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

User:   lacmarco@node436.cluster
Date:   Mon Mar 27 12:08:48 2023
Arch:   x86_64
Pid:    1162
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: -13577760.494947

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): 54566, 54666
  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: 54*54*125 grid
  Fine grid: 108*108*250 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 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.04 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Au     Pd    Pd     PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Au            
       Au     Pd    APd    AAu    Au     Pd                 
                          Pd     Pd     Au     Au           
               Au    PPd    PPd    PAu    Pd                
                                                            
                Pd    PPd    PPd    PPd    Pd               
           Pd    PPd    PPd    APd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Au     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:16:47  -234.305941
iter:   2 12:19:50  -220.029994  -1.32  -1.20
iter:   3 12:22:53  -240.854869  -1.32  -1.26
iter:   4 12:25:59  -202.660336  -1.20  -1.22
iter:   5 12:29:04  -196.163456  -0.70  -1.40
iter:   6 12:32:10  -187.461647  -1.90  -1.74
iter:   7 12:35:15  -184.220344  -2.30  -1.79
iter:   8 12:38:20  -182.435494  -2.11  -1.85
iter:   9 12:41:24  -184.158928  -2.02  -1.94
iter:  10 12:44:28  -181.488132  -2.74  -1.96
iter:  11 12:47:31  -181.258201  -3.13  -2.07
iter:  12 12:50:34  -181.143998c -3.13  -2.14
iter:  13 12:53:36  -180.945903c -3.01  -2.25
iter:  14 12:56:40  -180.908894c -3.45  -2.48
iter:  15 12:59:43  -181.144202c -3.40  -2.58
iter:  16 13:02:49  -180.921846c -3.70  -2.46
iter:  17 13:05:51  -180.813846c -4.07  -2.62
iter:  18 13:08:55  -180.795957c -4.28  -2.82
iter:  19 13:12:01  -180.787729c -4.41  -2.95
iter:  20 13:15:09  -180.784819c -4.65  -3.02
iter:  21 13:18:18  -180.794064c -4.43  -3.09
iter:  22 13:21:51  -180.829823c -4.47  -3.02
iter:  23 13:24:57  -180.781519c -4.64  -2.92
iter:  24 13:28:02  -180.780347c -5.08  -3.29
iter:  25 13:31:06  -180.780078c -5.66  -3.32
iter:  26 13:34:10  -180.779737c -5.83  -3.37
iter:  27 13:37:13  -180.779525c -5.68  -3.47
iter:  28 13:40:21  -180.788198c -5.19  -3.58
iter:  29 13:43:27  -180.779648c -5.65  -3.37
iter:  30 13:46:33  -180.779373c -6.30  -3.82
iter:  31 13:49:39  -180.779509c -6.49  -3.89
iter:  32 13:52:46  -180.779612c -6.53  -4.00c
iter:  33 13:55:55  -180.779439c -6.78  -4.06c
iter:  34 13:59:05  -180.779721c -6.90  -4.15c
iter:  35 14:02:11  -180.779122c -6.95  -4.10c
iter:  36 14:05:14  -180.778929c -6.76  -4.24c
iter:  37 14:08:20  -180.778981c -7.26  -4.42c
iter:  38 14:11:25  -180.778936c -7.83c -4.52c

Converged after 38 iterations.

Dipole moment: (-32.553238, -0.010683, 0.062511) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -303.162389
Potential:      +37.299249
External:        +0.000000
XC:             +91.272448
Entropy (-ST):   -3.475708
Local:           -4.450389
--------------------------
Free energy:   -182.516790
Extrapolated:  -180.778936

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50522    1.46476
  0   470     -0.49042    1.40477
  0   471     -0.46525    1.29450
  0   472     -0.45353    1.24011

  1   469     -0.45665    1.25476
  1   470     -0.43065    1.12974
  1   471     -0.42341    1.09404
  1   472     -0.40870    1.02074


Fermi level: -0.40455

No gap

Forces in eV/Ang:
  0 Pd    0.13972    0.01150    0.06192
  1 Pd   -0.02131   -0.02483    0.11032
  2 Pd   -0.01815    0.09752   -0.05128
  3 Pd   -0.06464   -0.14562    0.07123
  4 Pd   -0.02213   -0.20475   -0.09007
  5 Pd   -0.01045    0.30090    0.04682
  6 Pd   -0.02799   -0.11268   -0.32696
  7 Pd    0.00504    0.09054   -0.08663
  8 Pd    0.14890   -0.24619   -0.06689
  9 Au    0.25154    0.14543    0.36775
 10 Pd   -0.18703   -0.05164   -0.14356
 11 Au   -0.13668    0.35484    0.36139
 12 Pd   -0.00508    0.01512   -0.06500
 13 Pd   -0.01522    0.13053    0.08919
 14 Pd   -0.12679   -0.03928   -0.06322
 15 Pd   -0.13709   -0.00813    0.09731
 16 Pd    0.00854    0.02299    0.05755
 17 Au    0.00338    0.00034   -0.41306
 18 Pd   -0.01163    0.10049   -0.05464
 19 Au   -0.25203    0.01196   -0.01569
 20 Pd    0.04418    0.02698    0.07042
 21 Pd   -0.13511    0.00485    0.00840
 22 Pd   -0.10876    0.18987    0.07778
 23 Pd   -0.02100    0.11656    0.16451
 24 Pd   -0.01199   -0.14714    0.07750
 25 Pd   -0.19194    0.03390    0.15366
 26 Pd   -0.19231    0.18588    0.09260
 27 Au   -0.21446    0.04525    0.46020
 28 Pd   -0.25415    0.03202    0.05173
 29 Pd   -0.11590   -0.01383   -0.07240
 30 Pd    0.03854    0.09858   -0.25438
 31 Pd   -0.13040    0.10062   -0.07491
 32 Pd    0.01757   -0.00395    0.05263
 33 Au    0.01801    0.01129   -0.45087
 34 Pd    0.07918    0.10269    0.07853
 35 Pd   -0.06120    0.03817   -0.27757
 36 Pd    0.10427   -0.03096   -0.08400
 37 Pd    0.10581    0.05611   -0.31615
 38 Pd   -0.10375    0.15317    0.04116
 39 Au   -0.10221    0.00938   -0.23361
 40 Pd   -0.22627    0.10272   -0.21803
 41 Au    0.14814   -0.21993   -0.02962
 42 Au    0.18647   -0.09163   -0.20654
 43 Pd    0.09407    0.08599    0.03620
 44 Pd    0.14180   -0.18941    0.21589
 45 Au   -0.13813   -0.06997    0.80495
 46 Pd   -0.01223    0.09063    0.26119
 47 Pd    0.13350   -0.02198    0.06506
 48 Pd    0.00400   -0.09411   -0.17085
 49 Pd    0.00495   -0.01045    0.10499
 50 Pd    0.00080   -0.14866   -0.06274
 51 Pd    0.17528   -0.14990    0.17310
 52 Pd    0.14074   -0.09939   -0.26230
 53 Au    0.20736    0.11024   -0.19109
 54 Pd   -0.07019   -0.33842   -0.13094
 55 Au   -0.10571    0.21008   -0.02523
 56 Pd    0.08819   -0.09546   -0.21373
 57 Pd    0.27556    0.22837   -0.00452
 58 Pd    0.13040   -0.40127   -0.21980
 59 Pd    0.14172   -0.10018    0.05909
 60 Pd    0.02217   -0.03745   -0.22029
 61 Au    0.18017   -0.15396    0.65302
 62 Pd    0.18153   -0.06307    0.10013

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716244    0.001150   10.006192    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118905    2.454889   10.011032    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.537985    0.009752    9.994872    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952101    2.442810   10.007123    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375117    3.256021   12.307825    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957519    0.849214   12.321514    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537002    3.265228   12.284136    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121540    0.828178   12.308170    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.554691    1.613629   14.626976    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.983719    4.110163   14.670441    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.358626    1.633084   14.619309    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.782426    4.131105   14.669804    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214350    4.916256   16.943998    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794572    2.470425   16.959417    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.945886    2.453444   16.944176    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.526091    4.913931   10.009731    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.959419    7.374415   10.005755    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.377668    4.914778    9.958694    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.794931    7.382165    9.994536    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.189655    8.192436   12.315263    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.800512    5.736566   12.323875    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.363818    8.191725   12.317673    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.947689    5.752855   12.324610    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.375229    6.564648   14.650116    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.794895    8.995650   14.641415    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.195664    6.556382   14.649032    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.614391    9.028952   14.642925    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.355884    0.004525   16.996517    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.608208    7.375318   16.955671    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.528211   -0.001383   16.943258    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.799947    7.381974   16.925060    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.364289    0.010062    9.992509    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.797851    2.456977   10.005263    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.866544    0.001129    9.954913    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.291425    2.467641   10.007853    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.696151    3.280313   12.289076    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.293934    0.816028   12.308433    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.225440    3.282107   12.285218    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.785719    0.834441   12.320949    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.204637    1.639186   14.610304    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.610996    4.105892   14.611862    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.717085    1.616255   14.630704    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.139683    4.086457   14.613012    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.549208    4.923343   16.954117    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.135216    2.438431   16.972087    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.688459    4.907747   17.030993    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.282284    2.466435   16.976616    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.228208    4.912546   10.006506    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.634022    7.362705    9.982915    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702767    4.913700   10.010499    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121116    7.357250    9.993726    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.557329    8.176250   12.334143    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.135111    5.723929   12.290603    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.073123    8.202265   12.297723    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.626604    5.700026   12.303738    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.041816    6.574000   14.631142    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.479971    9.000818   14.612292    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.567357    6.575829   14.633214    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.971605    8.970237   14.611686    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.716444   -0.010018   16.956407    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.960782    7.368371   16.928469    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.882760   -0.015396   17.015800    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.139189    7.365809   16.960511    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:15:55  -188.497046  -1.56
iter:   2 14:18:58  -202.076783  -1.59  -1.90
iter:   3 14:22:05  -183.677723  -2.03  -1.69
iter:   4 14:25:19  -181.578173  -2.72  -2.16
iter:   5 14:28:27  -181.354027  -3.06  -2.43
iter:   6 14:31:34  -181.172007c -3.46  -2.51
iter:   7 14:34:40  -181.096083c -3.59  -2.66
iter:   8 14:37:52  -181.073024c -3.80  -2.84
iter:   9 14:41:00  -181.065263c -4.13  -2.98
iter:  10 14:44:04  -181.064708c -4.74  -3.08
iter:  11 14:47:11  -181.060135c -5.00  -3.13
iter:  12 14:50:24  -181.058976c -4.71  -3.21
iter:  13 14:53:37  -181.059245c -5.01  -3.36
iter:  14 14:56:48  -181.058794c -5.46  -3.48
iter:  15 14:59:59  -181.058552c -5.56  -3.55
iter:  16 15:03:07  -181.058679c -5.51  -3.65
iter:  17 15:06:17  -181.058066c -5.72  -3.73
iter:  18 15:09:29  -181.057303c -5.82  -3.56
iter:  19 15:12:37  -181.057007c -6.30  -3.94
iter:  20 15:15:48  -181.056945c -6.58  -4.02c
iter:  21 15:18:58  -181.057055c -6.53  -4.08c
iter:  22 15:22:10  -181.057187c -6.57  -4.16c
iter:  23 15:25:15  -181.056792c -6.93  -4.24c
iter:  24 15:28:25  -181.057120c -7.12  -4.14c
iter:  25 15:32:03  -181.057097c -7.48c -4.31c

Converged after 25 iterations.

Dipole moment: (-28.854649, 0.029799, 0.052690) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -315.240086
Potential:      +47.327624
External:        +0.000000
XC:             +93.086480
Entropy (-ST):   -3.485644
Local:           -4.488292
--------------------------
Free energy:   -182.799919
Extrapolated:  -181.057097

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50987    1.46028
  0   470     -0.49752    1.41026
  0   471     -0.47128    1.29562
  0   472     -0.45865    1.23697

  1   469     -0.46182    1.25188
  1   470     -0.43603    1.12774
  1   471     -0.43094    1.10266
  1   472     -0.41369    1.01673


Fermi level: -0.41034

No gap

Forces in eV/Ang:
  0 Pd    0.05542    0.01411    0.02254
  1 Pd   -0.03134   -0.02145   -0.03001
  2 Pd    0.01870    0.02338   -0.01336
  3 Pd   -0.02062   -0.03889   -0.03933
  4 Pd    0.00905    0.13431   -0.00109
  5 Pd   -0.05031   -0.02336   -0.01917
  6 Pd    0.06525    0.02189   -0.02346
  7 Pd    0.00778    0.01120   -0.00601
  8 Pd    0.00064    0.00419   -0.06080
  9 Au    0.03577    0.06224    0.08733
 10 Pd    0.01911   -0.02249    0.07078
 11 Au   -0.07335    0.03025    0.09668
 12 Pd    0.03505    0.02297    0.04013
 13 Pd    0.00743   -0.04399   -0.02271
 14 Pd   -0.08441   -0.05242   -0.02047
 15 Pd   -0.00441   -0.02062   -0.00640
 16 Pd   -0.00433    0.01683    0.03354
 17 Au   -0.01270    0.00038   -0.15266
 18 Pd   -0.01084    0.02749   -0.02867
 19 Au    0.08055    0.01243   -0.02705
 20 Pd   -0.10772   -0.06072   -0.01457
 21 Pd    0.00104   -0.01389   -0.03916
 22 Pd    0.08390   -0.07889    0.01310
 23 Pd    0.03314    0.03981    0.04121
 24 Pd   -0.02845   -0.04889   -0.04922
 25 Pd   -0.00177    0.07491   -0.01776
 26 Pd   -0.01413    0.01927   -0.01767
 27 Au    0.02949   -0.00684    0.18874
 28 Pd   -0.08631    0.00339    0.02304
 29 Pd   -0.07856   -0.00315    0.00853
 30 Pd   -0.01082    0.03804   -0.06842
 31 Pd   -0.05914    0.04238   -0.04294
 32 Pd    0.01353   -0.00672   -0.00691
 33 Au   -0.01771   -0.01950   -0.17556
 34 Pd    0.04805   -0.00600   -0.03662
 35 Pd    0.01091   -0.03201    0.00081
 36 Pd   -0.02098   -0.04926   -0.09397
 37 Pd   -0.08164   -0.00553   -0.05602
 38 Pd    0.05616    0.01579   -0.12255
 39 Au    0.00592   -0.04778    0.09582
 40 Pd    0.06986    0.00717   -0.00785
 41 Au   -0.03199   -0.00640    0.06710
 42 Au   -0.02844    0.04699    0.04711
 43 Pd   -0.04657    0.03061   -0.00436
 44 Pd    0.04640   -0.03696    0.04478
 45 Au    0.02442   -0.02653    0.25490
 46 Pd   -0.00932   -0.01549    0.01377
 47 Pd    0.01345    0.02503   -0.03175
 48 Pd   -0.01376   -0.02596   -0.03123
 49 Pd    0.00762    0.00623   -0.03652
 50 Pd    0.02860   -0.02489   -0.06429
 51 Pd    0.02722    0.06019   -0.11437
 52 Pd    0.01026   -0.01670    0.01655
 53 Au   -0.09498    0.00641   -0.12349
 54 Pd    0.01188    0.05739   -0.00666
 55 Au   -0.00846   -0.08667    0.06774
 56 Pd    0.04663    0.07479    0.13595
 57 Pd   -0.04110   -0.06373    0.01230
 58 Pd    0.02512    0.04948    0.01820
 59 Pd    0.02075   -0.05454    0.02015
 60 Pd    0.06234   -0.02126   -0.06543
 61 Au    0.04042    0.01908    0.20025
 62 Pd    0.01302   -0.02683   -0.00100

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.724121    0.002864   10.009457    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.115148    2.452194   10.009015    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539854    0.013541    9.992760    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949018    2.436708   10.003591    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375859    3.268544   12.306616    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951776    0.850241   12.319939    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543949    3.266310   12.277566    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122470    0.830523   12.306452    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.556562    1.611123   14.619379    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.990752    4.118870   14.684635    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.358500    1.629949   14.625478    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.772585    4.138769   14.684966    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.218203    4.919004   16.947694    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795218    2.467091   16.957959    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.934929    2.447117   16.941126    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.523943    4.911530   10.010191    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.959039    7.376572   10.010195    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.376291    4.914824    9.936657    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.793580    7.386448    9.990674    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.195604    8.193968   12.312053    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.789017    5.730113   12.323099    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.362302    8.190233   12.313402    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.955743    5.746340   12.327013    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.378676    6.570502   14.656704    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.791574    8.988414   14.636856    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.193148    6.565157   14.648906    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.610490    9.033349   14.642070    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.356586    0.004308   17.023152    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.595500    7.376084   16.958869    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.518038   -0.001901   16.943335    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.799205    7.387413   16.914347    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.356110    0.016010    9.986809    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.799574    2.456179   10.005127    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.864784   -0.000912    9.929863    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.297748    2.468211   10.004712    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.696631    3.277200   12.285812    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.292851    0.810154   12.296925    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.217602    3.282167   12.275143    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.790737    0.838055   12.307762    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.204063    1.633964   14.618180    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.616062    4.107934   14.608351    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.715303    1.612883   14.637839    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.138760    4.090597   14.615776    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.545145    4.927799   16.954067    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.142111    2.432016   16.979696    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.689516    4.903940   17.069180    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.281096    2.465801   16.981310    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.231323    4.915075   10.003746    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.632533    7.358669    9.977364    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.703678    4.914269   10.007689    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.124319    7.352675    9.985789    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.562486    8.181160   12.323464    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.137957    5.720864   12.289282    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.065023    8.204313   12.281626    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.627082    5.702346   12.301413    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.039594    6.566860   14.638402    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.486243    9.008015   14.624890    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.566097    6.571472   14.634532    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.975986    8.970914   14.611063    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.720474   -0.017318   16.959371    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.968010    7.365545   16.918501    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.889450   -0.015126   17.046050    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.142836    7.362051   16.961609    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:36:38  -182.131789  -2.45
iter:   2 15:39:48  -182.198487  -2.53  -2.31
iter:   3 15:42:56  -182.579358c -2.87  -2.33
iter:   4 15:46:03  -181.134244  -3.51  -2.23
iter:   5 15:49:10  -181.117179  -4.26  -3.02
iter:   6 15:52:18  -181.109504c -4.44  -3.10
iter:   7 15:55:25  -181.106041c -4.86  -3.21
iter:   8 15:58:33  -181.103736c -4.86  -3.34
iter:   9 16:01:41  -181.102796c -5.37  -3.48
iter:  10 16:04:50  -181.106093c -5.64  -3.55
iter:  11 16:07:57  -181.102289c -5.77  -3.47
iter:  12 16:11:07  -181.102684c -6.00  -3.61
iter:  13 16:14:13  -181.102142c -5.74  -3.73
iter:  14 16:17:20  -181.102275c -6.11  -3.82
iter:  15 16:20:25  -181.102072c -6.52  -3.92
iter:  16 16:23:32  -181.102610c -6.55  -3.96
iter:  17 16:26:39  -181.101850c -6.51  -3.95
iter:  18 16:29:47  -181.102243c -6.41  -4.04c
iter:  19 16:32:56  -181.102011c -6.98  -4.28c
iter:  20 16:36:04  -181.102010c -7.25  -4.37c
iter:  21 16:39:17  -181.101959c -7.39  -4.43c
iter:  22 16:42:24  -181.102135c -7.34  -4.49c
iter:  23 16:45:35  -181.101915c -7.53c -4.43c

Converged after 23 iterations.

Dipole moment: (-29.120910, 0.032256, 0.047313) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -319.592640
Potential:      +50.870241
External:        +0.000000
XC:             +93.867806
Entropy (-ST):   -3.483969
Local:           -4.505337
--------------------------
Free energy:   -182.843900
Extrapolated:  -181.101915

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51449    1.46120
  0   470     -0.50270    1.41356
  0   471     -0.47499    1.29252
  0   472     -0.46228    1.23342

  1   469     -0.46471    1.24487
  1   470     -0.44056    1.12847
  1   471     -0.43637    1.10782
  1   472     -0.41733    1.01303


Fermi level: -0.41472

No gap

Forces in eV/Ang:
  0 Pd    0.01612    0.00275   -0.02268
  1 Pd   -0.00941   -0.00429   -0.04976
  2 Pd    0.01085   -0.01183   -0.03488
  3 Pd    0.00469    0.01283   -0.04825
  4 Pd   -0.00642    0.05278    0.01697
  5 Pd    0.03343   -0.00308   -0.00712
  6 Pd    0.04296    0.03737    0.05012
  7 Pd   -0.01131   -0.00257    0.03285
  8 Pd   -0.04126    0.06702   -0.03578
  9 Au   -0.03946   -0.00733    0.03606
 10 Pd    0.03485   -0.01182    0.02922
 11 Au    0.06223   -0.02707    0.03858
 12 Pd    0.04512    0.00276    0.02977
 13 Pd    0.00249   -0.04789    0.01396
 14 Pd   -0.04385   -0.04748    0.00380
 15 Pd    0.02485   -0.01619   -0.02608
 16 Pd    0.00643   -0.00514   -0.00658
 17 Au   -0.01003   -0.00133   -0.09808
 18 Pd    0.00168    0.00041   -0.01630
 19 Au    0.00210   -0.02703   -0.04127
 20 Pd   -0.02864   -0.00758   -0.03113
 21 Pd    0.04511   -0.02356   -0.02066
 22 Pd    0.03791   -0.04655   -0.00501
 23 Pd   -0.00120    0.00621   -0.02992
 24 Pd   -0.01089    0.04140   -0.08351
 25 Pd    0.04270   -0.01074   -0.06312
 26 Pd    0.08049   -0.01723    0.01929
 27 Au    0.01378   -0.03464    0.10438
 28 Pd    0.00126    0.00668    0.02005
 29 Pd   -0.01692   -0.00684    0.01051
 30 Pd   -0.00794   -0.00059    0.02524
 31 Pd   -0.01914    0.01013   -0.06303
 32 Pd   -0.00117    0.00719   -0.04912
 33 Au   -0.01130   -0.00579   -0.13695
 34 Pd    0.01218   -0.02316   -0.05636
 35 Pd    0.00231   -0.02753    0.05576
 36 Pd   -0.03490    0.00030   -0.02893
 37 Pd   -0.04020   -0.00241    0.05639
 38 Pd    0.01569   -0.01964   -0.04301
 39 Au    0.01700    0.01478    0.02865
 40 Pd    0.01097   -0.02239    0.03893
 41 Au   -0.01726    0.03112    0.03018
 42 Au   -0.02499   -0.02605    0.06774
 43 Pd   -0.05535   -0.00249    0.03536
 44 Pd   -0.01226    0.01164    0.01475
 45 Au    0.02189   -0.01769    0.13504
 46 Pd    0.01304   -0.00950    0.00671
 47 Pd   -0.01982    0.02653   -0.03745
 48 Pd   -0.01616   -0.00499   -0.05760
 49 Pd    0.01069    0.00874   -0.04451
 50 Pd    0.00931    0.00121   -0.05931
 51 Pd   -0.05929    0.03299   -0.04920
 52 Pd   -0.00298    0.03613    0.04123
 53 Au    0.03592   -0.00367    0.03617
 54 Pd   -0.00664    0.04623    0.01923
 55 Au    0.00331    0.01192    0.04479
 56 Pd   -0.02172    0.00357    0.06342
 57 Pd   -0.05301   -0.00232   -0.03949
 58 Pd   -0.04343    0.06926    0.02546
 59 Pd   -0.01893   -0.00739    0.03561
 60 Pd    0.01715   -0.01240   -0.00190
 61 Au    0.02079    0.00154    0.12480
 62 Pd   -0.02195    0.00273    0.01012

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.731490    0.004224   10.008158    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.111688    2.450014   10.001324    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542297    0.014372    9.986130    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947707    2.434520    9.995088    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375128    3.281372   12.307913    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953773    0.852373   12.318399    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.553696    3.271660   12.279457    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121289    0.831953   12.309885    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.552381    1.618156   14.609720    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.990168    4.123201   14.699758    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.362350    1.626236   14.631984    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.775929    4.141066   14.700912    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.226858    4.920916   16.953566    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795813    2.459149   16.959915    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.921946    2.436547   16.939709    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.525616    4.907839   10.007204    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.959864    7.377058   10.011865    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.374117    4.914651    9.907984    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.793063    7.389377    9.985904    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.197207    8.190795   12.304156    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.779208    5.725889   12.318545    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.367332    8.185994   12.308207    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.964744    5.737390   12.328021    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.380104    6.575204   14.656720    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.788179    8.989901   14.622613    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.196921    6.568246   14.640481    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.619195    9.034290   14.645151    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.357523   -0.000659   17.055425    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.587482    7.377690   16.963842    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.509547   -0.003281   16.944445    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.797908    7.390766   16.910919    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.348200    0.021235    9.973993    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.800395    2.456819    9.998091    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.862328   -0.002735    9.893601    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.303322    2.465752    9.995247    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.696797    3.271773   12.290563    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.287811    0.807001   12.286183    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.208349    3.282225   12.276263    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.794913    0.838014   12.294928    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.205605    1.633580   14.624851    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.618717    4.106337   14.610875    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.712842    1.614299   14.645763    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.135846    4.088185   14.625868    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.535469    4.930284   16.959567    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.144761    2.429191   16.987248    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.692370    4.898884   17.114270    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.282354    2.464685   16.986493    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.230866    4.920167    9.997203    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.629393    7.355226    9.964774    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.705770    4.915790   10.000344    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.127341    7.349508    9.972475    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.557466    8.187546   12.311888    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.139928    5.724014   12.292959    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.067694    8.205564   12.277528    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.625852    5.708094   12.302199    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.038232    6.566456   14.648599    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.486795    9.011549   14.639283    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.559444    6.570482   14.629279    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.972629    8.978832   14.613033    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.720672   -0.022819   16.966597    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.974394    7.362000   16.911637    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.897190   -0.015818   17.084533    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.142663    7.360114   16.964366    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:52:38  -181.970386  -2.45
iter:   2 16:55:50  -181.687085  -2.58  -2.32
iter:   3 16:59:06  -182.062718c -3.13  -2.50
iter:   4 17:02:21  -181.149296  -3.67  -2.33
iter:   5 17:05:33  -181.141613  -4.42  -3.05
iter:   6 17:08:46  -181.135225c -4.47  -3.13
iter:   7 17:11:59  -181.133636c -4.92  -3.28
iter:   8 17:15:11  -181.132196c -5.14  -3.39
iter:   9 17:18:24  -181.132232c -5.57  -3.48
iter:  10 17:21:38  -181.131028c -5.42  -3.55
iter:  11 17:24:49  -181.136104c -5.52  -3.72
iter:  12 17:27:59  -181.131103c -5.78  -3.49
iter:  13 17:31:08  -181.130871c -6.31  -3.86
iter:  14 17:34:22  -181.130644c -6.55  -3.98
iter:  15 17:37:34  -181.130737c -6.69  -4.05c
iter:  16 17:40:47  -181.130339c -6.55  -4.11c
iter:  17 17:44:04  -181.130789c -6.69  -4.22c
iter:  18 17:47:19  -181.130334c -7.00  -4.14c
iter:  19 17:50:32  -181.130382c -7.40c -4.31c

Converged after 19 iterations.

Dipole moment: (-28.463562, 0.657426, 0.044471) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -327.631456
Potential:      +57.611137
External:        +0.000000
XC:             +95.150205
Entropy (-ST):   -3.475764
Local:           -4.522386
--------------------------
Free energy:   -182.868264
Extrapolated:  -181.130382

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51968    1.46284
  0   470     -0.50779    1.41488
  0   471     -0.47859    1.28717
  0   472     -0.46609    1.22886

  1   469     -0.46696    1.23298
  1   470     -0.44546    1.12908
  1   471     -0.44129    1.10852
  1   472     -0.42153    1.01016


Fermi level: -0.41950

No gap

Forces in eV/Ang:
  0 Pd   -0.02404   -0.00617   -0.02525
  1 Pd    0.01613    0.02070    0.00388
  2 Pd   -0.00121   -0.01106   -0.01514
  3 Pd    0.01061    0.03800   -0.01142
  4 Pd    0.01223   -0.03448    0.01018
  5 Pd    0.05716   -0.00636   -0.00571
  6 Pd   -0.02502    0.02447    0.03118
  7 Pd    0.00104    0.00801   -0.00480
  8 Pd    0.00464    0.01099    0.00292
  9 Au    0.00370   -0.02294    0.00138
 10 Pd    0.01522    0.00007    0.00750
 11 Au    0.02839   -0.02008   -0.02546
 12 Pd    0.04458    0.00168    0.01367
 13 Pd   -0.00362   -0.04857    0.03099
 14 Pd    0.00500   -0.05168    0.00728
 15 Pd    0.01160   -0.00217   -0.00214
 16 Pd    0.00288   -0.01153   -0.00810
 17 Au    0.00443   -0.00439   -0.01735
 18 Pd   -0.00257   -0.02641   -0.02919
 19 Au    0.03295    0.01060   -0.02243
 20 Pd    0.03464   -0.01038   -0.04039
 21 Pd   -0.02720    0.00052    0.00346
 22 Pd   -0.02703    0.02600   -0.03065
 23 Pd   -0.01970   -0.01888   -0.05945
 24 Pd    0.02847    0.05359   -0.02622
 25 Pd    0.02285   -0.02645   -0.02887
 26 Pd    0.04578    0.01702    0.02751
 27 Au   -0.00137   -0.01765    0.00623
 28 Pd    0.03628   -0.00896    0.00463
 29 Pd    0.02442   -0.01375   -0.03493
 30 Pd    0.01183   -0.02195    0.01684
 31 Pd    0.02024   -0.02612   -0.01989
 32 Pd    0.00050    0.02093   -0.02195
 33 Au    0.00237    0.00489   -0.03603
 34 Pd   -0.02527    0.00489   -0.00166
 35 Pd   -0.01017    0.02506    0.01273
 36 Pd   -0.04292    0.01554   -0.00868
 37 Pd    0.02243    0.01262    0.03571
 38 Pd    0.00140   -0.01497   -0.00371
 39 Au   -0.00317   -0.01641   -0.00656
 40 Pd    0.01432    0.01250    0.06119
 41 Au   -0.02155    0.00548   -0.00184
 42 Au   -0.04955    0.02061    0.04305
 43 Pd   -0.02955   -0.00792    0.04432
 44 Pd   -0.04277    0.01243    0.01134
 45 Au   -0.00418    0.01557    0.00716
 46 Pd    0.01027    0.00322    0.01066
 47 Pd   -0.01492   -0.01091    0.00605
 48 Pd    0.01667    0.00901   -0.02301
 49 Pd    0.00301   -0.00691    0.01876
 50 Pd   -0.01237    0.00801   -0.01214
 51 Pd   -0.02237    0.01432   -0.01235
 52 Pd   -0.02238    0.00887    0.01554
 53 Au    0.03362   -0.00114    0.03139
 54 Pd    0.01762   -0.02026   -0.00691
 55 Au    0.00969   -0.02314    0.04077
 56 Pd   -0.01063    0.01054    0.04020
 57 Pd   -0.01101    0.04176   -0.04087
 58 Pd   -0.07652    0.02428    0.00542
 59 Pd   -0.01880    0.01207    0.00847
 60 Pd   -0.03441   -0.01045    0.00495
 61 Au   -0.01600   -0.01788    0.01200
 62 Pd   -0.01467    0.01880    0.01155

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.730847    0.003947   10.005546    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.112527    2.451702   10.000405    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542762    0.013741    9.983201    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948314    2.437722    9.992104    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376531    3.281004   12.309099    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959765    0.852034   12.317306    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.553166    3.275362   12.282408    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121375    0.833379   12.309583    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.552573    1.620068   14.607664    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.991458    4.122380   14.703935    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.364632    1.625300   14.634631    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.778267    4.140108   14.702276    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.233681    4.921756   16.956467    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795575    2.452019   16.963501    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.919207    2.428307   16.939926    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.526891    4.906746   10.006596    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.960251    7.376109   10.011785    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.374129    4.914132    9.899021    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.792510    7.387352    9.981380    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.202070    8.191782   12.300059    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.780183    5.723208   12.313186    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.364730    8.185258   12.307282    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.964053    5.738174   12.324987    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.378541    6.574501   14.650837    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.790494    8.995228   14.617002    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.199728    6.566883   14.635981    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.625102    9.036950   14.648579    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.357631   -0.003396   17.064255    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.588772    7.376991   16.965497    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.509752   -0.005111   16.940634    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.798969    7.389471   16.910903    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.348291    0.019794    9.969167    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.800805    2.459185    9.994588    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.862008   -0.002717    9.881042    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.302083    2.466034    9.993298    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.695738    3.273441   12.292259    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.282048    0.807518   12.282106    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.208512    3.283672   12.279128    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796372    0.836783   12.290872    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.205392    1.630917   14.626171    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.621470    4.107814   14.617750    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.709767    1.614682   14.647656    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.129626    4.090804   14.632597    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.530174    4.930336   16.965369    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.141191    2.429349   16.990617    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.692459    4.899441   17.126539    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283535    2.464794   16.989040    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.229517    4.919983    9.996593    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.630652    7.355228    9.959661    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.706529    4.915293   10.001059    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.126797    7.349367    9.968148    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.554917    8.190778   12.307349    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.138021    5.725046   12.295098    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.070722    8.205876   12.278312    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.627773    5.706959   12.301214    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.038855    6.562717   14.655684    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.486526    9.014269   14.647666    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.557046    6.574459   14.624077    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.964027    8.982859   14.613873    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.719096   -0.023210   16.968966    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.972360    7.359928   16.909890    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.897340   -0.017890   17.095353    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.141447    7.361474   16.966201    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:55:22  -181.360046  -3.05
iter:   2 17:58:28  -181.234329  -3.24  -2.64
iter:   3 18:01:28  -181.189616c -4.03  -2.91
iter:   4 18:04:36  -181.161888c -4.46  -2.89
iter:   5 18:07:42  -181.142821c -5.01  -3.09
iter:   6 18:10:47  -181.139947c -5.05  -3.42
iter:   7 18:13:54  -181.139206c -5.19  -3.58
iter:   8 18:16:59  -181.139001c -5.79  -3.72
iter:   9 18:20:01  -181.138661c -6.28  -3.78
iter:  10 18:23:08  -181.140950c -5.99  -3.82
iter:  11 18:26:14  -181.138554c -6.03  -3.68
iter:  12 18:29:18  -181.138454c -6.36  -3.97
iter:  13 18:32:23  -181.138527c -6.85  -4.11c
iter:  14 18:35:32  -181.138483c -7.18  -4.20c
iter:  15 18:38:40  -181.138339c -7.05  -4.25c
iter:  16 18:41:46  -181.138808c -6.90  -4.28c
iter:  17 18:44:52  -181.138379c -7.22  -4.21c
iter:  18 18:47:56  -181.138383c -7.56c -4.49c

Converged after 18 iterations.

Dipole moment: (-28.139638, 1.440357, 0.043888) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -329.539860
Potential:      +59.159511
External:        +0.000000
XC:             +95.507097
Entropy (-ST):   -3.473249
Local:           -4.528506
--------------------------
Free energy:   -182.875007
Extrapolated:  -181.138383

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52085    1.46082
  0   470     -0.50941    1.41458
  0   471     -0.48015    1.28657
  0   472     -0.46787    1.22930

  1   469     -0.46794    1.22963
  1   470     -0.44697    1.12821
  1   471     -0.44324    1.10984
  1   472     -0.42266    1.00739


Fermi level: -0.42118

No gap

Forces in eV/Ang:
  0 Pd   -0.01831   -0.00158   -0.01167
  1 Pd    0.01871    0.00508    0.01825
  2 Pd   -0.00917    0.00214   -0.00128
  3 Pd    0.00853    0.02276    0.01020
  4 Pd    0.00029   -0.03722   -0.00877
  5 Pd    0.02793    0.01281   -0.01870
  6 Pd   -0.02408    0.00151    0.03124
  7 Pd   -0.00171    0.00411   -0.02311
  8 Pd   -0.00812    0.02112    0.00655
  9 Au   -0.02959    0.00070    0.00063
 10 Pd    0.00947    0.01324   -0.00018
 11 Au    0.02698   -0.00979   -0.00921
 12 Pd    0.01064   -0.00610    0.00141
 13 Pd    0.01004   -0.02833    0.02377
 14 Pd    0.00288   -0.02928    0.01112
 15 Pd    0.00808    0.00351   -0.00211
 16 Pd    0.00258   -0.00711   -0.02126
 17 Au    0.00040   -0.00508    0.01074
 18 Pd    0.00386   -0.01564   -0.01123
 19 Au   -0.00446    0.00378   -0.01054
 20 Pd    0.03241    0.02435   -0.02375
 21 Pd    0.00663    0.01958    0.00761
 22 Pd   -0.02547    0.01554   -0.02450
 23 Pd    0.00194    0.00568   -0.04249
 24 Pd    0.00415    0.00514    0.00168
 25 Pd   -0.00911    0.00307   -0.01189
 26 Pd    0.01816   -0.01152    0.00339
 27 Au   -0.00525   -0.01251    0.00865
 28 Pd    0.02731   -0.00287    0.01218
 29 Pd    0.00830   -0.01648   -0.02899
 30 Pd    0.00410   -0.01020   -0.02814
 31 Pd    0.02423   -0.01862   -0.01248
 32 Pd   -0.00523    0.00840   -0.01603
 33 Au    0.00230    0.00755   -0.01481
 34 Pd   -0.02106    0.00171    0.00300
 35 Pd   -0.00298    0.00190    0.01158
 36 Pd   -0.00409    0.02069   -0.00160
 37 Pd    0.02992    0.00030    0.02664
 38 Pd   -0.00546   -0.00127    0.00357
 39 Au   -0.00403    0.02019    0.00013
 40 Pd   -0.02264   -0.00983    0.04285
 41 Au   -0.00003   -0.00559   -0.02030
 42 Au    0.02272   -0.00822    0.02736
 43 Pd   -0.01214   -0.01657    0.01286
 44 Pd   -0.03137    0.00556    0.00485
 45 Au    0.00356    0.01157    0.01176
 46 Pd   -0.00308   -0.00828    0.01975
 47 Pd   -0.00766   -0.00899   -0.00145
 48 Pd    0.01610    0.00977   -0.01134
 49 Pd    0.00123   -0.00585    0.01139
 50 Pd   -0.01370    0.00936   -0.00556
 51 Pd   -0.01297    0.00471   -0.00723
 52 Pd   -0.01228    0.00676    0.00491
 53 Au    0.01855   -0.01386    0.03930
 54 Pd    0.01254   -0.00354    0.00295
 55 Au   -0.00019    0.03043    0.00004
 56 Pd   -0.02931   -0.01275    0.00120
 57 Pd    0.00760    0.00275   -0.00687
 58 Pd   -0.00766   -0.00564    0.00634
 59 Pd   -0.01060   -0.00393   -0.01291
 60 Pd   -0.02272   -0.00337   -0.00711
 61 Au   -0.00740   -0.00437    0.00186
 62 Pd   -0.00804    0.00746    0.03127

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.235    42.235   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    259.167   259.167   1.1% |
Hamiltonian:                                26.731     0.104   0.0% |
 Atomic:                                     3.145     1.789   0.0% |
  XC Correction:                             1.356     1.356   0.0% |
 Calculate atomic Hamiltonians:             17.582    17.582   0.1% |
 Communicate:                                0.036     0.036   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.074     0.074   0.0% |
 XC 3D grid:                                 5.788     5.788   0.0% |
LCAO initialization:                       270.541     0.440   0.0% |
 LCAO eigensolver:                          11.229     0.003   0.0% |
  Calculate projections:                     0.190     0.190   0.0% |
  DenseAtomicCorrection:                     0.164     0.164   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           1.544     1.544   0.0% |
  Potential matrix:                          9.243     9.243   0.0% |
  Sum over cells:                            0.070     0.070   0.0% |
 LCAO to grid:                             255.737   255.737   1.1% |
 Set positions (LCAO WFS):                   3.135     0.727   0.0% |
  Basic WFS set positions:                   0.005     0.005   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.685     1.685   0.0% |
  ST tci:                                    0.573     0.573   0.0% |
  mktci:                                     0.144     0.144   0.0% |
PWDescriptor:                                0.659     0.659   0.0% |
Redistribute:                                0.055     0.055   0.0% |
SCF-cycle:                               23186.329   576.616   2.4% ||
 Davidson:                               20548.549  4692.269  19.6% |-------|
  Apply H:                                1369.595  1345.979   5.6% |-|
   HMM T:                                   23.615    23.615   0.1% |
  Subspace diag:                          3164.325     0.040   0.0% |
   calc_h_matrix:                         2010.736   669.073   2.8% ||
    Apply H:                              1341.663  1317.731   5.5% |-|
     HMM T:                                 23.932    23.932   0.1% |
   diagonalize:                             61.961    61.961   0.3% |
   rotate_psi:                            1091.588  1091.588   4.5% |-|
  calc. matrices:                         7106.300  4358.325  18.2% |------|
   Apply H:                               2747.975  2699.046  11.2% |---|
    HMM T:                                  48.929    48.929   0.2% |
  diagonalize:                            1984.048  1984.048   8.3% |--|
  rotate_psi:                             2232.012  2232.012   9.3% |---|
 Density:                                 1252.017     0.008   0.0% |
  Atomic density matrices:                   2.866     2.866   0.0% |
  Mix:                                     500.193   500.193   2.1% ||
  Multipole moments:                         0.191     0.191   0.0% |
  Pseudo density:                          748.760   748.753   3.1% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              698.082     2.999   0.0% |
  Atomic:                                   93.388    61.569   0.3% |
   XC Correction:                           31.819    31.819   0.1% |
  Calculate atomic Hamiltonians:           454.416   454.416   1.9% ||
  Communicate:                               1.191     1.191   0.0% |
  Poisson:                                   1.934     1.934   0.0% |
  XC 3D grid:                              144.154   144.154   0.6% |
 Orthonormalize:                           111.065     0.003   0.0% |
  calc_s_matrix:                            13.944    13.944   0.1% |
  inverse-cholesky:                         28.851    28.851   0.1% |
  projections:                              45.368    45.368   0.2% |
  rotate_psi_s:                             22.898    22.898   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                     212.656   212.656   0.9% |
-------------------------------------------------------------------
Total:                                             23998.376 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 18:48:46 2023
