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

User:   lacmarco@node062.cluster
Date:   Sat Mar 25 18:25:23 2023
Arch:   x86_64
Pid:    77742
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: -7870601.771367

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 172.15 MiB
  Calculator: 459.91 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: 395.17 MiB
      Arrays psit_nG: 180.69 MiB
      Eigensolver: 201.77 MiB
      Projections: 1.82 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 38
Number of atomic orbitals: 435
Number of bands in calculation: 348
Number of valence electrons: 573
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 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 Au     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 Au     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 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 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:26:46  -141.151766
iter:   2 18:27:15  -131.862245  -1.32  -1.21
iter:   3 18:27:46  -126.539798  -1.55  -1.27
iter:   4 18:28:20  -131.105020  -0.60  -1.31
iter:   5 18:28:54  -117.352376  -1.25  -1.51
iter:   6 18:29:29  -112.841409  -2.06  -1.75
iter:   7 18:30:02  -111.237540  -2.22  -1.82
iter:   8 18:30:36  -110.092820  -2.48  -1.85
iter:   9 18:31:10  -109.761881  -2.44  -1.95
iter:  10 18:31:43  -109.393909  -2.46  -2.02
iter:  11 18:32:17  -109.275398  -2.97  -2.18
iter:  12 18:32:51  -109.120240c -3.13  -2.23
iter:  13 18:33:25  -108.905751  -3.02  -2.31
iter:  14 18:33:59  -108.849335c -3.14  -2.51
iter:  15 18:34:33  -108.886321c -3.62  -2.67
iter:  16 18:35:11  -108.829857c -3.99  -2.66
iter:  17 18:35:51  -108.816961c -4.17  -2.80
iter:  18 18:36:27  -108.815595c -4.43  -2.91
iter:  19 18:37:02  -108.816816c -4.28  -2.97
iter:  20 18:37:37  -108.815427c -4.64  -3.05
iter:  21 18:38:12  -108.815240c -5.25  -3.17
iter:  22 18:38:48  -108.816643c -4.88  -3.26
iter:  23 18:39:23  -108.814509c -5.23  -3.29
iter:  24 18:39:57  -108.814373c -5.52  -3.56
iter:  25 18:40:33  -108.813967c -5.64  -3.68
iter:  26 18:41:08  -108.814151c -6.10  -3.83
iter:  27 18:41:42  -108.813548c -5.92  -3.91
iter:  28 18:42:30  -108.813535c -6.64  -4.12c
iter:  29 18:43:15  -108.813504c -6.67  -4.15c
iter:  30 18:43:50  -108.813488c -6.68  -4.22c
iter:  31 18:44:25  -108.813534c -7.17  -4.40c
iter:  32 18:45:02  -108.813522c -7.45c -4.49c

Converged after 32 iterations.

Dipole moment: (-1.036274, -1.182497, 0.094621) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -181.739754
Potential:      +18.796524
External:        +0.000000
XC:             +58.137345
Entropy (-ST):   -2.187084
Local:           -2.914095
--------------------------
Free energy:   -109.907064
Extrapolated:  -108.813522

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.51627    1.45282
  0   285     -0.48047    1.29973
  0   286     -0.46678    1.23626
  0   287     -0.44124    1.11260

  1   284     -0.50122    1.39100
  1   285     -0.48476    1.31913
  1   286     -0.44503    1.13130
  1   287     -0.43070    1.06034


Fermi level: -0.41862

No gap

Forces in eV/Ang:
  0 Pd    0.24645    0.04639    0.59780
  1 Pd    0.11953   -0.15164    0.19077
  2 Pd   -0.10688    0.03718    0.03531
  3 Pd    0.15050    0.07865   -0.11519
  4 Au   -0.28155    0.03090   -0.66075
  5 Pd   -0.15242   -0.11293   -0.24216
  6 Au    0.08560    0.17877   -0.10265
  7 Pd   -0.25740   -0.21644   -0.23036
  8 Pd    0.28782    0.09560    0.09520
  9 Au    0.12450   -0.22338    0.07846
 10 Pd   -0.21447    0.02396    0.04536
 11 Pd    0.02037    0.00151    0.05428
 12 Pd    0.13454    0.12473   -0.06114
 13 Au   -0.11269   -0.10042   -0.20306
 14 Pd    0.04710    0.09385    0.14880
 15 Pd   -0.19561    0.04774   -0.16215
 16 Pd   -0.37768   -0.15852   -0.05759
 17 Au    0.10628    0.31784   -0.16664
 18 Au    0.33388   -0.27126    0.76368
 19 Pd    0.37978    0.11332    0.21915
 20 Pd    0.15717   -0.06742   -0.06673
 21 Pd   -0.18279   -0.04131   -0.13064
 22 Pd   -0.05233   -0.07026   -0.21908
 23 Au   -0.24866   -0.00958    0.36690
 24 Pd    0.07232    0.09111    0.13415
 25 Pd   -0.10935   -0.10036   -0.01427
 26 Pd    0.01043    0.10080   -0.09481
 27 Pd   -0.11076    0.14846   -0.44642
 28 Pd    0.07386   -0.10330   -0.07906
 29 Pd   -0.03073   -0.05728    0.16036
 30 Pd   -0.10843    0.13102    0.07791
 31 Pd    0.21316   -0.15869    0.07919
 32 Pd    0.10434   -0.06734    0.16484
 33 Pd   -0.05939    0.15020   -0.06148
 34 Pd    0.07769   -0.00209    0.39183
 35 Pd    0.11173   -0.20059    0.02361
 36 Pd   -0.14727    0.26751   -0.08159
 37 Pd   -0.11276    0.04069   -0.39264

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304294    0.004639   10.128794    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086435    2.183048   10.088091    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576712    4.033774   10.891770    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807617    1.839709   10.876720    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.251494    3.666777   11.641389    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469574    1.454182   11.683249    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.980458    3.315195   12.516425    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151325    1.077462   12.503654    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718765    2.940509   13.355435    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.907601    0.710399   13.353761    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.360786    2.566976   14.169676    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589437    0.366520   14.170568    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087935    2.210685   14.978252    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.268380   -0.010042   14.964059    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797277    1.841228   15.818470    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567839    4.034829   15.787376    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.447048    1.449623   16.617057    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.290276    3.695470   16.606151    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.210453    1.071980   17.518409    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009876    3.308650   17.463956    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910868    0.725996   18.254593    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671705    2.926818   18.248203    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582167    0.359343   19.058584    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.357367    2.563622   19.117182    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876546    4.405535   10.082429    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.653212    6.584600   10.067587    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383276    6.238347   10.878759    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.063406    5.876745   11.662823    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.774116    5.485200   12.518784    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.481743    5.123433   13.361951    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.166222    4.775895   14.172931    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.685463    6.578767   14.992284    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.879748    4.389690   15.000850    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.376293    6.243287   15.797442    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.082250    5.861690   16.661999    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777904    5.475471   17.444402    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470090    5.155912   18.253108    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.165789    4.766861   19.041227    ( 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 18:45:56  -113.466240  -1.46
iter:   2 18:46:31  -131.029424  -1.47  -1.90
iter:   3 18:47:06  -111.328111  -1.91  -1.57
iter:   4 18:47:41  -109.512694  -2.40  -2.06
iter:   5 18:48:15  -109.360058  -2.92  -2.34
iter:   6 18:48:50  -109.360918c -3.19  -2.40
iter:   7 18:49:24  -109.101211c -3.47  -2.41
iter:   8 18:50:00  -109.087302c -3.88  -2.79
iter:   9 18:50:34  -109.080046c -3.85  -2.90
iter:  10 18:51:09  -109.078129c -4.64  -3.05
iter:  11 18:51:44  -109.076995c -4.72  -3.11
iter:  12 18:52:18  -109.079879c -4.60  -3.19
iter:  13 18:52:53  -109.077402c -4.98  -3.16
iter:  14 18:53:28  -109.075610c -5.40  -3.33
iter:  15 18:54:02  -109.074962c -5.18  -3.49
iter:  16 18:54:37  -109.074861c -5.28  -3.68
iter:  17 18:55:11  -109.074699c -5.84  -3.77
iter:  18 18:55:46  -109.074443c -6.06  -3.84
iter:  19 18:56:20  -109.075001c -6.17  -3.87
iter:  20 18:56:53  -109.074281c -6.23  -3.77
iter:  21 18:57:27  -109.074247c -6.69  -4.07c
iter:  22 18:58:01  -109.074239c -6.86  -4.21c
iter:  23 18:58:36  -109.074269c -6.83  -4.29c
iter:  24 18:59:10  -109.074263c -6.99  -4.41c
iter:  25 18:59:44  -109.074385c -7.18  -4.45c
iter:  26 19:00:18  -109.074326c -7.44c -4.43c

Converged after 26 iterations.

Dipole moment: (-1.043724, -1.306628, 0.108558) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -184.190243
Potential:      +20.575375
External:        +0.000000
XC:             +58.567049
Entropy (-ST):   -2.182361
Local:           -2.935327
--------------------------
Free energy:   -110.165507
Extrapolated:  -109.074326

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.52385    1.44869
  0   285     -0.49261    1.31566
  0   286     -0.47463    1.23261
  0   287     -0.44891    1.10792

  1   284     -0.50991    1.39131
  1   285     -0.48625    1.28677
  1   286     -0.44983    1.11246
  1   287     -0.44046    1.06601


Fermi level: -0.42724

No gap

Forces in eV/Ang:
  0 Pd    0.14338    0.02187    0.19203
  1 Pd    0.14832   -0.08606    0.12644
  2 Pd   -0.06244    0.04080   -0.00909
  3 Pd    0.05418    0.03124   -0.00083
  4 Au   -0.07002   -0.01611   -0.29700
  5 Pd   -0.13662    0.01093   -0.15324
  6 Au   -0.10076   -0.00287    0.06023
  7 Pd   -0.01615    0.12189    0.08925
  8 Pd    0.00904   -0.05682   -0.00815
  9 Au   -0.00548    0.06892   -0.01983
 10 Pd    0.05472    0.00207   -0.03459
 11 Pd   -0.01770   -0.01809   -0.06064
 12 Pd   -0.03594   -0.06771    0.03141
 13 Au    0.10985    0.03512    0.12982
 14 Pd   -0.06744    0.02391   -0.04628
 15 Pd    0.03583   -0.00847    0.02806
 16 Pd    0.14938    0.02856    0.05008
 17 Au   -0.03096   -0.22768    0.05108
 18 Au   -0.00144    0.07533    0.27552
 19 Pd    0.06139   -0.00956    0.14750
 20 Pd    0.10622   -0.02156    0.01980
 21 Pd    0.01715    0.00614    0.00337
 22 Pd   -0.03060   -0.00304   -0.08540
 23 Au   -0.18573    0.06395   -0.00800
 24 Pd    0.04620   -0.01119    0.01481
 25 Pd    0.07210   -0.03214    0.00140
 26 Pd   -0.06106    0.06072   -0.07598
 27 Pd   -0.21121   -0.09400   -0.14584
 28 Pd    0.00988    0.00172    0.06247
 29 Pd    0.11052   -0.05342   -0.01043
 30 Pd   -0.01676    0.01504   -0.16844
 31 Pd   -0.07674    0.03703    0.01274
 32 Pd   -0.04621    0.02916    0.01142
 33 Pd   -0.01964    0.01904   -0.07231
 34 Pd    0.18700    0.13023    0.11302
 35 Pd    0.10303   -0.11497    0.08273
 36 Pd   -0.08436    0.03211   -0.06913
 37 Pd   -0.14336   -0.02721   -0.20147

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328038    0.008491   10.167579    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107463    2.168701   10.108336    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.566384    4.039671   10.891594    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818087    1.845533   10.873614    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.235693    3.665638   11.588287    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449100    1.452555   11.658426    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.970525    3.319512   12.521019    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142658    1.086532   12.508421    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.727367    2.936143   13.356936    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.910188    0.712893   13.353414    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.361798    2.567852   14.166683    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587831    0.364374   14.164662    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087105    2.205763   14.980449    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278704   -0.008420   14.974436    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790363    1.846564   15.816765    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567062    4.035052   15.786533    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.455232    1.448935   16.621602    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.289310    3.676271   16.607972    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.218990    1.073998   17.571604    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.027197    3.310452   17.487485    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.927795    0.721633   18.255243    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669006    2.926481   18.245201    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577107    0.357143   19.042555    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.328452    2.571094   19.125789    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884012    4.406561   10.087718    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659065    6.578100   10.067384    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376174    6.248309   10.867110    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.035012    5.869267   11.633564    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.777236    5.482713   12.524264    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494287    5.115488   13.364876    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.161369    4.781129   14.154624    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.681759    6.579097   14.995889    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.876891    4.391454   15.006529    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372372    6.249506   15.787106    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.106858    5.877361   16.685870    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793260    5.456355   17.455007    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.456060    5.166769   18.242631    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.145537    4.764637   19.006655    ( 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 19:01:10  -110.466219  -1.94
iter:   2 19:01:44  -112.182025  -2.11  -2.14
iter:   3 19:02:23  -110.975558  -2.40  -2.04
iter:   4 19:02:59  -109.255270  -3.09  -2.10
iter:   5 19:03:34  -109.193430  -3.72  -2.71
iter:   6 19:04:09  -109.180177c -4.28  -2.89
iter:   7 19:04:44  -109.176697c -4.24  -3.01
iter:   8 19:05:20  -109.172371c -4.36  -3.14
iter:   9 19:05:55  -109.171209c -4.86  -3.28
iter:  10 19:06:30  -109.170854c -5.12  -3.39
iter:  11 19:07:06  -109.176998c -5.18  -3.42
iter:  12 19:07:41  -109.169856c -5.20  -3.25
iter:  13 19:08:16  -109.170019c -5.41  -3.65
iter:  14 19:08:53  -109.169991c -5.78  -3.80
iter:  15 19:09:44  -109.169984c -6.22  -3.92
iter:  16 19:10:36  -109.169801c -6.00  -3.96
iter:  17 19:11:25  -109.169908c -6.27  -4.12c
iter:  18 19:12:14  -109.169650c -6.69  -4.07c
iter:  19 19:13:04  -109.169692c -7.06  -4.20c
iter:  20 19:13:54  -109.169654c -6.96  -4.32c
iter:  21 19:14:44  -109.169659c -7.08  -4.44c
iter:  22 19:15:34  -109.169697c -7.26  -4.51c
iter:  23 19:16:24  -109.169708c -7.54c -4.60c

Converged after 23 iterations.

Dipole moment: (-1.199096, -1.215670, 0.098281) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -185.385883
Potential:      +21.481817
External:        +0.000000
XC:             +58.743515
Entropy (-ST):   -2.170378
Local:           -2.923968
--------------------------
Free energy:   -110.254897
Extrapolated:  -109.169708

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.53084    1.43737
  0   285     -0.50719    1.33699
  0   286     -0.48568    1.23849
  0   287     -0.45739    1.10139

  1   284     -0.51913    1.38881
  1   285     -0.49240    1.26993
  1   286     -0.45838    1.10627
  1   287     -0.45083    1.06883


Fermi level: -0.43705

No gap

Forces in eV/Ang:
  0 Pd    0.07628    0.01214   -0.01800
  1 Pd    0.12816   -0.04021    0.03441
  2 Pd   -0.02963    0.03892   -0.02139
  3 Pd   -0.01914    0.02927    0.01284
  4 Au   -0.02738   -0.06358   -0.15800
  5 Pd   -0.01034    0.03827   -0.06252
  6 Au   -0.05645    0.01659    0.06522
  7 Pd   -0.01623    0.08224    0.18417
  8 Pd   -0.06520   -0.01614   -0.01260
  9 Au   -0.04513    0.04197   -0.02293
 10 Pd    0.07109   -0.02243   -0.08241
 11 Pd    0.05423    0.01910   -0.03667
 12 Pd   -0.04207   -0.02301    0.09619
 13 Au    0.00936    0.00830    0.06779
 14 Pd   -0.01233   -0.00399   -0.04953
 15 Pd    0.06677   -0.03008   -0.00154
 16 Pd    0.11993    0.01039   -0.02475
 17 Au    0.04911   -0.07113   -0.06268
 18 Au    0.03551    0.08768    0.16279
 19 Pd   -0.07385   -0.03347    0.05411
 20 Pd    0.00799    0.01562    0.02313
 21 Pd    0.04314   -0.01519    0.03808
 22 Pd   -0.00892   -0.00407   -0.00854
 23 Au   -0.12162    0.06940    0.00647
 24 Pd    0.01053   -0.03641    0.01348
 25 Pd    0.09534   -0.00655    0.03438
 26 Pd   -0.08933    0.00929   -0.06631
 27 Pd   -0.08202   -0.06913    0.05112
 28 Pd   -0.04902    0.03955    0.06050
 29 Pd    0.03681   -0.00436   -0.08013
 30 Pd    0.02509   -0.01096   -0.03746
 31 Pd   -0.07538    0.05006    0.03200
 32 Pd   -0.07673    0.00813   -0.00184
 33 Pd    0.08736   -0.07683   -0.05797
 34 Pd    0.06715    0.00359   -0.04041
 35 Pd    0.03012    0.01870    0.05156
 36 Pd    0.00471   -0.03702   -0.03506
 37 Pd   -0.12315   -0.02786   -0.04793

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.352250    0.012488   10.188535    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136550    2.154925   10.123982    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.556400    4.048344   10.888841    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.821383    1.853383   10.872573    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.221226    3.656019   11.534266    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.437681    1.455968   11.636002    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.959740    3.326527   12.530951    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132849    1.098803   12.534499    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.725205    2.933679   13.357110    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906260    0.716538   13.351072    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369508    2.565131   14.153759    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595878    0.366549   14.157832    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082585    2.202527   14.994936    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281986   -0.008219   14.985186    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786772    1.849406   15.811025    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573781    4.031318   15.783335    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.470299    1.447677   16.618503    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.298212    3.663731   16.596311    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.232954    1.083673   17.628078    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.028348    3.307841   17.507783    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.937661    0.721351   18.257917    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671635    2.923361   18.247802    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573071    0.354580   19.031911    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.295420    2.584222   19.135880    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889483    4.402859   10.093874    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673942    6.573122   10.072332    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.360147    6.254953   10.851245    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010481    5.858456   11.623568    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.772073    5.486172   12.534178    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503906    5.111034   13.356308    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.161686    4.783480   14.143615    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.672407    6.584263   15.003371    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865851    4.392225   15.010987    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.383345    6.242456   15.773534    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.127214    5.883493   16.694677    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.805200    5.449071   17.467076    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.449336    5.169390   18.232180    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.117606    4.760249   18.980497    ( 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 19:17:38  -109.757601  -2.09
iter:   2 19:18:27  -112.863426  -2.31  -2.36
iter:   3 19:19:17  -109.666973  -2.62  -1.98
iter:   4 19:20:06  -109.243185  -3.36  -2.43
iter:   5 19:20:56  -109.251821  -3.85  -2.96
iter:   6 19:21:45  -109.236659c -4.31  -2.90
iter:   7 19:22:34  -109.228937c -4.61  -3.06
iter:   8 19:23:24  -109.226526c -4.47  -3.23
iter:   9 19:24:14  -109.226100c -4.96  -3.45
iter:  10 19:25:05  -109.227129c -5.24  -3.51
iter:  11 19:25:55  -109.225667c -5.42  -3.49
iter:  12 19:26:46  -109.225545c -5.67  -3.76
iter:  13 19:27:36  -109.226107c -5.81  -3.86
iter:  14 19:28:26  -109.225472c -6.09  -3.86
iter:  15 19:29:16  -109.225444c -6.31  -4.09c
iter:  16 19:30:06  -109.225506c -6.61  -4.17c
iter:  17 19:30:58  -109.225348c -6.78  -4.15c
iter:  18 19:31:54  -109.225342c -6.91  -4.27c
iter:  19 19:32:36  -109.225356c -7.15  -4.41c
iter:  20 19:33:11  -109.225353c -7.19  -4.52c
iter:  21 19:33:47  -109.225424c -7.39  -4.57c
iter:  22 19:34:23  -109.225416c -7.65c -4.82c

Converged after 22 iterations.

Dipole moment: (-1.664503, -1.215531, 0.099803) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -186.601887
Potential:      +22.418101
External:        +0.000000
XC:             +58.941314
Entropy (-ST):   -2.156262
Local:           -2.904813
--------------------------
Free energy:   -110.303547
Extrapolated:  -109.225416

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.53714    1.42046
  0   285     -0.52300    1.36057
  0   286     -0.49656    1.24054
  0   287     -0.46742    1.09935

  1   284     -0.52808    1.38250
  1   285     -0.50112    1.26189
  1   286     -0.46779    1.10117
  1   287     -0.46139    1.06942


Fermi level: -0.44749

No gap

Forces in eV/Ang:
  0 Pd    0.04313    0.00572   -0.03134
  1 Pd    0.05741   -0.01879    0.00715
  2 Pd   -0.01258    0.00987   -0.01618
  3 Pd   -0.01977    0.01802    0.02829
  4 Au    0.03118   -0.04484   -0.06147
  5 Pd    0.03992   -0.00370   -0.00535
  6 Au   -0.03431   -0.00914    0.03152
  7 Pd    0.00600    0.00659    0.05925
  8 Pd   -0.05424    0.02385   -0.01148
  9 Au   -0.02873    0.01696    0.02874
 10 Pd    0.01046    0.02190   -0.07189
 11 Pd    0.00291    0.03255   -0.06004
 12 Pd    0.00757   -0.03007    0.07513
 13 Au   -0.01908    0.00379    0.07186
 14 Pd    0.04024   -0.03269    0.00196
 15 Pd    0.02803   -0.01457   -0.03483
 16 Pd    0.06145    0.01758   -0.00918
 17 Au    0.00359   -0.01990   -0.03769
 18 Au   -0.04256    0.05819    0.08254
 19 Pd   -0.03795   -0.01069    0.00322
 20 Pd    0.01269    0.00529   -0.00533
 21 Pd   -0.00925   -0.01575   -0.01509
 22 Pd    0.01509   -0.00283   -0.00628
 23 Au   -0.02523    0.03388   -0.01824
 24 Pd   -0.02329   -0.00248    0.02324
 25 Pd    0.00982    0.01598    0.04499
 26 Pd   -0.00912   -0.01639   -0.02579
 27 Pd   -0.00221   -0.00305    0.05956
 28 Pd   -0.04507    0.03502    0.03184
 29 Pd   -0.01459    0.02900   -0.08318
 30 Pd    0.00318   -0.03044   -0.02759
 31 Pd   -0.00187    0.00450    0.04286
 32 Pd    0.00204   -0.01142    0.04318
 33 Pd    0.04157   -0.02817   -0.02896
 34 Pd    0.02079   -0.01119   -0.06054
 35 Pd   -0.02634    0.03905   -0.00074
 36 Pd    0.03796   -0.05267   -0.04794
 37 Pd   -0.06952   -0.01584    0.04607

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.368921    0.015054   10.197218    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.155612    2.146103   10.132584    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.550176    4.052942   10.885938    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.821454    1.859106   10.875461    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.218658    3.647096   11.501580    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.437048    1.455612   11.625083    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951054    3.328350   12.538214    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128935    1.103220   12.549357    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719253    2.936276   13.356111    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.902008    0.719309   13.354881    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372220    2.567801   14.139914    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598217    0.371491   14.146883    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082967    2.197231   15.009470    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281029   -0.007821   14.998823    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790882    1.846563   15.810229    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578595    4.028503   15.776721    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482510    1.449120   16.616776    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.301317    3.656370   16.587470    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.232982    1.093639   17.664861    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.027163    3.306362   17.517578    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.944985    0.721158   18.257644    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669840    2.920083   18.245340    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573293    0.352923   19.025173    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.278347    2.593426   19.138560    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888865    4.402080   10.100073    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679497    6.572832   10.079969    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.353811    6.256086   10.841492    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.999536    5.854852   11.623679    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.765020    5.491309   12.541703    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.505860    5.112731   13.343248    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.161102    4.780977   14.134656    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.670135    6.585609   15.012263    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.863369    4.390741   15.019798    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391332    6.238093   15.764231    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.139103    5.885593   16.693153    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.807043    5.449353   17.471607    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.450526    5.165108   18.220846    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.097235    4.756720   18.974039    ( 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 19:35:15  -109.335084  -2.50
iter:   2 19:35:51  -109.447371  -3.12  -2.73
iter:   3 19:36:25  -109.480593c -3.44  -2.56
iter:   4 19:37:01  -109.250042c -3.94  -2.51
iter:   5 19:37:36  -109.248745c -4.59  -3.22
iter:   6 19:38:11  -109.246892c -4.77  -3.30
iter:   7 19:38:47  -109.246081c -4.85  -3.43
iter:   8 19:39:21  -109.245620c -5.26  -3.63
iter:   9 19:39:56  -109.245519c -5.38  -3.76
iter:  10 19:40:31  -109.245255c -5.79  -3.93
iter:  11 19:41:07  -109.245582c -6.03  -3.88
iter:  12 19:41:41  -109.245301c -6.34  -3.96
iter:  13 19:42:17  -109.245243c -6.26  -4.04c
iter:  14 19:42:52  -109.245228c -6.49  -4.30c
iter:  15 19:43:27  -109.245227c -6.92  -4.41c
iter:  16 19:44:02  -109.245187c -7.11  -4.47c
iter:  17 19:44:38  -109.245265c -7.38  -4.58c
iter:  18 19:45:12  -109.245186c -7.37  -4.52c
iter:  19 19:45:47  -109.245220c -7.68c -4.63c

Converged after 19 iterations.

Dipole moment: (-1.697490, -1.243872, 0.104843) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -186.600965
Potential:      +22.371253
External:        +0.000000
XC:             +58.954978
Entropy (-ST):   -2.148811
Local:           -2.896080
--------------------------
Free energy:   -110.319625
Extrapolated:  -109.245220

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.53966    1.40933
  0   285     -0.53043    1.37022
  0   286     -0.50083    1.23614
  0   287     -0.47443    1.10825

  1   284     -0.53154    1.37500
  1   285     -0.50621    1.26136
  1   286     -0.47373    1.10477
  1   287     -0.46477    1.06029


Fermi level: -0.45269

No gap

Forces in eV/Ang:
  0 Pd    0.00482   -0.00097   -0.03081
  1 Pd    0.00754   -0.00474   -0.02523
  2 Pd    0.00725   -0.00986   -0.00706
  3 Pd    0.00951   -0.00128    0.04030
  4 Au    0.02980   -0.01285   -0.02128
  5 Pd    0.03303   -0.00843    0.00399
  6 Au   -0.00338   -0.01482    0.02750
  7 Pd    0.00979   -0.02493    0.01391
  8 Pd   -0.03268    0.03422   -0.01814
  9 Au   -0.00898    0.00459    0.02827
 10 Pd   -0.01161    0.02332   -0.04397
 11 Pd    0.00304    0.02470   -0.03061
 12 Pd    0.02081   -0.02201    0.04506
 13 Au   -0.01865    0.00815    0.02289
 14 Pd    0.04693   -0.02713    0.01067
 15 Pd    0.00852    0.00079   -0.03774
 16 Pd   -0.00142    0.01162   -0.01531
 17 Au    0.00756    0.02982   -0.02126
 18 Au   -0.02482    0.01788    0.03866
 19 Pd   -0.02835    0.00693   -0.00774
 20 Pd   -0.01216   -0.01046   -0.00817
 21 Pd   -0.02598    0.00405   -0.03402
 22 Pd    0.02456   -0.01012   -0.00843
 23 Au    0.00323    0.00808   -0.00032
 24 Pd   -0.03196    0.01215    0.02329
 25 Pd   -0.00991    0.01037    0.03870
 26 Pd    0.02022   -0.01661   -0.00777
 27 Pd    0.03770    0.02436    0.04002
 28 Pd   -0.03855    0.01066    0.02753
 29 Pd   -0.01733    0.02237   -0.06002
 30 Pd   -0.01261   -0.01558   -0.00527
 31 Pd    0.00954   -0.00826    0.03857
 32 Pd    0.01499   -0.02719    0.02262
 33 Pd    0.03215   -0.00466   -0.02756
 34 Pd   -0.04539   -0.04342   -0.01354
 35 Pd   -0.01699    0.03243   -0.00632
 36 Pd    0.00579   -0.02126   -0.05303
 37 Pd   -0.00322    0.00091    0.04183

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.377224    0.016092   10.197941    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.165396    2.141255   10.133360    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.548291    4.053713   10.883769    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.823467    1.861357   10.882247    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.220928    3.641774   11.483082    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.440021    1.454567   11.619867    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.946465    3.327076   12.545565    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128530    1.102604   12.558225    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712499    2.941515   13.353056    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899085    0.721628   13.359912    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372256    2.571910   14.128154    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599711    0.376633   14.138134    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085584    2.191621   15.021672    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279055   -0.006192   15.008054    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798319    1.842026   15.810834    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582035    4.027464   15.769190    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488157    1.451456   16.614208    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.303643    3.655946   16.581376    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.230074    1.100532   17.687134    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.023091    3.306683   17.521732    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.946807    0.719383   18.256678    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.665781    2.919550   18.239771    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576520    0.350761   19.020619    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.270262    2.598704   19.139793    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884627    4.403313   10.105858    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681190    6.573750   10.088320    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.353439    6.254826   10.835857    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.998686    5.855948   11.627979    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.756933    5.494690   12.549151    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.505332    5.115884   13.329781    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.158970    4.778143   14.129164    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669659    6.585425   15.021198    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.863793    4.386559   15.026149    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.399022    6.235777   15.755969    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.138677    5.881204   16.692014    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.806584    5.452939   17.473410    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.450718    5.161014   18.208416    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.087794    4.755297   18.975204    ( 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 19:46:40  -109.260781  -2.79
iter:   2 19:47:14  -109.265404  -3.75  -3.21
iter:   3 19:47:50  -109.268793c -4.22  -3.14
iter:   4 19:48:29  -109.256620c -4.61  -3.05
iter:   5 19:49:04  -109.255757c -4.94  -3.43
iter:   6 19:49:39  -109.255316c -4.99  -3.49
iter:   7 19:50:16  -109.255120c -5.26  -3.68
iter:   8 19:50:52  -109.254978c -5.66  -3.85
iter:   9 19:51:27  -109.254765c -5.79  -3.97
iter:  10 19:52:02  -109.255010c -5.96  -3.92
iter:  11 19:52:44  -109.254674c -6.39  -4.04c
iter:  12 19:53:24  -109.254670c -6.57  -4.26c
iter:  13 19:53:59  -109.254616c -6.63  -4.39c
iter:  14 19:54:35  -109.254656c -6.97  -4.49c
iter:  15 19:55:18  -109.254645c -7.26  -4.57c
iter:  16 19:55:58  -109.254709c -7.36  -4.65c
iter:  17 19:56:34  -109.254650c -7.57c -4.62c

Converged after 17 iterations.

Dipole moment: (-1.641814, -1.352201, 0.117565) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -186.437683
Potential:      +22.214770
External:        +0.000000
XC:             +58.934686
Entropy (-ST):   -2.145109
Local:           -2.893869
--------------------------
Free energy:   -110.327205
Extrapolated:  -109.254650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54053    1.40541
  0   285     -0.53254    1.37150
  0   286     -0.50160    1.23119
  0   287     -0.47779    1.11587

  1   284     -0.53171    1.36793
  1   285     -0.50833    1.26279
  1   286     -0.47686    1.11129
  1   287     -0.46439    1.04938


Fermi level: -0.45451

No gap

Forces in eV/Ang:
  0 Pd   -0.01332   -0.00127   -0.01165
  1 Pd   -0.00904    0.00373   -0.01518
  2 Pd    0.00794   -0.00996   -0.00560
  3 Pd    0.00955   -0.00825    0.02853
  4 Au    0.02921    0.00607   -0.00196
  5 Pd    0.02248   -0.00509    0.00202
  6 Au   -0.00586   -0.01686   -0.00026
  7 Pd    0.00692   -0.01951   -0.02217
  8 Pd    0.00341    0.02169   -0.00590
  9 Au    0.00894   -0.01657    0.02529
 10 Pd   -0.01030    0.01399   -0.01017
 11 Pd    0.00510    0.01368   -0.00990
 12 Pd    0.01027   -0.00987    0.01907
 13 Au   -0.01460    0.00123    0.01285
 14 Pd    0.02209   -0.00971    0.00668
 15 Pd   -0.00057    0.01100   -0.03589
 16 Pd   -0.01642    0.01236   -0.00460
 17 Au   -0.00620    0.02035    0.00128
 18 Au   -0.02711   -0.01646    0.01290
 19 Pd   -0.00452    0.00540   -0.00396
 20 Pd   -0.00818   -0.00482   -0.00454
 21 Pd   -0.01116    0.00721   -0.02600
 22 Pd    0.01416    0.00165   -0.01085
 23 Au    0.00264   -0.00188    0.00648
 24 Pd   -0.01979    0.00766    0.02842
 25 Pd   -0.01480    0.00112    0.03210
 26 Pd    0.02845   -0.00681    0.00239
 27 Pd    0.03803    0.02346    0.01616
 28 Pd   -0.00901   -0.00612    0.01731
 29 Pd   -0.01007    0.01474   -0.02054
 30 Pd   -0.00688    0.00078   -0.00269
 31 Pd    0.00902   -0.01440    0.01226
 32 Pd    0.00419   -0.01398    0.01560
 33 Pd    0.00378    0.01529   -0.02392
 34 Pd   -0.03397   -0.02015    0.00283
 35 Pd   -0.02371    0.01135   -0.00509
 36 Pd   -0.00172   -0.00430   -0.03659
 37 Pd    0.01806   -0.00013    0.03303

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.143    18.142   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     73.605    73.605   1.3% ||
Hamiltonian:                                12.394     0.080   0.0% |
 Atomic:                                     3.098     2.281   0.0% |
  XC Correction:                             0.817     0.817   0.0% |
 Calculate atomic Hamiltonians:              5.293     5.293   0.1% |
 Communicate:                                0.004     0.004   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 3.865     3.865   0.1% |
LCAO initialization:                        42.299     0.241   0.0% |
 LCAO eigensolver:                           5.280     0.001   0.0% |
  Calculate projections:                     0.012     0.012   0.0% |
  DenseAtomicCorrection:                     0.012     0.012   0.0% |
  Distribute overlap matrix:                 3.185     3.185   0.1% |
  Orbital Layouts:                           0.170     0.170   0.0% |
  Potential matrix:                          1.880     1.880   0.0% |
  Sum over cells:                            0.020     0.020   0.0% |
 LCAO to grid:                              34.985    34.985   0.6% |
 Set positions (LCAO WFS):                   1.792     1.378   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.280     0.280   0.0% |
  ST tci:                                    0.103     0.103   0.0% |
  mktci:                                     0.029     0.029   0.0% |
PWDescriptor:                                0.375     0.375   0.0% |
Redistribute:                                0.062     0.062   0.0% |
SCF-cycle:                                5308.045   123.214   2.2% ||
 Davidson:                                4474.736   854.414  15.6% |-----|
  Apply H:                                 490.541   480.156   8.8% |---|
   HMM T:                                   10.385    10.385   0.2% |
  Subspace diag:                           800.562     0.039   0.0% |
   calc_h_matrix:                          601.886   112.940   2.1% ||
    Apply H:                               488.946   478.318   8.7% |--|
     HMM T:                                 10.628    10.628   0.2% |
   diagonalize:                             17.012    17.012   0.3% |
   rotate_psi:                             181.625   181.625   3.3% ||
  calc. matrices:                         1661.125   698.242  12.7% |----|
   Apply H:                                962.883   942.520  17.2% |------|
    HMM T:                                  20.362    20.362   0.4% |
  diagonalize:                             333.088   333.088   6.1% |-|
  rotate_psi:                              335.007   335.007   6.1% |-|
 Density:                                  433.165     0.008   0.0% |
  Atomic density matrices:                   2.447     2.447   0.0% |
  Mix:                                     167.875   167.875   3.1% ||
  Multipole moments:                         0.111     0.111   0.0% |
  Pseudo density:                          262.723   262.716   4.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              261.752     1.877   0.0% |
  Atomic:                                   44.770    25.305   0.5% |
   XC Correction:                           19.465    19.465   0.4% |
  Calculate atomic Hamiltonians:           129.126   129.126   2.4% ||
  Communicate:                               0.952     0.952   0.0% |
  Poisson:                                   0.962     0.962   0.0% |
  XC 3D grid:                               84.064    84.064   1.5% ||
 Orthonormalize:                            15.178     0.003   0.0% |
  calc_s_matrix:                             2.321     2.321   0.0% |
  inverse-cholesky:                          0.217     0.217   0.0% |
  projections:                               8.636     8.636   0.2% |
  rotate_psi_s:                              4.002     4.002   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      27.380    27.380   0.5% |
-------------------------------------------------------------------
Total:                                              5482.303 100.0%

Memory usage: 897.48 MiB
Date: Sat Mar 25 19:56:46 2023
