 18 Pd    0.04945    0.05776    0.10291
 19 Pd    0.01255   -0.02934    0.11764
 20 Au   -0.04899    0.03866    0.20518
 21 Pd    0.01575   -0.03342   -0.04368
 22 Au    0.00634    0.10659    0.09526
 23 Au   -0.02400   -0.03517    0.07989
 24 Au   -0.00093   -0.08298   -0.10219
 25 Pd    0.04071   -0.04243    0.03857
 26 Pd   -0.07409    0.00952   -0.05012
 27 Pd   -0.09717   -0.09578   -0.11611
 28 Au   -0.11198   -0.05051   -0.13767
 29 Pd    0.05671   -0.03808   -0.03107
 30 Pd    0.06681    0.02414   -0.12507
 31 Au    0.07806    0.04494    0.13114
 32 Pd    0.01072   -0.01289   -0.03428
 33 Pd   -0.02983    0.03730    0.04854
 34 Pd    0.04426    0.06864   -0.02613
 35 Pd    0.05279   -0.02579    0.12739
 36 Pd   -0.05185   -0.01266   -0.09691
 37 Pd    0.02868    0.00982   -0.21560
 38 Au   -0.05014   -0.06842   -0.17424

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.320935    0.033208   10.173155    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081811    2.180707   10.147272    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.624929    4.023411   10.888098    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805437    1.833514   10.904567    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268392    3.660867   11.667142    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477924    1.477978   11.647062    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935861    3.285205   12.538658    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145662    1.118983   12.526621    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704119    2.927103   13.344349    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899416    0.760990   13.328996    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402444    2.582639   14.161581    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.589976    0.361999   14.151628    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055807    2.205135   14.972666    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262761    0.011075   14.989726    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786979    1.869638   15.796654    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589928    4.018560   15.797442    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494305    1.476025   16.606870    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299462    3.656223   16.600566    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.200361    1.126469   17.465210    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972998    3.308146   17.470550    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.873482    0.761255   18.356206    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676344    2.954825   18.234824    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.551868    0.376150   19.144561    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.399344    2.613163   19.118502    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.849490    4.364974    9.999826    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682622    6.611134   10.069210    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.359393    6.227302   10.871544    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.024123    5.846359   11.658349    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.756838    5.490739   12.515738    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.516690    5.091309   13.335001    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196672    4.754173   14.158956    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664805    6.599549   14.997262    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.848217    4.368245   14.990064    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398442    6.200427   15.793711    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095962    5.834831   16.591404    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.772244    5.463272   17.499087    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470508    5.105841   18.242371    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.176690    4.749113   19.016889    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.981715    6.927923   19.050317    ( 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 05:52:09  -114.443061  -2.01
iter:   2 05:52:45  -129.031915  -1.67  -2.07
iter:   3 05:53:22  -113.800077  -2.20  -1.66
iter:   4 05:53:59  -112.747669  -2.77  -2.26
iter:   5 05:54:36  -112.703863  -3.42  -2.74
iter:   6 05:55:12  -112.692061c -3.87  -2.82
iter:   7 05:55:48  -112.679217c -4.43  -2.97
iter:   8 05:56:23  -112.672228c -4.35  -3.06
iter:   9 05:56:55  -112.671673c -4.76  -3.27
iter:  10 05:57:29  -112.670319c -5.17  -3.36
iter:  11 05:58:01  -112.669984c -5.06  -3.48
iter:  12 05:58:34  -112.671015c -5.36  -3.65
iter:  13 05:59:07  -112.670200c -5.57  -3.66
iter:  14 05:59:40  -112.669813c -6.00  -3.61
iter:  15 06:00:12  -112.669497c -5.95  -3.90
iter:  16 06:00:45  -112.669487c -6.10  -4.06c
iter:  17 06:01:19  -112.669463c -6.54  -4.18c
iter:  18 06:01:53  -112.669414c -6.84  -4.22c
iter:  19 06:02:26  -112.669531c -6.99  -4.31c
iter:  20 06:02:59  -112.669392c -6.95  -4.25c
iter:  21 06:03:31  -112.669415c -7.40c -4.46c

Converged after 21 iterations.

Dipole moment: (-1.731278, -1.334579, 0.101333) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -198.933638
Potential:      +30.838392
External:        +0.000000
XC:             +59.292913
Entropy (-ST):   -2.149382
Local:           -2.792392
--------------------------
Free energy:   -113.744107
Extrapolated:  -112.669415

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44951    1.43038
  0   291     -0.41490    1.27964
  0   292     -0.40261    1.22209
  0   293     -0.36100    1.01779

  1   290     -0.40429    1.23004
  1   291     -0.38907    1.15684
  1   292     -0.36104    1.01800
  1   293     -0.33957    0.91088


Fermi level: -0.35744

No gap

Forces in eV/Ang:
  0 Pd    0.08813    0.01227    0.06483
  1 Pd    0.05624   -0.01217    0.06804
  2 Pd   -0.06404    0.03808   -0.06197
  3 Pd    0.02102    0.05295    0.00275
  4 Pd   -0.02284   -0.00900   -0.09926
  5 Pd   -0.04887    0.00546   -0.04576
  6 Pd    0.03852    0.04725   -0.00359
  7 Pd   -0.01798   -0.03223    0.20898
  8 Pd    0.00565    0.03188    0.00175
  9 Pd   -0.06144   -0.04500    0.06730
 10 Pd   -0.05163   -0.03241   -0.03309
 11 Au    0.00712    0.04504   -0.01113
 12 Pd    0.02372   -0.06200    0.03215
 13 Pd    0.03568   -0.02766   -0.01141
 14 Pd   -0.00763   -0.08969    0.04640
 15 Pd   -0.00607    0.00273   -0.07146
 16 Pd   -0.00952   -0.02845    0.06388
 17 Pd   -0.01400   -0.02431   -0.04781
 18 Pd    0.01980    0.00344    0.03117
 19 Pd    0.03719   -0.02419    0.02803
 20 Au    0.00043   -0.00447    0.12364
 21 Pd    0.04216   -0.07856    0.01372
 22 Au   -0.00616    0.05361    0.02438
 23 Au   -0.03611   -0.04284    0.03618
 24 Au    0.03729   -0.03196   -0.04177
 25 Pd    0.02953   -0.05454    0.05124
 26 Pd   -0.03668    0.02196   -0.05159
 27 Pd   -0.04909   -0.06423   -0.04294
 28 Au   -0.01987    0.01148   -0.00907
 29 Pd   -0.05157    0.07755   -0.00548
 30 Pd   -0.00477    0.04134   -0.05524
 31 Au   -0.00237   -0.03224    0.02792
 32 Pd    0.06842    0.04556   -0.01510
 33 Pd    0.01593    0.08452    0.04493
 34 Pd    0.00178    0.06674   -0.06876
 35 Pd    0.03086    0.01311   -0.00411
 36 Pd    0.03616    0.02713   -0.04907
 37 Pd   -0.03117    0.02785   -0.10458
 38 Au   -0.05974   -0.01024   -0.06910

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.342837    0.041772   10.204250    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091970    2.175627   10.173119    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.621859    4.028050   10.878576    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811656    1.842680   10.908113    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262714    3.659322   11.643770    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468678    1.481359   11.628215    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935254    3.291728   12.539726    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135919    1.116873   12.559474    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708041    2.931493   13.343641    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891094    0.759131   13.336560    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398611    2.580985   14.154951    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.591157    0.367696   14.146147    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055709    2.195851   14.975637    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265291    0.008849   14.988264    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783813    1.861958   15.803144    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589451    4.017773   15.785119    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494748    1.473423   16.615912    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301121    3.650481   16.589345    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207829    1.132314   17.475106    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978843    3.305937   17.481076    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.869270    0.765849   18.393023    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680541    2.946690   18.231863    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.545206    0.387205   19.160076    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.396489    2.614332   19.131246    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.851710    4.353887    9.980805    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690604    6.605195   10.077354    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.349155    6.230517   10.860467    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.007194    5.832947   11.642257    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.750658    5.490910   12.510605    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515155    5.095958   13.331947    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.200163    4.759197   14.147986    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.665695    6.596257   15.005399    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.854986    4.370137   14.988279    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.403025    6.208843   15.799411    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100400    5.841209   16.575723    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778465    5.459524   17.509714    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472732    5.105820   18.230625    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.172450    4.751110   18.987887    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.973799    6.919980   19.032643    ( 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 06:04:20  -113.047760  -2.24
iter:   2 06:04:53  -117.058816  -2.36  -2.44
iter:   3 06:05:27  -112.825590  -2.75  -1.93
iter:   4 06:06:04  -112.720669  -3.53  -2.70
iter:   5 06:06:39  -112.721320c -4.11  -3.08
iter:   6 06:07:13  -112.714003c -4.44  -3.07
iter:   7 06:07:48  -112.714968c -4.49  -3.26
iter:   8 06:08:22  -112.711922c -4.92  -3.34
iter:   9 06:08:58  -112.712319c -5.11  -3.51
iter:  10 06:09:33  -112.711814c -5.38  -3.64
iter:  11 06:10:09  -112.711372c -5.54  -3.57
iter:  12 06:10:44  -112.711344c -5.86  -3.84
iter:  13 06:11:21  -112.711483c -5.86  -3.88
iter:  14 06:11:57  -112.711181c -6.31  -4.07c
iter:  15 06:12:32  -112.711268c -6.36  -4.08c
iter:  16 06:13:08  -112.711072c -6.65  -4.23c
iter:  17 06:13:43  -112.711176c -6.76  -4.24c
iter:  18 06:14:19  -112.711136c -7.03  -4.32c
iter:  19 06:14:55  -112.711150c -7.20  -4.48c
iter:  20 06:15:30  -112.711139c -7.33  -4.54c
iter:  21 06:16:06  -112.711176c -7.73c -4.68c

Converged after 21 iterations.

Dipole moment: (-2.025391, -1.134636, 0.082012) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -199.850709
Potential:      +31.578643
External:        +0.000000
XC:             +59.396001
Entropy (-ST):   -2.132072
Local:           -2.769076
--------------------------
Free energy:   -113.777212
Extrapolated:  -112.711176

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45617    1.42154
  0   291     -0.42372    1.27966
  0   292     -0.40990    1.21484
  0   293     -0.36983    1.01788

  1   290     -0.41542    1.24101
  1   291     -0.39782    1.15654
  1   292     -0.36903    1.01389
  1   293     -0.34449    0.89158


Fermi level: -0.36625

No gap

Forces in eV/Ang:
  0 Pd    0.04758   -0.01358   -0.01871
  1 Pd    0.03520   -0.02256    0.01823
  2 Pd   -0.05520    0.02322   -0.05023
  3 Pd   -0.01059    0.00799    0.00886
  4 Pd   -0.03812   -0.02973   -0.02709
  5 Pd    0.00307   -0.00910    0.00342
  6 Pd    0.03687    0.01000    0.02051
  7 Pd    0.00655    0.01026    0.06972
  8 Pd   -0.03486    0.00594   -0.00845
  9 Pd   -0.00169   -0.00543    0.03235
 10 Pd   -0.03715    0.01732   -0.01896
 11 Au   -0.00074    0.01944   -0.01551
 12 Pd    0.03709    0.03666    0.05254
 13 Pd   -0.00598   -0.02200    0.01466
 14 Pd   -0.00230   -0.05446    0.03595
 15 Pd    0.01734   -0.01966   -0.00889
 16 Pd    0.01848    0.00252    0.01610
 17 Pd   -0.02052   -0.00975   -0.04082
 18 Pd    0.01313    0.00039    0.00442
 19 Pd    0.03376   -0.00361   -0.02814
 20 Au   -0.02528   -0.01873    0.03827
 21 Pd    0.03667   -0.01539    0.01684
 22 Au    0.01255    0.00988    0.00931
 23 Au   -0.01135   -0.01491   -0.01378
 24 Au    0.03441    0.01848    0.00431
 25 Pd    0.00287   -0.01775    0.03273
 26 Pd    0.00761    0.02495   -0.01467
 27 Pd   -0.00991   -0.02356   -0.01348
 28 Au   -0.02240   -0.01672   -0.01428
 29 Pd   -0.00610    0.06899   -0.02383
 30 Pd   -0.04760   -0.01147   -0.03215
 31 Au    0.00842   -0.01261    0.06451
 32 Pd    0.01800   -0.01220    0.01295
 33 Pd   -0.00558    0.04646    0.01260
 34 Pd    0.00063    0.00571   -0.03871
 35 Pd    0.01866    0.00486   -0.03774
 36 Pd    0.02996   -0.00319   -0.02879
 37 Pd   -0.03989    0.00886   -0.04226
 38 Au   -0.03968    0.01115   -0.00143

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.357560    0.043997   10.215735    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099969    2.170282   10.186717    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.615183    4.032175   10.869083    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812686    1.846553   10.911138    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255315    3.654768   11.631589    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466161    1.481694   11.620470    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938473    3.294788   12.543243    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132259    1.118435   12.578087    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705087    2.933355   13.341942    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889014    0.759243   13.342333    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393581    2.583868   14.150057    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.591347    0.371524   14.141391    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059805    2.198482   14.983223    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264337    0.005747   14.989930    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782019    1.853920   15.809748    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591864    4.014594   15.780262    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497973    1.473554   16.620544    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299746    3.647005   16.579685    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212832    1.135374   17.479791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985108    3.305213   17.481704    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.863452    0.765880   18.412881    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686157    2.943431   18.232036    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.543742    0.392352   19.168631    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.394842    2.614538   19.134637    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.856151    4.351839    9.973013    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694036    6.601765   10.084149    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.346241    6.234797   10.854654    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.998816    5.825115   11.633535    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.744932    5.488119   12.506075    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515690    5.104791   13.327206    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.195655    4.758584   14.139814    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.667561    6.594166   15.017720    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.858268    4.367556   14.989707    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.403939    6.216344   15.802399    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102803    5.842742   16.564898    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783146    5.457674   17.510373    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476514    5.104244   18.222317    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.165992    4.752273   18.970756    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.966480    6.917694   19.025737    ( 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 06:17:02  -112.759657  -2.67
iter:   2 06:17:39  -112.766222  -3.48  -2.90
iter:   3 06:18:14  -112.824197c -3.79  -2.91
iter:   4 06:18:50  -112.728434c -4.18  -2.68
iter:   5 06:19:26  -112.726287c -4.74  -3.28
iter:   6 06:20:03  -112.725559c -4.91  -3.37
iter:   7 06:20:37  -112.724771c -5.04  -3.50
iter:   8 06:21:13  -112.724883c -5.35  -3.66
iter:   9 06:21:50  -112.724949c -5.65  -3.78
iter:  10 06:22:27  -112.725133c -5.66  -3.64
iter:  11 06:23:02  -112.724501c -5.99  -3.83
iter:  12 06:23:37  -112.724512c -6.18  -4.03c
iter:  13 06:24:13  -112.724396c -6.48  -4.15c
iter:  14 06:24:49  -112.724409c -6.64  -4.27c
iter:  15 06:25:25  -112.724249c -6.73  -4.40c
iter:  16 06:26:00  -112.724399c -7.04  -4.35c
iter:  17 06:26:36  -112.724315c -7.27  -4.44c
iter:  18 06:27:13  -112.724322c -7.48c -4.62c

Converged after 18 iterations.

Dipole moment: (-2.069183, -0.874618, 0.053288) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -199.535107
Potential:      +31.280699
External:        +0.000000
XC:             +59.358522
Entropy (-ST):   -2.124512
Local:           -2.766180
--------------------------
Free energy:   -113.786578
Extrapolated:  -112.724322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45902    1.41781
  0   291     -0.42776    1.28096
  0   292     -0.41256    1.20959
  0   293     -0.37498    1.02484

  1   290     -0.42085    1.24886
  1   291     -0.40127    1.15503
  1   292     -0.37281    1.01399
  1   293     -0.34537    0.87740


Fermi level: -0.37001

No gap

Forces in eV/Ang:
  0 Pd    0.01461   -0.01599   -0.02870
  1 Pd    0.02678   -0.00560    0.00455
  2 Pd   -0.02546    0.00546   -0.01434
  3 Pd   -0.01430   -0.00622    0.00937
  4 Pd   -0.02469   -0.02193    0.00051
  5 Pd    0.01614   -0.00632    0.01569
  6 Pd    0.00197   -0.01134    0.01136
  7 Pd    0.02194    0.01207    0.00869
  8 Pd   -0.01405    0.01092   -0.00405
  9 Pd   -0.01203   -0.00635    0.02485
 10 Pd   -0.02487    0.01424   -0.01004
 11 Au    0.01555    0.01611    0.00249
 12 Pd    0.01171    0.01680    0.02908
 13 Pd    0.00549   -0.00666    0.00761
 14 Pd    0.02509   -0.01715    0.03001
 15 Pd    0.00669   -0.02161   -0.00619
 16 Pd    0.01364   -0.00323   -0.00894
 17 Pd   -0.00807    0.00794   -0.01761
 18 Pd   -0.00897    0.00112    0.00233
 19 Pd    0.01829    0.00621   -0.01801
 20 Au    0.00717   -0.00300    0.01936
 21 Pd    0.00983   -0.00647    0.01176
 22 Au   -0.01124   -0.00466   -0.01214
 23 Au    0.00486   -0.00570   -0.03062
 24 Au    0.01064    0.01234    0.01689
 25 Pd    0.00379    0.00742    0.02703
 26 Pd    0.01544    0.01047   -0.00162
 27 Pd    0.01347   -0.00687   -0.00199
 28 Au    0.00086    0.01352    0.03486
 29 Pd   -0.03356    0.03088   -0.02771
 30 Pd   -0.03503   -0.01133   -0.01822
 31 Au   -0.01650   -0.01371   -0.00047
 32 Pd    0.01180   -0.00677    0.00407
 33 Pd    0.00616    0.02250    0.00647
 34 Pd   -0.00880   -0.01556   -0.00420
 35 Pd   -0.00595   -0.00041   -0.02219
 36 Pd    0.01640    0.00395   -0.01592
 37 Pd   -0.01967   -0.00130   -0.01934
 38 Au   -0.01321    0.00260   -0.00032

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.364228    0.043007   10.216809    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.105924    2.167991   10.192169    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.610220    4.034007   10.864586    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811464    1.847164   10.913376    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249926    3.650758   11.627561    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467269    1.481175   11.619579    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939310    3.294599   12.545536    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133480    1.120231   12.584969    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702830    2.935459   13.340729    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886765    0.758471   13.347326    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389134    2.586545   14.147009    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.593426    0.374635   14.139921    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062156    2.200804   14.989061    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264884    0.004095   14.991118    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784547    1.849382   15.815765    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593345    4.011109   15.777777    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500716    1.473073   16.621331    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298545    3.646823   16.574584    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213223    1.136692   17.481947    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989248    3.305719   17.480224    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.862683    0.765802   18.422061    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688955    2.941516   18.233358    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.541722    0.393682   19.169879    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.394973    2.613748   19.131974    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.858651    4.352367    9.972490    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695740    6.601672   10.089767    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.347058    6.237339   10.852581    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.997783    5.821582   11.630245    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.743003    5.489030   12.508932    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.511579    5.110908   13.322088    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190253    4.757089   14.134574    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.666172    6.591983   15.021410    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.860781    4.365937   14.990409    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.404953    6.221462   15.804309    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102516    5.841396   16.561294    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783833    5.456925   17.508437    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479395    5.104297   18.217459    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.161853    4.752432   18.962367    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.962576    6.916966   19.022827    ( 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 06:28:07  -112.737894  -3.19
iter:   2 06:28:41  -112.741758  -4.00  -3.13
iter:   3 06:29:17  -112.762489c -4.29  -3.15
iter:   4 06:29:53  -112.728762c -4.71  -2.89
iter:   5 06:30:29  -112.728275c -5.26  -3.53
iter:   6 06:31:04  -112.728052c -5.44  -3.62
iter:   7 06:31:39  -112.727943c -5.51  -3.74
iter:   8 06:32:16  -112.728060c -5.87  -3.90
iter:   9 06:32:53  -112.727902c -6.08  -4.00c
iter:  10 06:33:29  -112.728125c -6.20  -3.84
iter:  11 06:34:02  -112.727850c -6.46  -4.04c
iter:  12 06:34:34  -112.727790c -6.58  -4.27c
iter:  13 06:35:05  -112.727745c -7.06  -4.42c
iter:  14 06:35:37  -112.727754c -7.19  -4.52c
iter:  15 06:36:08  -112.727660c -7.20  -4.63c
iter:  16 06:36:40  -112.727759c -7.53c -4.60c

Converged after 16 iterations.

Dipole moment: (-1.885938, -0.665324, 0.029963) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -199.136311
Potential:      +30.945063
External:        +0.000000
XC:             +59.288646
Entropy (-ST):   -2.122767
Local:           -2.763773
--------------------------
Free energy:   -113.789142
Extrapolated:  -112.727759

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45955    1.41484
  0   291     -0.42935    1.28255
  0   292     -0.41359    1.20857
  0   293     -0.37760    1.03168

  1   290     -0.42250    1.25074
  1   291     -0.40214    1.15319
  1   292     -0.37437    1.01557
  1   293     -0.34544    0.87161


Fermi level: -0.37126

No gap

Forces in eV/Ang:
  0 Pd    0.00073   -0.00714   -0.01720
  1 Pd    0.00484    0.00391   -0.00903
  2 Pd    0.00004   -0.00656   -0.00188
  3 Pd    0.00303   -0.01235    0.00575
  4 Pd   -0.00647   -0.00516    0.00228
  5 Pd    0.01637   -0.00708    0.00842
  6 Pd   -0.01454   -0.00350    0.01402
  7 Pd    0.00344    0.00779   -0.01384
  8 Pd   -0.00711   -0.00073    0.00024
  9 Pd    0.00463    0.01019    0.02563
 10 Pd    0.00211    0.00693   -0.00694
 11 Au    0.00881   -0.00361    0.00420
 12 Pd   -0.00440    0.00165    0.00646
 13 Pd   -0.00543    0.00425   -0.00029
 14 Pd    0.01514   -0.00527    0.00508
 15 Pd    0.00335   -0.00152   -0.00788
 16 Pd    0.01363   -0.00812   -0.02122
 17 Pd   -0.00064    0.00941   -0.01661
 18 Pd    0.00456   -0.00195   -0.00418
 19 Pd    0.00362   -0.00081   -0.00483
 20 Au   -0.00984    0.00462   -0.00196
 21 Pd    0.00001    0.01132    0.00777
 22 Au    0.00209   -0.00820   -0.00342
 23 Au    0.00783    0.00127   -0.01815
 24 Au   -0.00515    0.00729    0.01550
 25 Pd    0.00203    0.01102    0.01415
 26 Pd    0.02136   -0.00275    0.00338
 27 Pd    0.01249    0.00057    0.00468
 28 Au   -0.00950    0.01046    0.02287
 29 Pd   -0.01276    0.01116   -0.00821
 30 Pd   -0.01502    0.00128   -0.01186
 31 Au   -0.00213    0.00388    0.00280
 32 Pd   -0.00879   -0.01164   -0.00259
 33 Pd   -0.00059   -0.00371   -0.02467
 34 Pd   -0.00688   -0.01623   -0.00736
 35 Pd   -0.00589   -0.00091   -0.01023
 36 Pd   -0.00446   -0.00301   -0.00635
 37 Pd   -0.00332   -0.00283   -0.00106
 38 Au   -0.00414   -0.00384    0.00586

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.437    14.437   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     67.826    67.826   1.4% ||
Hamiltonian:                                13.970     0.053   0.0% |
 Atomic:                                     5.115     4.448   0.1% |
  XC Correction:                             0.667     0.667   0.0% |
 Calculate atomic Hamiltonians:              4.906     4.906   0.1% |
 Communicate:                                0.012     0.012   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.037     0.037   0.0% |
 XC 3D grid:                                 3.845     3.845   0.1% |
LCAO initialization:                        48.263     0.325   0.0% |
 LCAO eigensolver:                           4.218     0.002   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  DenseAtomicCorrection:                     0.018     0.018   0.0% |
  Distribute overlap matrix:                 0.113     0.113   0.0% |
  Orbital Layouts:                           0.265     0.265   0.0% |
  Potential matrix:                          3.770     3.770   0.1% |
  Sum over cells:                            0.027     0.027   0.0% |
 LCAO to grid:                              42.708    42.708   0.9% |
 Set positions (LCAO WFS):                   1.012     0.234   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.507     0.507   0.0% |
  ST tci:                                    0.207     0.207   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.562     0.562   0.0% |
Redistribute:                                0.023     0.023   0.0% |
SCF-cycle:                                4595.266   191.338   4.0% |-|
 Davidson:                                3806.629   738.476  15.5% |-----|
  Apply H:                                 357.151   349.127   7.3% |--|
   HMM T:                                    8.024     8.024   0.2% |
  Subspace diag:                           647.360     0.034   0.0% |
   calc_h_matrix:                          472.860   115.931   2.4% ||
    Apply H:                               356.930   348.770   7.3% |--|
     HMM T:                                  8.159     8.159   0.2% |
   diagonalize:                             14.424    14.424   0.3% |
   rotate_psi:                             160.043   160.043   3.4% ||
  calc. matrices:                         1419.853   706.278  14.8% |-----|
   Apply H:                                713.575   697.588  14.6% |-----|
    HMM T:                                  15.987    15.987   0.3% |
  diagonalize:                             331.114   331.114   6.9% |--|
  rotate_psi:                              312.675   312.675   6.6% |--|
 Density:                                  349.248     0.008   0.0% |
  Atomic density matrices:                   0.986     0.986   0.0% |
  Mix:                                     138.351   138.351   2.9% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          209.800   209.794   4.4% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              233.506     1.236   0.0% |
  Atomic:                                   45.310    30.582   0.6% |
   XC Correction:                           14.728    14.728   0.3% |
  Calculate atomic Hamiltonians:           103.920   103.920   2.2% ||
  Communicate:                               0.716     0.716   0.0% |
  Poisson:                                   0.715     0.715   0.0% |
  XC 3D grid:                               81.608    81.608   1.7% ||
 Orthonormalize:                            14.546     0.003   0.0% |
  calc_s_matrix:                             2.592     2.592   0.1% |
  inverse-cholesky:                          0.302     0.302   0.0% |
  projections:                               8.038     8.038   0.2% |
  rotate_psi_s:                              3.612     3.612   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.285    29.285   0.6% |
-------------------------------------------------------------------
Total:                                              4769.634 100.0%

Memory usage: 925.79 MiB
Date: Mon Mar 27 06:36:50 2023
