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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 07:12:04 2023
Arch:   x86_64
Pid:    3514
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -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: 176.31 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

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

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 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 Au     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 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 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 Au     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 Pd     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 07:14:15  -144.367932
iter:   2 07:14:56  -134.706718  -1.34  -1.21
iter:   3 07:15:36  -137.822950  -1.39  -1.27
iter:   4 07:16:14  -153.114295  -0.91  -1.28
iter:   5 07:16:54  -129.740451  -0.69  -1.29
iter:   6 07:17:35  -116.452863  -1.67  -1.70
iter:   7 07:18:15  -113.868883  -1.87  -1.80
iter:   8 07:18:55  -113.930207  -2.47  -1.82
iter:   9 07:19:36  -114.068650c -2.23  -1.88
iter:  10 07:20:16  -112.156160  -2.41  -1.95
iter:  11 07:20:55  -111.843758  -2.67  -2.10
iter:  12 07:21:35  -111.874857  -3.06  -2.16
iter:  13 07:22:16  -111.722001c -3.16  -2.20
iter:  14 07:22:56  -111.658929c -3.08  -2.25
iter:  15 07:23:36  -111.627023c -3.16  -2.35
iter:  16 07:24:15  -111.587983c -3.65  -2.42
iter:  17 07:24:55  -111.585543c -3.68  -2.54
iter:  18 07:25:35  -111.572609c -3.78  -2.58
iter:  19 07:26:15  -111.584695c -3.78  -2.74
iter:  20 07:26:56  -111.555619c -4.44  -2.74
iter:  21 07:27:36  -111.555376c -4.40  -2.94
iter:  22 07:28:16  -111.550114c -4.33  -3.08
iter:  23 07:28:56  -111.549705c -4.79  -3.33
iter:  24 07:29:36  -111.548884c -5.62  -3.43
iter:  25 07:30:15  -111.548815c -5.08  -3.51
iter:  26 07:30:53  -111.550946c -5.71  -3.62
iter:  27 07:31:33  -111.549274c -5.80  -3.50
iter:  28 07:32:14  -111.549500c -6.25  -3.79
iter:  29 07:32:54  -111.549356c -6.20  -3.81
iter:  30 07:33:32  -111.549539c -6.96  -3.95
iter:  31 07:34:14  -111.549441c -6.39  -3.96
iter:  32 07:34:55  -111.549246c -6.35  -4.12c
iter:  33 07:35:32  -111.549412c -6.62  -3.82
iter:  34 07:36:13  -111.549297c -7.21  -4.27c
iter:  35 07:36:54  -111.549295c -6.86  -4.37c
iter:  36 07:37:34  -111.549245c -7.55c -4.53c

Converged after 36 iterations.

Dipole moment: (1.786966, 0.868347, -0.025319) |e|*Ang

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

Kinetic:       -179.279696
Potential:      +15.966368
External:        +0.000000
XC:             +55.665181
Entropy (-ST):   -2.177477
Local:           -2.812359
--------------------------
Free energy:   -112.637983
Extrapolated:  -111.549245

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38943    1.41310
  0   291     -0.34730    1.22481
  0   292     -0.33439    1.16271
  0   293     -0.31817    1.08288

  1   290     -0.36505    1.30719
  1   291     -0.35681    1.26944
  1   292     -0.33380    1.15981
  1   293     -0.30649    1.02467


Fermi level: -0.30156

No gap

Forces in eV/Ang:
  0 Au    0.18749   -0.10926   -0.00739
  1 Pd    0.28853   -0.00370    0.29416
  2 Pd   -0.21266    0.21378   -0.00833
  3 Pd   -0.19024    0.10862    0.05020
  4 Au    0.08264    0.19335   -0.60533
  5 Au   -0.23594   -0.01338   -0.73082
  6 Pd    0.09661    0.00532   -0.29745
  7 Pd    0.15850   -0.11944    0.02225
  8 Pd   -0.02928    0.15276   -0.01998
  9 Pd   -0.07865   -0.08524   -0.11089
 10 Pd   -0.04117    0.14140    0.38310
 11 Au   -0.00152    0.00437    0.03424
 12 Au   -0.16466   -0.25525   -0.00495
 13 Pd    0.08103    0.08662   -0.13506
 14 Pd    0.02314    0.08293    0.15610
 15 Pd    0.01672   -0.11342    0.02754
 16 Pd    0.10683    0.38065    0.07541
 17 Pd   -0.10292   -0.25143    0.22935
 18 Pd    0.17143    0.18206    0.41223
 19 Pd    0.10858   -0.14913    0.54806
 20 Pd   -0.04898    0.02501    0.07403
 21 Pd    0.01344   -0.05248   -0.08348
 22 Pd   -0.00895    0.14918    0.08932
 23 Pd    0.02040    0.05160   -0.25616
 24 Pd    0.05805   -0.10742    0.29869
 25 Pd    0.15744   -0.02172    0.15417
 26 Pd   -0.26483   -0.01435   -0.13677
 27 Pd    0.04939   -0.27937   -0.19328
 28 Pd    0.03577    0.01541   -0.09231
 29 Pd   -0.22758   -0.10429   -0.02896
 30 Pd   -0.01866   -0.02294   -0.13395
 31 Pd    0.00569    0.00129   -0.06177
 32 Au    0.29570    0.06377   -0.18114
 33 Au   -0.31890   -0.03491    0.13178
 34 Au    0.15901    0.07024    0.37943
 35 Pd    0.22975    0.05775    0.42476
 36 Pd   -0.06950   -0.16516    0.03066
 37 Pd   -0.15219   -0.06793   -0.30071
 38 Pd   -0.18442   -0.01624   -0.45244

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.298398   -0.010926   10.068275    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103334    2.197842   10.098430    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.566134    4.051433   10.887406    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.773543    1.842705   10.893259    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.287913    3.683021   11.646931    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.461223    1.464136   11.634383    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.981558    3.297850   12.496944    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.192915    1.087162   12.528914    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687056    2.946225   13.343917    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887286    0.724213   13.334826    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378115    2.578721   14.203451    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587248    0.366806   14.168564    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.058016    2.172687   14.983871    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287752    0.008662   14.970860    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794881    1.840136   15.819201    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589072    4.018713   15.806344    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495499    1.503539   16.630357    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.269357    3.638544   16.645751    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194208    1.117312   17.483264    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982756    3.282405   17.496847    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890253    0.735239   18.268669    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691328    2.925701   18.252918    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586505    0.381286   19.089423    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384273    2.569740   19.054875    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875119    4.385682   10.098883    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679891    6.592463   10.084431    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.355749    6.226833   10.874562    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.079420    5.833962   11.688137    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.770307    5.497071   12.517459    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.462059    5.118732   13.343019    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175199    4.760499   14.151745    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664716    6.594765   14.978188    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.898884    4.402801   14.966251    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.350342    6.224776   15.816769    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.090382    5.868923   16.660759    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789705    5.501305   17.484517    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477866    5.112646   18.264332    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.161846    4.756000   19.050420    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.953455    6.959380   19.035248    ( 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 07:38:44  -117.824817  -1.43
iter:   2 07:39:24  -127.858348  -1.48  -1.83
iter:   3 07:40:03  -115.879265  -1.79  -1.66
iter:   4 07:40:43  -112.475205  -2.51  -1.95
iter:   5 07:41:24  -112.245096  -2.77  -2.29
iter:   6 07:42:04  -111.864063  -3.38  -2.30
iter:   7 07:42:43  -111.866742  -3.50  -2.65
iter:   8 07:43:24  -111.814698c -3.86  -2.66
iter:   9 07:44:04  -111.811751c -4.02  -2.86
iter:  10 07:44:43  -111.803757c -4.42  -2.96
iter:  11 07:45:22  -111.800448c -4.75  -3.06
iter:  12 07:46:02  -111.799472c -4.52  -3.15
iter:  13 07:46:42  -111.799621c -4.96  -3.35
iter:  14 07:47:22  -111.800947c -5.23  -3.39
iter:  15 07:48:02  -111.798896c -5.28  -3.48
iter:  16 07:48:43  -111.799884c -5.54  -3.58
iter:  17 07:49:23  -111.799043c -5.46  -3.62
iter:  18 07:50:02  -111.798587c -5.80  -3.76
iter:  19 07:50:42  -111.798576c -6.31  -3.90
iter:  20 07:51:23  -111.798232c -6.18  -3.99
iter:  21 07:52:03  -111.798488c -6.50  -4.03c
iter:  22 07:52:42  -111.798323c -6.91  -4.15c
iter:  23 07:53:22  -111.798384c -6.97  -4.20c
iter:  24 07:54:02  -111.798525c -6.64  -4.29c
iter:  25 07:54:41  -111.798519c -7.15  -4.52c
iter:  26 07:55:22  -111.798550c -7.23  -4.60c
iter:  27 07:56:02  -111.798430c -7.31  -4.65c
iter:  28 07:56:40  -111.798529c -7.76c -4.61c

Converged after 28 iterations.

Dipole moment: (1.187473, 0.827351, -0.023962) |e|*Ang

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

Kinetic:       -184.287658
Potential:      +20.225612
External:        +0.000000
XC:             +56.182979
Entropy (-ST):   -2.175471
Local:           -2.831726
--------------------------
Free energy:   -112.886265
Extrapolated:  -111.798529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39510    1.41100
  0   291     -0.35247    1.21999
  0   292     -0.33643    1.14247
  0   293     -0.32447    1.08348

  1   290     -0.36651    1.28566
  1   291     -0.35675    1.24027
  1   292     -0.33347    1.12794
  1   293     -0.30740    0.99833


Fermi level: -0.30774

No gap

Forces in eV/Ang:
  0 Au    0.20222   -0.08297    0.00238
  1 Pd    0.14995   -0.07440    0.09057
  2 Pd   -0.06993    0.06410   -0.03897
  3 Pd   -0.02674    0.01803    0.00294
  4 Au   -0.12590   -0.05828   -0.27081
  5 Au   -0.02946    0.02123   -0.28068
  6 Pd   -0.03520   -0.01388    0.10863
  7 Pd   -0.17093    0.05787   -0.03537
  8 Pd    0.07359   -0.10369   -0.05572
  9 Pd    0.05422    0.02990    0.04976
 10 Pd   -0.03456    0.04724   -0.17231
 11 Au    0.03347    0.03164   -0.08902
 12 Au    0.10723    0.12665    0.08169
 13 Pd   -0.08587   -0.05620    0.04487
 14 Pd   -0.06518    0.03091    0.02124
 15 Pd   -0.04537    0.01552    0.03705
 16 Pd    0.00773   -0.11208    0.03092
 17 Pd    0.15201    0.06302   -0.01462
 18 Pd    0.17927    0.05268    0.18246
 19 Pd    0.08515    0.00490    0.20402
 20 Pd   -0.00846   -0.00625    0.13391
 21 Pd   -0.02253   -0.02602    0.04016
 22 Pd   -0.08894    0.09069    0.01637
 23 Pd   -0.01964    0.03041    0.00123
 24 Pd    0.06602   -0.02093    0.04560
 25 Pd    0.06089   -0.03023   -0.00661
 26 Pd   -0.08648    0.04946   -0.05327
 27 Pd   -0.07005    0.04194   -0.12120
 28 Pd   -0.03238    0.05277   -0.01237
 29 Pd    0.01757   -0.05381   -0.03670
 30 Pd    0.02916   -0.01907    0.04825
 31 Pd   -0.03652    0.02147    0.04967
 32 Au   -0.12940   -0.00271    0.12506
 33 Au    0.08796   -0.02697    0.05921
 34 Au    0.03489   -0.07957   -0.25140
 35 Pd    0.13143   -0.01856    0.20102
 36 Pd   -0.04809   -0.04649    0.07022
 37 Pd   -0.14617   -0.06164   -0.09527
 38 Pd   -0.09417    0.04615   -0.08906

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.326707   -0.023388   10.068357    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.128244    2.189138   10.116619    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.552469    4.064451   10.882680    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.765463    1.847639   10.894915    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.275514    3.681347   11.599735    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.451631    1.466241   11.582755    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.980018    3.296385   12.501714    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177295    1.090726   12.525405    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694802    2.938234   13.336947    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891497    0.725438   13.337676    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373037    2.587892   14.193558    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.591080    0.370581   14.159163    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.066105    2.180649   14.993191    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279942    0.004431   14.972511    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787947    1.845886   15.825750    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584262    4.017536   15.811352    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499193    1.500550   16.635911    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284246    3.639244   16.650071    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219441    1.128178   17.515177    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995453    3.279064   17.534815    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887991    0.735172   18.286101    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689073    2.921315   18.255377    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575981    0.395689   19.093658    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382535    2.574611   19.048303    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884279    4.380445   10.111987    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691062    6.588397   10.087706    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.338803    6.232178   10.864814    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.072610    5.831491   11.669050    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.767498    5.503580   12.513608    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.458126    5.109774   13.338014    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178083    4.757692   14.153816    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660639    6.597283   14.982316    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.891666    4.404159   14.975971    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.352160    6.220741   15.827073    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.098586    5.861559   16.641620    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.810933    5.500672   17.518907    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470481    5.102939   18.273259    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.140947    4.747089   19.031517    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.937728    6.964294   19.013086    ( 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 07:57:39  -113.909179  -1.91
iter:   2 07:58:20  -112.952955  -2.00  -2.05
iter:   3 07:58:59  -111.951871  -2.93  -2.26
iter:   4 07:59:39  -112.004649  -3.66  -2.72
iter:   5 08:00:19  -111.921479c -3.97  -2.61
iter:   6 08:00:59  -111.897003c -4.00  -2.81
iter:   7 08:01:39  -111.893983c -4.30  -3.07
iter:   8 08:02:19  -111.891736c -4.50  -3.18
iter:   9 08:02:59  -111.891185c -5.05  -3.30
iter:  10 08:03:39  -111.894964c -5.06  -3.37
iter:  11 08:04:17  -111.889859c -5.09  -3.33
iter:  12 08:04:57  -111.890214c -5.42  -3.53
iter:  13 08:05:37  -111.890109c -5.76  -3.74
iter:  14 08:06:17  -111.890050c -5.63  -3.85
iter:  15 08:06:57  -111.889888c -6.23  -4.00
iter:  16 08:07:37  -111.889792c -6.34  -4.07c
iter:  17 08:08:17  -111.890259c -6.60  -4.06c
iter:  18 08:08:57  -111.889782c -6.73  -4.00
iter:  19 08:09:38  -111.889768c -6.93  -4.22c
iter:  20 08:10:17  -111.889776c -7.09  -4.30c
iter:  21 08:10:59  -111.889782c -6.89  -4.38c
iter:  22 08:11:38  -111.889821c -7.31  -4.53c
iter:  23 08:12:18  -111.889700c -7.52c -4.62c

Converged after 23 iterations.

Dipole moment: (0.846112, 1.318925, -0.080855) |e|*Ang

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

Kinetic:       -186.935555
Potential:      +22.344149
External:        +0.000000
XC:             +56.606088
Entropy (-ST):   -2.165459
Local:           -2.821653
--------------------------
Free energy:   -112.972429
Extrapolated:  -111.889700

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40141    1.40572
  0   291     -0.36288    1.23347
  0   292     -0.34426    1.14377
  0   293     -0.32558    1.05130

  1   290     -0.37293    1.28040
  1   291     -0.36109    1.22497
  1   292     -0.33776    1.11180
  1   293     -0.31106    0.97874


Fermi level: -0.31531

No gap

Forces in eV/Ang:
  0 Au    0.15274   -0.05995   -0.04116
  1 Pd    0.05654   -0.06299   -0.01093
  2 Pd   -0.00534   -0.00707   -0.04498
  3 Pd    0.04507   -0.01391   -0.01020
  4 Au   -0.05935   -0.02366   -0.11091
  5 Au    0.01133   -0.02837   -0.15938
  6 Pd   -0.08182    0.03615    0.15300
  7 Pd   -0.13142    0.07921    0.05351
  8 Pd    0.00307   -0.02872   -0.00673
  9 Pd   -0.01728    0.02981    0.07626
 10 Pd    0.03807   -0.00963   -0.13973
 11 Au    0.01801   -0.01125   -0.06638
 12 Au   -0.01693    0.00989    0.04861
 13 Pd    0.00293    0.05931    0.00355
 14 Pd    0.01052   -0.04530    0.00764
 15 Pd   -0.00821    0.01035   -0.00202
 16 Pd    0.03080   -0.08863   -0.03533
 17 Pd    0.04413   -0.00294   -0.11178
 18 Pd    0.07283    0.00341    0.02782
 19 Pd    0.05929    0.07397    0.11282
 20 Pd    0.04735   -0.03558    0.10258
 21 Pd    0.00057   -0.02120    0.06268
 22 Pd   -0.03331   -0.01125   -0.01258
 23 Pd   -0.03885   -0.00512    0.04251
 24 Pd    0.01590   -0.00854   -0.02869
 25 Pd    0.00795    0.00404   -0.02549
 26 Pd    0.02578    0.04108   -0.01933
 27 Pd   -0.10957    0.04172   -0.04492
 28 Pd   -0.06280    0.03918    0.09167
 29 Pd    0.06745    0.02568    0.00093
 30 Pd   -0.06416   -0.01954   -0.11137
 31 Pd   -0.02133   -0.00998    0.06172
 32 Au    0.02928   -0.01724    0.07505
 33 Au    0.04014    0.01173   -0.02319
 34 Au    0.04845    0.00103   -0.08233
 35 Pd   -0.00974   -0.01183    0.07929
 36 Pd    0.00024    0.00302    0.04355
 37 Pd   -0.06598    0.03877   -0.03216
 38 Pd   -0.10694    0.00286   -0.01875

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.366205   -0.040042   10.061797    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.152650    2.175305   10.127507    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.542283    4.072414   10.873374    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.766037    1.849315   10.894818    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.261951    3.679871   11.551991    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.445515    1.462500   11.523475    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967945    3.301511   12.523321    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152130    1.102931   12.532621    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698264    2.932533   13.332490    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889425    0.729356   13.349232    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376145    2.592627   14.173096    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595591    0.370550   14.145074    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.064476    2.181785   15.004900    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278195    0.013236   14.971713    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786889    1.842582   15.832269    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581096    4.016889   15.813680    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507332    1.491156   16.633975    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296201    3.635202   16.637931    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.244743    1.136347   17.540076    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012096    3.286925   17.577883    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893687    0.729926   18.311124    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688372    2.915222   18.265046    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565933    0.402606   19.094934    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375963    2.576761   19.048123    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891739    4.375118   10.117897    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.699699    6.586895   10.087529    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.331257    6.240795   10.855334    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.053102    5.832645   11.650527    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.756918    5.512872   12.524909    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.463484    5.108234   13.335495    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.168969    4.753016   14.135125    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.655562    6.596847   14.992908    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.897651    4.403031   14.989295    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.354353    6.220260   15.830025    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.112311    5.859544   16.626044    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.822360    5.499422   17.553202    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466171    5.096559   18.284547    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.118941    4.748195   19.013423    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.911064    6.966671   18.993313    ( 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 08:13:18  -114.194532  -1.94
iter:   2 08:13:59  -132.998819  -1.59  -2.02
iter:   3 08:14:38  -113.621671  -2.08  -1.60
iter:   4 08:15:18  -112.077988  -2.64  -2.18
iter:   5 08:15:59  -111.994162  -3.37  -2.68
iter:   6 08:16:38  -112.008787c -4.01  -2.81
iter:   7 08:17:18  -111.961084c -4.40  -2.78
iter:   8 08:17:58  -111.955692c -4.31  -3.05
iter:   9 08:18:37  -111.951881c -4.51  -3.18
iter:  10 08:19:18  -111.951246c -5.04  -3.33
iter:  11 08:19:58  -111.949832c -5.14  -3.37
iter:  12 08:20:39  -111.949453c -5.20  -3.57
iter:  13 08:21:18  -111.950978c -5.52  -3.64
iter:  14 08:21:58  -111.949284c -6.00  -3.71
iter:  15 08:22:36  -111.949505c -5.84  -3.82
iter:  16 08:23:13  -111.949477c -6.25  -4.00
iter:  17 08:23:51  -111.949372c -6.39  -4.05c
iter:  18 08:24:31  -111.949328c -6.50  -4.14c
iter:  19 08:25:12  -111.949189c -6.74  -4.29c
iter:  20 08:25:52  -111.949427c -7.21  -4.37c
iter:  21 08:26:31  -111.949194c -6.95  -4.34c
iter:  22 08:27:11  -111.949278c -7.21  -4.49c
iter:  23 08:27:50  -111.949326c -7.55c -4.73c

Converged after 23 iterations.

Dipole moment: (1.194564, 1.716370, -0.129137) |e|*Ang

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

Kinetic:       -190.249131
Potential:      +25.020430
External:        +0.000000
XC:             +57.164135
Entropy (-ST):   -2.148056
Local:           -2.810732
--------------------------
Free energy:   -113.023354
Extrapolated:  -111.949326

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41212    1.40408
  0   291     -0.37775    1.25121
  0   292     -0.35650    1.14930
  0   293     -0.32957    1.01579

  1   290     -0.38302    1.27572
  1   291     -0.36803    1.20513
  1   292     -0.34553    1.09529
  1   293     -0.31928    0.96436


Fermi level: -0.32641

No gap

Forces in eV/Ang:
  0 Au    0.06370   -0.02179   -0.03641
  1 Pd   -0.01506   -0.01572   -0.00978
  2 Pd    0.02400   -0.01884    0.00830
  3 Pd    0.03828    0.00218    0.03356
  4 Au   -0.01239   -0.02453   -0.04332
  5 Au    0.05197   -0.03118   -0.06126
  6 Pd   -0.04298    0.02939    0.03562
  7 Pd   -0.04064    0.03198   -0.01957
  8 Pd   -0.00530    0.01104   -0.01479
  9 Pd   -0.05456    0.01342    0.02632
 10 Pd   -0.02361   -0.02644   -0.08500
 11 Au    0.00830    0.03091   -0.03905
 12 Au    0.02960    0.01714    0.07113
 13 Pd   -0.00571   -0.00339    0.00778
 14 Pd    0.02178   -0.04462    0.03378
 15 Pd    0.05774   -0.02347    0.01579
 16 Pd    0.01844   -0.01007   -0.04722
 17 Pd   -0.03298    0.00095   -0.07062
 18 Pd    0.00425    0.01136   -0.02927
 19 Pd    0.00568    0.05399    0.00530
 20 Pd    0.05017   -0.02424    0.04940
 21 Pd    0.03981   -0.01326    0.03731
 22 Pd   -0.00801   -0.06188   -0.03654
 23 Pd   -0.02533   -0.00906    0.00605
 24 Pd   -0.03182   -0.01509    0.01683
 25 Pd   -0.00427    0.01770    0.05243
 26 Pd    0.03353    0.01653    0.00419
 27 Pd   -0.03038    0.02727   -0.03661
 28 Pd   -0.03917    0.00965    0.03644
 29 Pd    0.00346    0.04604   -0.02566
 30 Pd   -0.00242    0.02566   -0.06357
 31 Pd    0.02006   -0.00832    0.09167
 32 Au   -0.00722   -0.04022    0.05723
 33 Au    0.03042   -0.00643   -0.02561
 34 Au   -0.00980   -0.01391   -0.04942
 35 Pd   -0.06180   -0.00169    0.00851
 36 Pd    0.02338    0.01035   -0.01700
 37 Pd   -0.00996    0.06248    0.00149
 38 Pd   -0.06289   -0.00735    0.07618

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.390851   -0.049918   10.054836    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.161971    2.168004   10.132854    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.540056    4.074649   10.871227    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.769694    1.851193   10.899900    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.255041    3.676578   11.523637    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.448800    1.457316   11.488249    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958704    3.306891   12.533866    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137859    1.110855   12.531551    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699430    2.931996   13.328145    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881472    0.732163   13.356120    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372881    2.592079   14.155637    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.598538    0.375382   14.134502    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.068574    2.184548   15.019383    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276178    0.015036   14.972254    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788789    1.836523   15.840340    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587680    4.012816   15.817328    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513138    1.488212   16.627884    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296575    3.633276   16.626132    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.256588    1.142440   17.548992    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.019749    3.295642   17.598133    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901803    0.725147   18.327753    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693482    2.910843   18.272990    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560515    0.398464   19.091122    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370411    2.576967   19.047006    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890875    4.370368   10.124882    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.703684    6.588306   10.095856    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.330458    6.246206   10.851372    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.042614    5.835326   11.636824    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748216    5.517791   12.532311    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.464044    5.112602   13.330410    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.166360    4.754804   14.120695    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656398    6.595907   15.009015    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.898554    4.397536   15.001643    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.358188    6.218544   15.829201    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.116574    5.856322   16.613677    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.820748    5.498978   17.570438    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466940    5.094228   18.286697    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.107893    4.755760   19.004754    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.891874    6.966914   18.993549    ( 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 08:28:52  -112.340352  -2.39
iter:   2 08:29:31  -112.387770  -2.68  -2.41
iter:   3 08:30:12  -112.618796c -3.14  -2.44
iter:   4 08:30:52  -111.980237  -3.65  -2.29
iter:   5 08:31:32  -111.976609  -4.45  -3.11
iter:   6 08:32:10  -111.974059c -4.72  -3.20
iter:   7 08:32:49  -111.971517c -4.69  -3.30
iter:   8 08:33:31  -111.971263c -5.20  -3.48
iter:   9 08:34:10  -111.970326c -5.25  -3.58
iter:  10 08:34:50  -111.970920c -5.53  -3.72
iter:  11 08:35:30  -111.970533c -5.87  -3.87
iter:  12 08:36:10  -111.970580c -6.01  -3.56
iter:  13 08:36:52  -111.970455c -6.08  -3.96
iter:  14 08:37:31  -111.970504c -6.23  -4.16c
iter:  15 08:38:11  -111.970377c -6.73  -4.25c
iter:  16 08:38:51  -111.970361c -6.90  -4.37c
iter:  17 08:39:31  -111.970281c -7.05  -4.49c
iter:  18 08:40:10  -111.970225c -7.41c -4.61c

Converged after 18 iterations.

Dipole moment: (1.461890, 2.069345, -0.171431) |e|*Ang

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

Kinetic:       -191.558912
Potential:      +26.058958
External:        +0.000000
XC:             +57.404781
Entropy (-ST):   -2.138618
Local:           -2.805744
--------------------------
Free energy:   -113.039534
Extrapolated:  -111.970225

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41796    1.40407
  0   291     -0.38573    1.26114
  0   292     -0.36243    1.14969
  0   293     -0.33227    1.00003

  1   290     -0.38812    1.27225
  1   291     -0.37223    1.19723
  1   292     -0.34851    1.08106
  1   293     -0.32398    0.95861


Fermi level: -0.33226

No gap

Forces in eV/Ang:
  0 Au    0.01133   -0.01245   -0.04248
  1 Pd   -0.01984    0.00990   -0.02137
  2 Pd    0.01158   -0.00872    0.01961
  3 Pd    0.01147    0.00640    0.04012
  4 Au    0.01859    0.00757    0.00515
  5 Au    0.04322   -0.02365   -0.01451
  6 Pd   -0.01520    0.00616   -0.00368
  7 Pd    0.01697    0.00503    0.00491
  8 Pd   -0.02528    0.03015    0.00759
  9 Pd   -0.04189    0.01420    0.02573
 10 Pd    0.01093   -0.00028   -0.04745
 11 Au   -0.02262    0.02636   -0.02237
 12 Au   -0.01086   -0.01148    0.00459
 13 Pd    0.03076   -0.00416   -0.01325
 14 Pd    0.03374   -0.01872    0.02601
 15 Pd    0.01266   -0.01484   -0.00965
 16 Pd    0.00901   -0.00103   -0.02985
 17 Pd   -0.02803    0.00330   -0.02199
 18 Pd   -0.04466   -0.01134   -0.00332
 19 Pd   -0.01536    0.01466   -0.01812
 20 Pd    0.00947   -0.00021    0.01068
 21 Pd    0.02705    0.00021    0.00754
 22 Pd    0.02103   -0.04915   -0.03670
 23 Pd    0.00572   -0.01197   -0.01378
 24 Pd   -0.02688   -0.01628    0.02281
 25 Pd    0.00695    0.00468    0.06697
 26 Pd    0.02235    0.00281    0.01583
 27 Pd    0.01057    0.01115   -0.01859
 28 Pd   -0.02251   -0.00703    0.03678
 29 Pd   -0.01424    0.04025   -0.01450
 30 Pd   -0.00729    0.01315   -0.03993
 31 Pd    0.00370   -0.03036    0.05591
 32 Au    0.04334   -0.02848    0.00840
 33 Au    0.02451   -0.00671   -0.05308
 34 Au   -0.02326    0.01650    0.02433
 35 Pd   -0.05341    0.00797   -0.01665
 36 Pd   -0.00070    0.00776   -0.03031
 37 Pd    0.01953    0.03390    0.00527
 38 Pd   -0.02614   -0.01174    0.04357

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.400765   -0.054952   10.047337    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.163132    2.166657   10.132122    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.540423    4.074585   10.872842    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772043    1.852640   10.906532    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.254497    3.676157   11.514499    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.455179    1.452968   11.474556    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953813    3.309048   12.537403    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134650    1.114251   12.531736    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697023    2.934878   13.327539    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.874311    0.735107   13.361923    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373285    2.592278   14.142995    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.596620    0.380375   14.127888    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.069100    2.184887   15.024529    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278996    0.014576   14.971047    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793212    1.832642   15.846051    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590634    4.009970   15.817298    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515949    1.486101   16.622538    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294385    3.633792   16.619783    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.255402    1.142944   17.552451    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.020536    3.300049   17.602894    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905179    0.723757   18.334828    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698189    2.909479   18.276530    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561070    0.391623   19.085373    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369488    2.575678   19.045021    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887688    4.366796   10.130008    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.706164    6.589037   10.106761    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.332552    6.248493   10.851967    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.040468    5.837985   11.629700    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742567    5.518664   12.539203    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.462623    5.118669   13.326863    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.164836    4.756803   14.111876    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656737    6.591796   15.021155    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.903448    4.392273   15.007205    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.363322    6.217007   15.822388    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.114972    5.856987   16.611317    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.814340    5.499730   17.574534    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466632    5.094279   18.283927    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.106246    4.761760   19.002359    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.882437    6.965827   18.998629    ( 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 08:41:11  -112.087947  -2.93
iter:   2 08:41:51  -114.456707  -2.83  -2.70
iter:   3 08:42:31  -112.001625  -3.18  -2.03
iter:   4 08:43:12  -111.981642  -4.10  -3.00
iter:   5 08:43:52  -111.981189c -4.83  -3.42
iter:   6 08:44:32  -111.980090c -5.16  -3.47
iter:   7 08:45:11  -111.979394c -5.22  -3.60
iter:   8 08:45:51  -111.980213c -5.70  -3.77
iter:   9 08:46:32  -111.979123c -5.88  -3.75
iter:  10 08:47:12  -111.978796c -5.87  -3.73
iter:  11 08:47:51  -111.979063c -6.22  -4.09c
iter:  12 08:48:32  -111.978834c -6.55  -4.20c
iter:  13 08:49:12  -111.978857c -6.82  -4.26c
iter:  14 08:49:50  -111.978891c -6.82  -4.41c
iter:  15 08:50:30  -111.978768c -7.14  -4.61c
iter:  16 08:51:10  -111.978913c -7.45c -4.49c

Converged after 16 iterations.

Dipole moment: (1.682173, 2.370825, -0.208653) |e|*Ang

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

Kinetic:       -191.858459
Potential:      +26.298238
External:        +0.000000
XC:             +57.448836
Entropy (-ST):   -2.134848
Local:           -2.800105
--------------------------
Free energy:   -113.046337
Extrapolated:  -111.978913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41953    1.40349
  0   291     -0.38733    1.26066
  0   292     -0.36428    1.15040
  0   293     -0.33417    1.00102

  1   290     -0.38935    1.27004
  1   291     -0.37354    1.19531
  1   292     -0.34875    1.07377
  1   293     -0.32560    0.95819


Fermi level: -0.33397

No gap

Forces in eV/Ang:
  0 Au    0.00418   -0.00970   -0.02997
  1 Pd   -0.01284    0.00448   -0.00657
  2 Pd    0.00543   -0.00825    0.02152
  3 Pd    0.00132   -0.00036    0.03309
  4 Au    0.02071    0.01972    0.01239
  5 Au    0.01976    0.00056   -0.00346
  6 Pd   -0.00678   -0.00299   -0.01447
  7 Pd    0.02810   -0.01384   -0.01505
  8 Pd   -0.00418    0.01777    0.01000
  9 Pd   -0.01570    0.00598    0.03214
 10 Pd    0.00550    0.01636   -0.00755
 11 Au    0.00143    0.02172   -0.01321
 12 Au   -0.01532   -0.01498    0.00296
 13 Pd    0.00515   -0.00623   -0.00412
 14 Pd    0.00593   -0.00890    0.02255
 15 Pd    0.01719   -0.00848   -0.01164
 16 Pd    0.01184    0.01566   -0.02331
 17 Pd   -0.01506   -0.00162    0.00717
 18 Pd   -0.03246   -0.00822    0.01106
 19 Pd   -0.01519   -0.01800   -0.01264
 20 Pd   -0.00708    0.00644   -0.00642
 21 Pd    0.00309    0.00464    0.00199
 22 Pd    0.00646   -0.01147   -0.02217
 23 Pd    0.01364    0.00113   -0.01315
 24 Pd   -0.00910    0.00108    0.01698
 25 Pd   -0.00950    0.00344    0.04967
 26 Pd    0.00995   -0.00121    0.00990
 27 Pd    0.01967    0.00359   -0.00627
 28 Pd   -0.00210   -0.00999    0.01750
 29 Pd   -0.01792    0.01159   -0.00092
 30 Pd    0.00847    0.01165   -0.01311
 31 Pd    0.00385   -0.00193    0.02588
 32 Au   -0.00382   -0.00611    0.00536
 33 Au   -0.00826   -0.00682   -0.03261
 34 Au    0.00320    0.00402    0.01248
 35 Pd   -0.02058    0.00370    0.00089
 36 Pd   -0.01150    0.00545   -0.02785
 37 Pd    0.01284   -0.00418    0.01263
 38 Pd    0.00215   -0.00583    0.03208

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.405942   -0.058511   10.039902    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.161585    2.166394   10.130691    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.541669    4.073012   10.876540    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.773655    1.852960   10.913990    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.256803    3.678364   11.512692    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.460979    1.451347   11.468676    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950362    3.309648   12.537654    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136565    1.114015   12.529261    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695811    2.938129   13.328571    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.869227    0.737329   13.369395    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374018    2.594502   14.135755    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.596487    0.385667   14.122924    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.067663    2.183505   15.027754    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280283    0.013350   14.970398    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795570    1.829435   15.851595    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594716    4.007694   15.815753    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518844    1.486845   16.616668    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291619    3.634122   16.617550    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.250583    1.141936   17.555008    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.018774    3.299622   17.602752    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905868    0.723902   18.337137    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700510    2.909546   18.278714    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561828    0.387086   19.079686    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370831    2.575365   19.042825    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885089    4.365717   10.134144    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705436    6.589953   10.118137    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.335224    6.249454   10.853668    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.041964    5.840171   11.625872    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739766    5.517734   12.544734    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.459915    5.122887   13.325262    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.165578    4.759438   14.106379    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657516    6.590170   15.030300    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.903711    4.389126   15.011119    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.364639    6.215402   15.814943    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.114912    5.857365   16.610673    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.808568    5.500373   17.576340    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.464988    5.095305   18.278856    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.107196    4.763703   19.003550    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.878788    6.964655   19.006196    ( 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 08:52:10  -112.073620  -3.16
iter:   2 08:52:51  -114.628030  -2.83  -2.68
iter:   3 08:53:30  -111.994951  -3.20  -2.01
iter:   4 08:54:11  -111.984574  -4.13  -3.19
iter:   5 08:54:51  -111.983418c -5.06  -3.48
iter:   6 08:55:30  -111.983435c -5.49  -3.60
iter:   7 08:56:10  -111.983003c -5.50  -3.70
iter:   8 08:56:50  -111.983034c -5.77  -3.86
iter:   9 08:57:31  -111.982909c -6.22  -4.04c
iter:  10 08:58:10  -111.983151c -6.13  -4.13c
iter:  11 08:58:52  -111.982896c -6.58  -4.21c
iter:  12 08:59:31  -111.982953c -6.95  -4.43c
iter:  13 09:00:10  -111.982890c -7.10  -4.52c
iter:  14 09:00:51  -111.982878c -7.19  -4.64c
iter:  15 09:01:31  -111.982878c -7.55c -4.80c

Converged after 15 iterations.

Dipole moment: (1.814363, 2.612485, -0.236219) |e|*Ang

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

Kinetic:       -191.723242
Potential:      +26.186605
External:        +0.000000
XC:             +57.424396
Entropy (-ST):   -2.133759
Local:           -2.803757
--------------------------
Free energy:   -113.049757
Extrapolated:  -111.982878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41897    1.40342
  0   291     -0.38605    1.25720
  0   292     -0.36414    1.15233
  0   293     -0.33415    1.00358

  1   290     -0.38842    1.26823
  1   291     -0.37319    1.19622
  1   292     -0.34732    1.06933
  1   293     -0.32535    0.95963


Fermi level: -0.33343

No gap

Forces in eV/Ang:
  0 Au    0.00296   -0.00857   -0.02048
  1 Pd    0.00762   -0.00273   -0.00533
  2 Pd   -0.00511    0.00232    0.01019
  3 Pd   -0.01203   -0.00325    0.02027
  4 Au    0.00971    0.01468    0.01051
  5 Au    0.00640    0.01025   -0.00163
  6 Pd    0.00566   -0.00838    0.00044
  7 Pd    0.01071   -0.01354   -0.00426
  8 Pd   -0.00568    0.00385    0.01477
  9 Pd    0.01077    0.00078    0.02504
 10 Pd    0.01701    0.01238   -0.00286
 11 Au    0.00966    0.00854   -0.00917
 12 Au   -0.01880   -0.00468   -0.00131
 13 Pd   -0.00081    0.00156   -0.01120
 14 Pd   -0.00703    0.01303    0.00401
 15 Pd   -0.01597   -0.00337   -0.01179
 16 Pd    0.00219    0.00672   -0.01193
 17 Pd    0.01267    0.00413    0.00760
 18 Pd   -0.00840   -0.00545    0.01252
 19 Pd   -0.01333   -0.02577   -0.00818
 20 Pd   -0.01374    0.00246   -0.01280
 21 Pd   -0.00472    0.00253   -0.01128
 22 Pd    0.00346    0.00738   -0.02320
 23 Pd    0.00627    0.00509   -0.01186
 24 Pd    0.01276   -0.00111    0.00758
 25 Pd   -0.00027   -0.00227    0.02649
 26 Pd   -0.00969    0.00697    0.00431
 27 Pd    0.02042    0.00990   -0.00214
 28 Pd    0.00232   -0.00936    0.01474
 29 Pd   -0.00544    0.00444   -0.00359
 30 Pd    0.00728    0.00463    0.00115
 31 Pd   -0.01881    0.00082    0.00494
 32 Au   -0.00662   -0.00521   -0.00052
 33 Au    0.00185    0.00207   -0.01038
 34 Au   -0.00256   -0.00005    0.01627
 35 Pd    0.00293   -0.00424    0.00525
 36 Pd   -0.00653   -0.00091   -0.02129
 37 Pd    0.00097   -0.02037   -0.00306
 38 Pd    0.00502   -0.00372    0.00463

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.171    21.171   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     94.616    94.616   1.4% ||
Hamiltonian:                                16.528     0.091   0.0% |
 Atomic:                                     3.640     2.520   0.0% |
  XC Correction:                             1.120     1.120   0.0% |
 Calculate atomic Hamiltonians:              7.664     7.664   0.1% |
 Communicate:                                0.110     0.110   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                 4.960     4.960   0.1% |
LCAO initialization:                        84.054     0.398   0.0% |
 LCAO eigensolver:                           7.502     0.002   0.0% |
  Calculate projections:                     0.026     0.026   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 3.074     3.074   0.0% |
  Orbital Layouts:                           0.296     0.296   0.0% |
  Potential matrix:                          4.044     4.044   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                              74.063    74.063   1.1% |
 Set positions (LCAO WFS):                   2.090     1.145   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.640     0.640   0.0% |
  ST tci:                                    0.237     0.237   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                0.584     0.584   0.0% |
Redistribute:                                1.055     1.055   0.0% |
SCF-cycle:                                6328.002    92.480   1.4% ||
 Davidson:                                5396.211   991.405  15.1% |-----|
  Apply H:                                 600.014   587.462   8.9% |---|
   HMM T:                                   12.552    12.552   0.2% |
  Subspace diag:                           966.772     0.042   0.0% |
   calc_h_matrix:                          727.430   137.755   2.1% ||
    Apply H:                               589.674   576.268   8.8% |---|
     HMM T:                                 13.406    13.406   0.2% |
   diagonalize:                             19.797    19.797   0.3% |
   rotate_psi:                             219.504   219.504   3.3% ||
  calc. matrices:                         2035.561   834.297  12.7% |----|
   Apply H:                               1201.263  1176.081  17.9% |------|
    HMM T:                                  25.183    25.183   0.4% |
  diagonalize:                             435.978   435.978   6.6% |--|
  rotate_psi:                              366.481   366.481   5.6% |-|
 Density:                                  512.195     0.009   0.0% |
  Atomic density matrices:                   1.524     1.524   0.0% |
  Mix:                                     205.523   205.523   3.1% ||
  Multipole moments:                         0.124     0.124   0.0% |
  Pseudo density:                          305.015   305.006   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              308.517     2.054   0.0% |
  Atomic:                                   41.333    15.166   0.2% |
   XC Correction:                           26.167    26.167   0.4% |
  Calculate atomic Hamiltonians:           161.442   161.442   2.5% ||
  Communicate:                               2.075     2.075   0.0% |
  Poisson:                                   1.191     1.191   0.0% |
  XC 3D grid:                              100.421   100.421   1.5% ||
 Orthonormalize:                            18.600     0.003   0.0% |
  calc_s_matrix:                             2.690     2.690   0.0% |
  inverse-cholesky:                          0.626     0.626   0.0% |
  projections:                              10.816    10.816   0.2% |
  rotate_psi_s:                              4.465     4.465   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      34.979    34.979   0.5% |
-------------------------------------------------------------------
Total:                                              6580.990 100.0%

Memory usage: 962.34 MiB
Date: Mon Mar 27 09:01:45 2023
