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

User:   lacmarco@node437.cluster
Date:   Mon Mar 27 07:37:44 2023
Arch:   x86_64
Pid:    7948
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 175.30 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                          
             Au     Au      Pd     Au          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Au     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    PAu                
        Pd             Au             Pd       
                PPd    Pd       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 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 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 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Au     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 Au     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 Au    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 07:40:03  -145.091641
iter:   2 07:40:59  -138.604156  -1.28  -1.20
iter:   3 07:41:56  -141.885814  -1.59  -1.25
iter:   4 07:42:53  -137.124950  -1.39  -1.24
iter:   5 07:43:49  -126.429847  -0.68  -1.28
iter:   6 07:44:45  -121.435238  -1.27  -1.59
iter:   7 07:45:42  -115.333324  -1.85  -1.78
iter:   8 07:46:39  -113.555198  -2.09  -1.83
iter:   9 07:47:37  -113.198031  -2.37  -1.91
iter:  10 07:48:33  -113.206091  -2.33  -1.97
iter:  11 07:49:28  -112.332930  -2.75  -2.03
iter:  12 07:50:26  -112.338410  -2.96  -2.15
iter:  13 07:51:22  -112.194644c -2.99  -2.21
iter:  14 07:52:19  -112.067248c -3.12  -2.27
iter:  15 07:53:18  -111.984107c -3.05  -2.34
iter:  16 07:54:14  -111.984695c -3.63  -2.50
iter:  17 07:55:11  -111.973014c -3.73  -2.59
iter:  18 07:56:07  -111.939181c -4.04  -2.67
iter:  19 07:57:03  -111.924986c -3.99  -2.87
iter:  20 07:58:01  -111.924560c -4.75  -3.19
iter:  21 07:58:57  -111.924155c -5.22  -3.29
iter:  22 07:59:53  -111.924432c -5.07  -3.39
iter:  23 08:00:48  -111.925758c -5.21  -3.48
iter:  24 08:01:45  -111.923399c -5.41  -3.28
iter:  25 08:02:41  -111.922836c -5.95  -3.65
iter:  26 08:03:36  -111.922535c -5.98  -3.76
iter:  27 08:04:35  -111.922358c -6.13  -3.88
iter:  28 08:05:31  -111.922531c -6.28  -3.97
iter:  29 08:06:29  -111.922633c -6.74  -4.13c
iter:  30 08:07:25  -111.922246c -6.78  -4.16c
iter:  31 08:08:19  -111.922767c -6.79  -4.05c
iter:  32 08:09:18  -111.922739c -7.01  -4.34c
iter:  33 08:10:14  -111.922762c -7.26  -4.52c
iter:  34 08:11:10  -111.922728c -7.49c -4.62c

Converged after 34 iterations.

Dipole moment: (1.153180, 0.193508, -0.043952) |e|*Ang

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

Kinetic:       -186.948006
Potential:      +22.481255
External:        +0.000000
XC:             +56.422746
Entropy (-ST):   -2.172120
Local:           -2.792663
--------------------------
Free energy:   -113.008788
Extrapolated:  -111.922728

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.34991    1.39551
  0   291     -0.34085    1.35663
  0   292     -0.30948    1.21284
  0   293     -0.28626    1.09972

  1   290     -0.33679    1.33879
  1   291     -0.30079    1.17099
  1   292     -0.27647    1.05107
  1   293     -0.25027    0.92026


Fermi level: -0.26625

No gap

Forces in eV/Ang:
  0 Pd    0.24377    0.04344    0.60309
  1 Pd    0.13221   -0.17274    0.24466
  2 Pd   -0.17791    0.01267   -0.10443
  3 Pd    0.08636   -0.00030    0.02985
  4 Au   -0.12224   -0.09313   -0.80734
  5 Pd   -0.15664   -0.15964   -0.20470
  6 Au    0.15734    0.00360   -0.03554
  7 Pd   -0.13256   -0.27851   -0.05490
  8 Pd    0.04774   -0.18162    0.09622
  9 Pd    0.02746    0.01765    0.02492
 10 Pd   -0.04238   -0.31542    0.15969
 11 Pd    0.13659    0.15594    0.02672
 12 Pd   -0.03221   -0.32000   -0.12782
 13 Pd    0.01248   -0.00421   -0.03778
 14 Pd    0.01714   -0.17245   -0.28886
 15 Pd   -0.03736   -0.00405   -0.24515
 16 Pd   -0.03622   -0.35201   -0.33324
 17 Au   -0.00724    0.08821   -0.19237
 18 Pd    0.14125   -0.16349    0.14153
 19 Au   -0.02322   -0.15748    0.60370
 20 Pd    0.09872   -0.19449   -0.00705
 21 Au   -0.11511   -0.11729    0.48555
 22 Pd    0.01659   -0.17618   -0.05162
 23 Au    0.12138   -0.07845    0.53522
 24 Pd    0.08038    0.08854    0.13366
 25 Pd   -0.05471   -0.03022    0.09205
 26 Pd   -0.03127    0.25896   -0.14015
 27 Pd   -0.05951    0.21969   -0.30641
 28 Pd   -0.08929    0.13709   -0.02171
 29 Au   -0.14979    0.11698    0.09682
 30 Pd    0.19632    0.28008    0.17870
 31 Pd   -0.04807    0.14169   -0.14156
 32 Pd    0.01765    0.08565   -0.29603
 33 Pd   -0.02292    0.20483    0.02288
 34 Pd   -0.02686    0.26114   -0.01462
 35 Au    0.11082    0.40078    0.55651
 36 Pd    0.08041    0.24315    0.00437
 37 Pd   -0.08351    0.23783   -0.17663
 38 Pd   -0.27585   -0.02614   -0.44559

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304026    0.004344   10.129323    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087702    2.180938   10.093480    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569609    4.031322   10.877797    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801203    1.831813   10.891224    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267425    3.654373   11.626731    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469152    1.449511   11.686994    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.987632    3.297678   12.523136    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163809    1.071255   12.521200    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694758    2.912787   13.355537    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897897    0.734503   13.348407    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377995    2.533038   14.181109    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601059    0.381962   14.167812    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071261    2.166212   14.971583    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280897   -0.000421   14.980588    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794281    1.814598   15.774704    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583664    4.029651   15.779076    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481194    1.430274   16.589492    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.278925    3.672507   16.603578    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191190    1.082757   17.456195    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.969576    3.281570   17.502411    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905023    0.713289   18.260561    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.678473    2.919220   18.309822    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589059    0.348751   19.075330    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.394370    2.556735   19.134014    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877352    4.405278   10.082380    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658675    6.591614   10.078219    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.379105    6.254164   10.874224    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.068531    5.883868   11.676823    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.757802    5.509239   12.524519    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.469838    5.140859   13.355597    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196697    4.790801   14.183010    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659340    6.608805   14.970209    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.871079    4.404989   14.954763    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379941    6.248750   15.805879    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.071795    5.888013   16.621354    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.777812    5.535608   17.497692    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.492857    5.153477   18.261704    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.168714    4.786576   19.062829    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.944313    6.958390   19.035932    ( 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 08:12:39  -120.354254  -1.45
iter:   2 08:13:36  -167.958257  -1.00  -1.75
iter:   3 08:14:36  -119.745571  -1.69  -1.35
iter:   4 08:15:35  -113.322530  -2.08  -1.86
iter:   5 08:16:36  -112.470471  -2.57  -2.23
iter:   6 08:17:36  -112.546366  -3.11  -2.41
iter:   7 08:18:35  -112.287878c -3.33  -2.39
iter:   8 08:19:34  -112.238906  -4.08  -2.63
iter:   9 08:20:33  -112.227400c -3.63  -2.76
iter:  10 08:21:31  -112.215121c -4.05  -2.88
iter:  11 08:22:32  -112.212006c -4.64  -3.03
iter:  12 08:23:32  -112.211026c -4.78  -3.10
iter:  13 08:24:32  -112.224380c -4.88  -3.10
iter:  14 08:25:31  -112.207455c -4.66  -3.04
iter:  15 08:26:30  -112.207802c -4.98  -3.35
iter:  16 08:27:30  -112.208024c -5.45  -3.52
iter:  17 08:28:29  -112.207657c -5.42  -3.64
iter:  18 08:29:27  -112.207764c -5.56  -3.68
iter:  19 08:30:28  -112.207418c -5.88  -3.84
iter:  20 08:31:28  -112.208392c -6.17  -3.91
iter:  21 08:32:26  -112.207368c -6.54  -3.78
iter:  22 08:33:25  -112.207343c -6.44  -3.99
iter:  23 08:34:25  -112.207154c -6.74  -4.10c
iter:  24 08:35:24  -112.207229c -6.80  -4.17c
iter:  25 08:36:23  -112.207129c -6.89  -4.19c
iter:  26 08:37:23  -112.207672c -6.91  -4.33c
iter:  27 08:38:20  -112.207180c -6.98  -4.13c
iter:  28 08:39:18  -112.207254c -7.37  -4.48c
iter:  29 08:40:18  -112.207234c -7.37  -4.71c
iter:  30 08:41:16  -112.207285c -7.91c -4.79c

Converged after 30 iterations.

Dipole moment: (2.787318, 0.592222, -0.099479) |e|*Ang

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

Kinetic:       -192.194406
Potential:      +26.756871
External:        +0.000000
XC:             +57.118593
Entropy (-ST):   -2.167440
Local:           -2.804623
--------------------------
Free energy:   -113.291005
Extrapolated:  -112.207285

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36261    1.40431
  0   291     -0.35504    1.37216
  0   292     -0.31941    1.20961
  0   293     -0.29464    1.08870

  1   290     -0.34005    1.30586
  1   291     -0.30864    1.15761
  1   292     -0.28785    1.05491
  1   293     -0.26207    0.92621


Fermi level: -0.27685

No gap

Forces in eV/Ang:
  0 Pd    0.15228    0.02855    0.24450
  1 Pd    0.17004   -0.11689    0.12390
  2 Pd   -0.07610    0.02996    0.00017
  3 Pd    0.05446    0.01048   -0.02048
  4 Au   -0.09975    0.02603   -0.27359
  5 Pd   -0.09628    0.04224   -0.14468
  6 Au   -0.15963    0.04085    0.00101
  7 Pd   -0.05173    0.09394    0.07623
  8 Pd    0.08097   -0.02402   -0.04850
  9 Pd    0.01095   -0.00112   -0.07446
 10 Pd    0.10916    0.04542   -0.17937
 11 Pd    0.02198   -0.08158   -0.12371
 12 Pd   -0.00970   -0.00235   -0.01022
 13 Pd    0.05161   -0.04977   -0.03183
 14 Pd   -0.05880    0.10068    0.04056
 15 Pd   -0.14302   -0.00754    0.12977
 16 Pd    0.01068    0.07038    0.08607
 17 Au   -0.01573   -0.10456    0.04503
 18 Pd    0.02711    0.11247    0.00217
 19 Au    0.06201    0.02365    0.18532
 20 Pd    0.11611   -0.02855   -0.02674
 21 Au    0.09417    0.00070    0.12286
 22 Pd   -0.02975    0.02326   -0.03052
 23 Au    0.02668    0.07738    0.08275
 24 Pd    0.03680   -0.00695    0.05746
 25 Pd    0.08560   -0.03423    0.05941
 26 Pd   -0.06907    0.06893   -0.02803
 27 Pd   -0.19746   -0.09815   -0.04820
 28 Pd   -0.02634    0.02984   -0.00051
 29 Au    0.16491   -0.09083   -0.12725
 30 Pd   -0.00448    0.01443   -0.16921
 31 Pd   -0.07686   -0.01541    0.04830
 32 Pd    0.01185    0.00886    0.17475
 33 Pd   -0.06894    0.02079   -0.03843
 34 Pd    0.12718   -0.07987   -0.06492
 35 Au    0.08288   -0.13943    0.21990
 36 Pd    0.01498   -0.07305   -0.01366
 37 Pd   -0.11458    0.09323   -0.11112
 38 Pd   -0.21407   -0.01046   -0.14252

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327321    0.008657   10.171801    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110358    2.163401   10.113544    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.556622    4.035059   10.875313    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809514    1.833008   10.889593    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.253064    3.655123   11.576023    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454363    1.450524   11.665507    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973110    3.302445   12.522400    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154703    1.075344   12.528619    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705181    2.905681   13.352286    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899811    0.734797   13.340471    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389489    2.530681   14.164381    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606852    0.376352   14.154276    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069376    2.158272   14.967347    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287111   -0.006225   14.976034    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787953    1.822002   15.772427    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566378    4.028690   15.788071    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481550    1.429901   16.591366    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.276948    3.662640   16.604127    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197683    1.091726   17.459836    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976125    3.280505   17.538121    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920696    0.705354   18.257327    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.686505    2.916488   18.335541    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586048    0.347193   19.070595    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.400338    2.563723   19.156329    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883496    4.406603   10.092170    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667174    6.586966   10.087234    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370441    6.268272   10.867653    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.044476    5.877887   11.663954    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752643    5.515945   12.523941    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.485145    5.133255   13.343335    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.200890    4.799170   14.167902    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.649380    6.610436   14.972350    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872861    4.408057   14.967692    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371490    6.256044   15.802023    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.085726    5.885121   16.613564    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.789967    5.529237   17.536234    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.496502    5.150934   18.260243    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.153582    4.802961   19.045860    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.913168    6.956565   19.008918    ( 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 08:42:43  -115.122809  -1.97
iter:   2 08:43:44  -136.180417  -1.48  -1.98
iter:   3 08:44:43  -115.220084  -2.04  -1.57
iter:   4 08:45:43  -112.591447  -2.53  -2.07
iter:   5 08:46:42  -112.345504  -3.16  -2.54
iter:   6 08:47:41  -112.359132c -3.84  -2.82
iter:   7 08:48:42  -112.318126c -4.29  -2.82
iter:   8 08:49:42  -112.313524c -4.39  -3.04
iter:   9 08:50:42  -112.308429c -4.45  -3.14
iter:  10 08:51:43  -112.307085c -5.03  -3.37
iter:  11 08:52:43  -112.307414c -5.47  -3.44
iter:  12 08:53:42  -112.306733c -5.16  -3.50
iter:  13 08:54:42  -112.307634c -5.34  -3.54
iter:  14 08:55:43  -112.306779c -6.01  -3.77
iter:  15 08:56:43  -112.306712c -6.04  -3.71
iter:  16 08:57:41  -112.306599c -5.83  -3.97
iter:  17 08:58:43  -112.306616c -6.45  -4.15c
iter:  18 08:59:44  -112.306481c -6.74  -4.22c
iter:  19 09:00:44  -112.306575c -6.83  -4.30c
iter:  20 09:01:47  -112.306323c -6.94  -4.41c
iter:  21 09:02:45  -112.306495c -7.42c -4.35c

Converged after 21 iterations.

Dipole moment: (3.241477, 0.965296, -0.146495) |e|*Ang

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

Kinetic:       -192.921464
Potential:      +27.223319
External:        +0.000000
XC:             +57.261330
Entropy (-ST):   -2.156606
Local:           -2.791376
--------------------------
Free energy:   -113.384798
Extrapolated:  -112.306495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37203    1.40567
  0   291     -0.36548    1.37799
  0   292     -0.32716    1.20320
  0   293     -0.30215    1.08087

  1   290     -0.34780    1.29979
  1   291     -0.31830    1.16038
  1   292     -0.29608    1.05065
  1   293     -0.26960    0.91845


Fermi level: -0.28594

No gap

Forces in eV/Ang:
  0 Pd    0.08769    0.00743    0.06367
  1 Pd    0.13344   -0.07401    0.03667
  2 Pd   -0.03672    0.03159   -0.00447
  3 Pd    0.00108    0.04329   -0.01483
  4 Au   -0.05779   -0.01745   -0.19499
  5 Pd   -0.00483    0.05458   -0.09933
  6 Au   -0.04557    0.04371    0.07180
  7 Pd   -0.02680    0.09847    0.10100
  8 Pd   -0.00995    0.05144   -0.01819
  9 Pd   -0.00384    0.01046    0.00415
 10 Pd    0.02823    0.08320   -0.09572
 11 Pd    0.00161    0.00209   -0.03222
 12 Pd    0.02104    0.08458    0.04963
 13 Pd   -0.01842   -0.00750   -0.01210
 14 Pd   -0.03193    0.05930    0.05461
 15 Pd   -0.00847    0.00003    0.04356
 16 Pd    0.01504    0.06906    0.03700
 17 Au    0.00828   -0.02479   -0.05041
 18 Pd    0.03541    0.03458    0.00890
 19 Au    0.02911    0.02807    0.08713
 20 Pd    0.02802    0.00677   -0.02008
 21 Au    0.08618   -0.01029    0.06839
 22 Pd   -0.04177    0.05326   -0.05248
 23 Au    0.01419    0.07880    0.00983
 24 Pd   -0.00149   -0.02984    0.03435
 25 Pd    0.08868   -0.02618    0.03538
 26 Pd   -0.05594   -0.00542   -0.05367
 27 Pd   -0.11104   -0.08969   -0.00124
 28 Pd   -0.00753   -0.03385    0.05370
 29 Au    0.03032   -0.05759   -0.02223
 30 Pd   -0.04323   -0.05164   -0.06065
 31 Pd    0.01258   -0.07056    0.03805
 32 Pd   -0.01118   -0.04510    0.11404
 33 Pd    0.00610   -0.07862   -0.09061
 34 Pd    0.04502   -0.11736   -0.12334
 35 Au    0.00821   -0.04861    0.11539
 36 Pd    0.01486   -0.07947   -0.00927
 37 Pd   -0.07948    0.02514   -0.05099
 38 Pd   -0.10163   -0.00286   -0.02900

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356757    0.012514   10.211388    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.145557    2.140026   10.132659    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.541583    4.042393   10.871571    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.814651    1.841153   10.886870    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.234781    3.650585   11.506037    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444654    1.457614   11.635464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.962166    3.312169   12.534167    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143824    1.089218   12.548464    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708485    2.908552   13.349563    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900411    0.737099   13.338498    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398299    2.538577   14.143708    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612015    0.377397   14.143647    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071747    2.164092   14.972055    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286566   -0.009956   14.971359    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780081    1.832246   15.775785    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.557258    4.028234   15.794802    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483680    1.435400   16.592434    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.277488    3.655948   16.591808    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209204    1.098384   17.465523    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.983472    3.282104   17.579168    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.933785    0.699735   18.252341    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.702840    2.911373   18.367054    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577749    0.352711   19.058430    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.407515    2.579018   19.177029    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887197    4.403503   10.104682    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685269    6.579899   10.098838    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.356471    6.277809   10.852883    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014048    5.863711   11.652844    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747570    5.515197   12.532822    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.493840    5.122195   13.336301    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198583    4.798611   14.154452    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.646722    6.601235   14.977300    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.871923    4.402895   14.987537    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.368759    6.248863   15.784847    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.098778    5.868051   16.588308    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.798364    5.525577   17.582541    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.502101    5.140383   18.258097    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.131872    4.818432   19.026721    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.877518    6.954838   18.984617    ( 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 09:04:16  -113.545478  -1.93
iter:   2 09:05:18  -123.180285  -1.87  -2.18
iter:   3 09:06:16  -113.326748  -2.30  -1.76
iter:   4 09:07:17  -112.410734  -2.91  -2.27
iter:   5 09:08:18  -112.404272  -3.53  -2.84
iter:   6 09:09:20  -112.390115c -4.10  -2.82
iter:   7 09:10:20  -112.379126c -4.42  -2.96
iter:   8 09:11:20  -112.371084c -4.27  -3.05
iter:   9 09:12:23  -112.370053c -4.74  -3.31
iter:  10 09:13:25  -112.369144c -4.96  -3.42
iter:  11 09:14:24  -112.371843c -5.15  -3.51
iter:  12 09:15:25  -112.369368c -5.44  -3.54
iter:  13 09:16:26  -112.369213c -5.80  -3.72
iter:  14 09:17:29  -112.369002c -5.80  -3.61
iter:  15 09:18:29  -112.368924c -5.93  -3.93
iter:  16 09:19:30  -112.368918c -6.20  -4.07c
iter:  17 09:20:32  -112.368909c -6.55  -4.14c
iter:  18 09:21:33  -112.368782c -6.75  -4.20c
iter:  19 09:22:33  -112.369120c -7.03  -4.28c
iter:  20 09:23:33  -112.368813c -6.92  -4.19c
iter:  21 09:24:34  -112.368846c -7.13  -4.42c
iter:  22 09:25:35  -112.368825c -7.44c -4.50c

Converged after 22 iterations.

Dipole moment: (2.606131, 0.988822, -0.151389) |e|*Ang

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

Kinetic:       -194.190965
Potential:      +28.196062
External:        +0.000000
XC:             +57.467929
Entropy (-ST):   -2.138656
Local:           -2.772523
--------------------------
Free energy:   -113.438154
Extrapolated:  -112.368825

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38563    1.40611
  0   291     -0.37924    1.37912
  0   292     -0.33964    1.19835
  0   293     -0.31254    1.06543

  1   290     -0.35927    1.29055
  1   291     -0.33112    1.15711
  1   292     -0.30929    1.04925
  1   293     -0.28025    0.90435


Fermi level: -0.29944

No gap

Forces in eV/Ang:
  0 Pd    0.02907   -0.01985   -0.06677
  1 Pd    0.04245   -0.00788   -0.00824
  2 Pd    0.01743    0.01049   -0.01274
  3 Pd   -0.00438    0.03082    0.01533
  4 Au    0.02934   -0.03660   -0.08356
  5 Pd    0.04089    0.00640    0.00042
  6 Au   -0.01604    0.00116    0.03686
  7 Pd    0.02968    0.02584    0.04956
  8 Pd   -0.04475    0.03237    0.02294
  9 Pd   -0.01148    0.00903    0.06611
 10 Pd   -0.05189    0.05072   -0.02016
 11 Pd   -0.03372    0.05794   -0.01201
 12 Pd    0.02422    0.02084    0.09001
 13 Pd   -0.02333    0.03510    0.01600
 14 Pd    0.02840   -0.01846    0.07414
 15 Pd    0.02545   -0.01630    0.02641
 16 Pd    0.01604    0.01873    0.01200
 17 Au    0.02129   -0.01981   -0.01200
 18 Pd   -0.01028   -0.03720    0.00582
 19 Au    0.02410    0.02377    0.02865
 20 Pd   -0.02775    0.00305   -0.02010
 21 Au    0.00012    0.03499   -0.01666
 22 Pd   -0.00898    0.00864   -0.08129
 23 Au    0.03331    0.01580   -0.04870
 24 Pd   -0.04630   -0.01245    0.00819
 25 Pd    0.00259   -0.00068    0.02389
 26 Pd    0.02127   -0.04171   -0.01391
 27 Pd   -0.00669   -0.01673    0.02332
 28 Pd   -0.01886    0.00038    0.04464
 29 Au   -0.01589    0.01780   -0.05460
 30 Pd   -0.04901   -0.05207   -0.05712
 31 Pd    0.01115   -0.03155    0.04018
 32 Pd    0.01002   -0.02718    0.06031
 33 Pd    0.04529   -0.02499   -0.04026
 34 Pd   -0.01269   -0.01434   -0.02983
 35 Au   -0.03218   -0.00195   -0.00195
 36 Pd   -0.02221   -0.01380   -0.03112
 37 Pd   -0.00578   -0.02365   -0.00123
 38 Pd   -0.00654    0.01990    0.02924

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.365717    0.011100   10.212582    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.156522    2.134761   10.135897    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.540552    4.044763   10.869358    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815553    1.845707   10.888208    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.234689    3.645846   11.483248    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446776    1.459064   11.630018    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.957985    3.313820   12.539613    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145056    1.093803   12.556971    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704698    2.911764   13.351702    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899361    0.738438   13.345179    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394312    2.544732   14.137768    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609388    0.383827   14.139910    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074589    2.166092   14.982389    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284393   -0.006869   14.972224    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781910    1.831751   15.784149    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.557584    4.026226   15.799116    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485751    1.437755   16.593737    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.279807    3.652148   16.588888    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210047    1.095486   17.467303    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.987614    3.284745   17.590867    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.933566    0.698544   18.249184    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.705277    2.914440   18.371479    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575538    0.353996   19.047272    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.412796    2.583081   19.176319    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882935    4.401939   10.108035    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688293    6.578584   10.103775    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.356539    6.275624   10.848898    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.007672    5.859907   11.652803    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.744287    5.515895   12.538862    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.494186    5.122445   13.328274    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.193288    4.793620   14.145251    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.646770    6.596880   14.982499    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.873142    4.399562   14.997504    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372874    6.246054   15.777985    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099993    5.864512   16.581345    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.796812    5.524810   17.591524    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.500592    5.137651   18.254165    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.127343    4.819162   19.022740    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.869715    6.956735   18.982374    ( 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 09:27:02  -112.422104  -2.88
iter:   2 09:28:03  -113.078476  -3.25  -2.87
iter:   3 09:29:03  -112.388893  -3.65  -2.30
iter:   4 09:30:05  -112.385548  -4.43  -3.28
iter:   5 09:31:05  -112.384371c -4.95  -3.32
iter:   6 09:32:06  -112.383395c -5.14  -3.46
iter:   7 09:33:08  -112.383069c -5.26  -3.58
iter:   8 09:34:09  -112.384775c -5.52  -3.72
iter:   9 09:35:08  -112.382906c -5.84  -3.65
iter:  10 09:36:10  -112.382882c -5.98  -3.79
iter:  11 09:37:10  -112.383407c -6.05  -4.01c
iter:  12 09:38:11  -112.382991c -6.40  -4.03c
iter:  13 09:39:11  -112.382964c -6.82  -4.19c
iter:  14 09:40:13  -112.383035c -6.78  -4.28c
iter:  15 09:41:13  -112.382665c -6.76  -4.31c
iter:  16 09:42:14  -112.382808c -7.23  -4.36c
iter:  17 09:43:14  -112.382844c -7.59c -4.67c

Converged after 17 iterations.

Dipole moment: (2.346636, 0.750057, -0.120184) |e|*Ang

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

Kinetic:       -194.170743
Potential:      +28.138906
External:        +0.000000
XC:             +57.482280
Entropy (-ST):   -2.133924
Local:           -2.766324
--------------------------
Free energy:   -113.449806
Extrapolated:  -112.382844

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38829    1.40813
  0   291     -0.38181    1.38075
  0   292     -0.34030    1.19100
  0   293     -0.31329    1.05828

  1   290     -0.36121    1.28941
  1   291     -0.33227    1.15206
  1   292     -0.31186    1.05114
  1   293     -0.28155    0.89996


Fermi level: -0.30162

No gap

Forces in eV/Ang:
  0 Pd    0.01504   -0.01056   -0.03105
  1 Pd    0.02293   -0.01240   -0.01637
  2 Pd    0.00469    0.00090   -0.01450
  3 Pd    0.01489    0.00855    0.04116
  4 Au    0.02595   -0.03172   -0.05490
  5 Pd    0.03116   -0.00572    0.00255
  6 Au    0.00734   -0.01082    0.02934
  7 Pd    0.01358    0.00011    0.01503
  8 Pd   -0.04055    0.03170    0.01258
  9 Pd   -0.00616    0.01113    0.04065
 10 Pd   -0.03030    0.03197   -0.01726
 11 Pd   -0.01647    0.03645   -0.01117
 12 Pd    0.01772    0.00604    0.06345
 13 Pd   -0.03074    0.01562    0.00546
 14 Pd    0.02397   -0.01883    0.05175
 15 Pd    0.03478    0.00073   -0.00397
 16 Pd    0.01357    0.00895   -0.00815
 17 Au    0.02298    0.00442   -0.01067
 18 Pd   -0.00619   -0.02600    0.00807
 19 Au   -0.00981    0.00665    0.01478
 20 Pd   -0.01455   -0.00475   -0.00734
 21 Au    0.00520    0.01328   -0.00536
 22 Pd   -0.00468    0.00014   -0.06568
 23 Au    0.01042   -0.00250   -0.04669
 24 Pd   -0.02799   -0.00303    0.01863
 25 Pd    0.00232   -0.00009    0.03720
 26 Pd    0.01650   -0.00809   -0.01965
 27 Pd    0.01954    0.01922    0.00468
 28 Pd   -0.02143   -0.00409    0.03276
 29 Au   -0.02281    0.01442   -0.03199
 30 Pd   -0.03008   -0.01879   -0.03176
 31 Pd    0.01166   -0.03243    0.02028
 32 Pd   -0.01052   -0.01341    0.02453
 33 Pd    0.03007   -0.03397   -0.04284
 34 Pd   -0.02594   -0.01477   -0.01727
 35 Au   -0.03092    0.01833   -0.00813
 36 Pd   -0.00784    0.00738   -0.03547
 37 Pd    0.00357    0.00097   -0.00677
 38 Pd   -0.00728    0.00944    0.02614

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.378989    0.009006   10.214351    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.172766    2.126961   10.140693    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.539026    4.048276   10.866081    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816888    1.852453   10.890191    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.234553    3.638826   11.449489    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449919    1.461211   11.621950    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951792    3.316265   12.547679    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146882    1.100595   12.569575    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699089    2.916521   13.354871    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897806    0.740422   13.355076    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388406    2.553850   14.128970    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605497    0.393353   14.134373    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078799    2.169055   14.997699    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281173   -0.002296   14.973506    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784620    1.831017   15.796539    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558067    4.023250   15.805507    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488817    1.441244   16.595669    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.283243    3.646520   16.584563    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211295    1.091192   17.469939    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.993749    3.288657   17.608197    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.933240    0.696781   18.244507    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.708887    2.918984   18.378034    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572263    0.355899   19.030742    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.420619    2.589100   19.175267    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876622    4.399623   10.113002    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692772    6.576636   10.111088    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.356640    6.272387   10.842993    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.998228    5.854272   11.652743    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739425    5.516929   12.547810    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.494699    5.122815   13.316384    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.185443    4.786225   14.131622    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.646842    6.590429   14.990201    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874947    4.394624   15.012269    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378968    6.241894   15.767819    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101791    5.859269   16.571030    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.794512    5.523674   17.604831    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.498358    5.133603   18.248340    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.120634    4.820243   19.016843    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.858156    6.959546   18.979050    ( 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 09:44:46  -112.960333  -2.52
iter:   2 09:45:47  -121.871311  -2.05  -2.29
iter:   3 09:46:46  -112.959614  -2.59  -1.75
iter:   4 09:47:46  -112.442296  -3.23  -2.43
iter:   5 09:48:47  -112.398990  -3.90  -2.94
iter:   6 09:49:47  -112.397243c -4.63  -3.21
iter:   7 09:50:47  -112.393991c -4.78  -3.28
iter:   8 09:51:46  -112.392162c -4.94  -3.43
iter:   9 09:52:47  -112.391957c -5.44  -3.47
iter:  10 09:53:48  -112.391558c -5.72  -3.67
iter:  11 09:54:48  -112.391131c -5.75  -3.78
iter:  12 09:55:48  -112.391406c -5.85  -3.90
iter:  13 09:56:49  -112.391321c -6.27  -3.98
iter:  14 09:57:49  -112.391008c -6.34  -4.08c
iter:  15 09:58:51  -112.391541c -6.67  -4.30c
iter:  16 09:59:51  -112.390977c -6.64  -4.08c
iter:  17 10:00:53  -112.390937c -7.15  -4.50c
iter:  18 10:01:55  -112.391001c -7.52c -4.55c

Converged after 18 iterations.

Dipole moment: (1.967314, 0.400881, -0.076909) |e|*Ang

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

Kinetic:       -194.050433
Potential:      +27.978099
External:        +0.000000
XC:             +57.500373
Entropy (-ST):   -2.126680
Local:           -2.755700
--------------------------
Free energy:   -113.454341
Extrapolated:  -112.391001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39283    1.41131
  0   291     -0.38562    1.38091
  0   292     -0.34215    1.18176
  0   293     -0.31503    1.04816

  1   290     -0.36475    1.28837
  1   291     -0.33477    1.14584
  1   292     -0.31570    1.05149
  1   293     -0.28384    0.89264


Fermi level: -0.30539

No gap

Forces in eV/Ang:
  0 Pd   -0.01176    0.00361    0.01121
  1 Pd   -0.02438   -0.00805   -0.02933
  2 Pd   -0.00568   -0.01751   -0.00934
  3 Pd    0.04070   -0.02948    0.07900
  4 Au    0.02638   -0.01942   -0.01475
  5 Pd    0.01273   -0.02711    0.02115
  6 Au    0.04196   -0.03071    0.01770
  7 Pd   -0.00554   -0.04089   -0.04863
  8 Pd   -0.03220    0.03017    0.00853
  9 Pd   -0.00075    0.01204    0.00751
 10 Pd   -0.00105   -0.00501    0.01553
 11 Pd    0.00926    0.00043    0.00343
 12 Pd    0.00976   -0.02002    0.01826
 13 Pd   -0.03919   -0.00988    0.00068
 14 Pd    0.02133   -0.02559    0.01273
 15 Pd    0.04806    0.02415   -0.05485
 16 Pd    0.00933   -0.00974   -0.03535
 17 Au    0.02178    0.03831   -0.00624
 18 Pd   -0.00370   -0.00923    0.01694
 19 Au   -0.05986   -0.02285    0.00284
 20 Pd   -0.00713   -0.01500    0.01512
 21 Au    0.00374   -0.01176    0.00827
 22 Pd    0.00848   -0.02084   -0.02889
 23 Au   -0.01734   -0.02991   -0.04049
 24 Pd   -0.00391    0.01370    0.02620
 25 Pd   -0.01006    0.00670    0.05057
 26 Pd    0.01570    0.03444   -0.01392
 27 Pd    0.06757    0.07629   -0.02005
 28 Pd   -0.02020   -0.01066    0.00564
 29 Au   -0.03874    0.01901    0.00398
 30 Pd    0.00507    0.03267    0.02832
 31 Pd    0.01297   -0.02297   -0.00601
 32 Pd   -0.03612    0.00715   -0.03910
 33 Pd    0.00399   -0.03569   -0.03258
 34 Pd   -0.04672   -0.00105    0.02095
 35 Au   -0.03090    0.04956   -0.01776
 36 Pd    0.01300    0.04498   -0.03593
 37 Pd    0.02653    0.02993   -0.00364
 38 Pd    0.00563   -0.00545    0.02750

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.376946    0.008900   10.212239    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.169786    2.127251   10.137092    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.539578    4.046607   10.865520    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.820140    1.849903   10.897203    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.237986    3.637229   11.451312    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451939    1.459067   11.625165    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.954793    3.313277   12.549111    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147395    1.097600   12.565372    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695830    2.919627   13.355641    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897559    0.741411   13.356287    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387750    2.554447   14.130070    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605423    0.393399   14.134495    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079839    2.167891   15.000360    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277727   -0.002717   14.973952    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786952    1.828803   15.799134    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562472    4.025129   15.801791    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489827    1.441340   16.593740    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.285307    3.649307   16.585112    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210068    1.090383   17.470901    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.988806    3.287309   17.606225    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.931887    0.696082   18.245724    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.708970    2.918918   18.376430    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573166    0.354357   19.027847    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.419034    2.586386   19.169360    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875507    4.400612   10.114684    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691444    6.577495   10.115210    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.358774    6.274118   10.842564    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.004866    5.860552   11.652291    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.737775    5.515917   12.548420    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.491703    5.124649   13.315671    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.184985    4.787936   14.132980    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.648001    6.588200   14.990410    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872022    4.395049   15.009929    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379771    6.238575   15.765211    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097506    5.859056   16.573568    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.791134    5.526729   17.600655    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.498807    5.137085   18.244893    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.123682    4.821641   19.017402    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.860080    6.959423   18.983348    ( 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 10:03:23  -112.405034  -3.39
iter:   2 10:04:26  -112.405984  -4.22  -3.15
iter:   3 10:05:27  -112.419061c -4.43  -3.18
iter:   4 10:06:28  -112.397639c -4.77  -2.94
iter:   5 10:07:31  -112.395042c -5.27  -3.45
iter:   6 10:08:31  -112.394985c -5.55  -3.65
iter:   7 10:09:32  -112.395097c -5.65  -3.77
iter:   8 10:10:34  -112.395179c -6.08  -3.90
iter:   9 10:11:33  -112.394839c -6.23  -3.99
iter:  10 10:12:35  -112.395735c -6.31  -3.86
iter:  11 10:13:36  -112.394990c -6.52  -3.98
iter:  12 10:14:38  -112.395035c -6.76  -4.21c
iter:  13 10:15:40  -112.395046c -7.26  -4.36c
iter:  14 10:16:39  -112.395065c -7.20  -4.45c
iter:  15 10:17:40  -112.394986c -7.27  -4.62c
iter:  16 10:18:42  -112.395185c -7.57c -4.62c

Converged after 16 iterations.

Dipole moment: (1.990409, 0.435469, -0.080853) |e|*Ang

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

Kinetic:       -193.835967
Potential:      +27.837377
External:        +0.000000
XC:             +57.444633
Entropy (-ST):   -2.127829
Local:           -2.777315
--------------------------
Free energy:   -113.459100
Extrapolated:  -112.395185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39134    1.41169
  0   291     -0.38404    1.38090
  0   292     -0.34030    1.18042
  0   293     -0.31334    1.04759

  1   290     -0.36266    1.28602
  1   291     -0.33310    1.14539
  1   292     -0.31396    1.05069
  1   293     -0.28257    0.89416


Fermi level: -0.30381

No gap

Forces in eV/Ang:
  0 Pd    0.00095   -0.00259   -0.00675
  1 Pd    0.01220   -0.00597   -0.01443
  2 Pd    0.00519   -0.01185   -0.00890
  3 Pd    0.00920   -0.01173    0.03999
  4 Au    0.01516    0.01210   -0.00040
  5 Pd    0.00454    0.00144    0.01806
  6 Au   -0.00734   -0.01349   -0.00151
  7 Pd    0.00060   -0.00917   -0.00234
  8 Pd   -0.00106    0.01409    0.02126
  9 Pd   -0.00294   -0.00038    0.02398
 10 Pd    0.01634   -0.00307   -0.00064
 11 Pd    0.00267    0.00440   -0.00833
 12 Pd   -0.00350   -0.02734   -0.00209
 13 Pd   -0.00879    0.00033   -0.00124
 14 Pd    0.01004   -0.00593    0.00593
 15 Pd    0.01066    0.00677   -0.03393
 16 Pd    0.00482   -0.00200   -0.03362
 17 Au    0.00696    0.00884   -0.01149
 18 Pd   -0.00592   -0.00876    0.00808
 19 Au   -0.00829   -0.02039    0.01103
 20 Pd    0.00083   -0.00116    0.00877
 21 Au   -0.01932    0.01067    0.00032
 22 Pd    0.00416   -0.00466   -0.01890
 23 Au   -0.00954   -0.00832   -0.02133
 24 Pd    0.00424   -0.00489    0.02102
 25 Pd   -0.00200    0.00215    0.03307
 26 Pd    0.01555    0.00448   -0.00730
 27 Pd    0.02458    0.02149    0.00217
 28 Pd   -0.01424    0.00037    0.01022
 29 Au   -0.01004    0.00454   -0.02330
 30 Pd    0.00730    0.00864   -0.01089
 31 Pd   -0.00865   -0.00511   -0.00814
 32 Pd   -0.02368    0.00286   -0.00732
 33 Pd   -0.00178   -0.00511   -0.03012
 34 Pd   -0.01184    0.00898    0.00766
 35 Au   -0.01637    0.00137   -0.01113
 36 Pd    0.00056    0.01670   -0.01974
 37 Pd   -0.00023    0.01225    0.00712
 38 Pd   -0.00288    0.00394    0.01926

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.832    23.832   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    125.645   125.645   1.3% ||
Hamiltonian:                                19.686     0.103   0.0% |
 Atomic:                                     3.785     2.210   0.0% |
  XC Correction:                             1.575     1.575   0.0% |
 Calculate atomic Hamiltonians:              9.195     9.195   0.1% |
 Communicate:                                0.475     0.475   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.076     0.076   0.0% |
 XC 3D grid:                                 6.052     6.052   0.1% |
LCAO initialization:                        64.646     0.474   0.0% |
 LCAO eigensolver:                           6.152     0.002   0.0% |
  Calculate projections:                     0.045     0.045   0.0% |
  DenseAtomicCorrection:                     0.045     0.045   0.0% |
  Distribute overlap matrix:                 0.156     0.156   0.0% |
  Orbital Layouts:                           0.338     0.338   0.0% |
  Potential matrix:                          5.525     5.525   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                              56.304    56.304   0.6% |
 Set positions (LCAO WFS):                   1.717     0.458   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.769     0.769   0.0% |
  ST tci:                                    0.373     0.373   0.0% |
  mktci:                                     0.113     0.113   0.0% |
PWDescriptor:                                0.535     0.535   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                                9393.854   339.364   3.5% ||
 Davidson:                                8011.625  1723.098  17.8% |------|
  Apply H:                                 645.765   633.095   6.5% |--|
   HMM T:                                   12.670    12.670   0.1% |
  Subspace diag:                          1323.304     0.051   0.0% |
   calc_h_matrix:                          904.884   257.805   2.7% ||
    Apply H:                               647.079   633.058   6.5% |--|
     HMM T:                                 14.021    14.021   0.1% |
   diagonalize:                             22.840    22.840   0.2% |
   rotate_psi:                             395.530   395.530   4.1% |-|
  calc. matrices:                         2888.174  1608.321  16.6% |------|
   Apply H:                               1279.853  1254.124  13.0% |----|
    HMM T:                                  25.729    25.729   0.3% |
  diagonalize:                             646.429   646.429   6.7% |--|
  rotate_psi:                              784.855   784.855   8.1% |--|
 Density:                                  578.550     0.009   0.0% |
  Atomic density matrices:                   2.048     2.048   0.0% |
  Mix:                                     229.778   229.778   2.4% ||
  Multipole moments:                         0.183     0.183   0.0% |
  Pseudo density:                          346.533   346.524   3.6% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              430.711     1.916   0.0% |
  Atomic:                                   89.247    57.686   0.6% |
   XC Correction:                           31.561    31.561   0.3% |
  Calculate atomic Hamiltonians:           197.955   197.955   2.0% ||
  Communicate:                              10.023    10.023   0.1% |
  Poisson:                                   1.520     1.520   0.0% |
  XC 3D grid:                              130.049   130.049   1.3% ||
 Orthonormalize:                            33.603     0.004   0.0% |
  calc_s_matrix:                             5.883     5.883   0.1% |
  inverse-cholesky:                          0.431     0.431   0.0% |
  projections:                              18.168    18.168   0.2% |
  rotate_psi_s:                              9.117     9.117   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      47.374    47.374   0.5% |
-------------------------------------------------------------------
Total:                                              9675.616 100.0%

Memory usage: 953.54 MiB
Date: Mon Mar 27 10:18:59 2023
