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

User:   lacmarco@node418.cluster
Date:   Mon Mar 27 12:19:59 2023
Arch:   x86_64
Pid:    3366
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: 253.84 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

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

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 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Au     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 Pd    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 Au    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 Au     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 Pd    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 Pd     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 Au     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 Pd     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 Pd    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 Pd     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 Pd     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 Au    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 Pd    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 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     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 12:28:09  -236.209128
iter:   2 12:31:19  -218.895943  -1.30  -1.20
iter:   3 12:34:30  -207.073379  -1.42  -1.27
iter:   4 12:37:43  -220.850736  -0.71  -1.34
iter:   5 12:40:55  -192.187462  -1.22  -1.46
iter:   6 12:44:07  -186.130652  -1.98  -1.77
iter:   7 12:47:17  -184.705395  -2.37  -1.82
iter:   8 12:50:28  -184.110866  -2.02  -1.90
iter:   9 12:53:41  -182.505546  -2.48  -1.97
iter:  10 12:56:55  -182.246645  -2.95  -2.08
iter:  11 13:00:09  -182.088152c -3.09  -2.15
iter:  12 13:03:23  -181.905339c -3.20  -2.24
iter:  13 13:06:37  -182.002980c -3.05  -2.37
iter:  14 13:09:49  -181.995132c -3.34  -2.46
iter:  15 13:12:59  -181.757293c -3.67  -2.47
iter:  16 13:16:12  -181.722677c -4.13  -2.68
iter:  17 13:19:25  -181.706500c -4.02  -2.80
iter:  18 13:22:38  -181.697264c -4.19  -2.92
iter:  19 13:25:48  -181.691795c -4.48  -3.03
iter:  20 13:28:56  -181.702889c -4.84  -3.12
iter:  21 13:31:54  -181.691416c -4.78  -3.05
iter:  22 13:35:05  -181.685662c -4.90  -3.22
iter:  23 13:38:26  -181.684825c -5.00  -3.32
iter:  24 13:41:48  -181.684292c -5.64  -3.42
iter:  25 13:45:10  -181.684061c -6.02  -3.46
iter:  26 13:48:34  -181.686502c -5.70  -3.50
iter:  27 13:51:39  -181.684622c -5.51  -3.42
iter:  28 13:55:02  -181.683810c -6.13  -3.62
iter:  29 13:58:15  -181.683991c -6.27  -3.68
iter:  30 14:01:29  -181.683911c -6.41  -3.78
iter:  31 14:04:43  -181.684041c -6.40  -3.84
iter:  32 14:07:57  -181.683984c -6.60  -3.89
iter:  33 14:11:10  -181.683909c -6.54  -3.96
iter:  34 14:14:20  -181.683557c -6.35  -4.04c
iter:  35 14:17:34  -181.683609c -6.81  -4.21c
iter:  36 14:20:52  -181.683522c -7.18  -4.37c
iter:  37 14:24:08  -181.683501c -7.67c -4.47c

Converged after 37 iterations.

Dipole moment: (-29.776112, -1.236504, 0.043820) |e|*Ang

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

Kinetic:       -310.912667
Potential:      +41.946724
External:        +0.000000
XC:             +93.481022
Entropy (-ST):   -3.547172
Local:           -4.424994
--------------------------
Free energy:   -183.457087
Extrapolated:  -181.683501

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51520    1.47171
  0   470     -0.49367    1.38388
  0   471     -0.48069    1.32723
  0   472     -0.46754    1.26730

  1   469     -0.45179    1.19274
  1   470     -0.44530    1.16131
  1   471     -0.42520    1.06215
  1   472     -0.40594    0.96596


Fermi level: -0.41275

No gap

Forces in eV/Ang:
  0 Pd   -0.00926    0.00609    0.16111
  1 Pd   -0.11156   -0.11367    0.07977
  2 Pd   -0.22813   -0.04500   -0.06152
  3 Pd   -0.15481   -0.08034   -0.23325
  4 Au    0.23523   -0.03895    0.10777
  5 Au   -0.39226    0.07521    0.20177
  6 Pd   -0.36950   -0.03307    0.00753
  7 Pd   -0.10535   -0.05412   -0.07724
  8 Pd    0.03680   -0.08242    0.12085
  9 Au    0.08139    0.19797    0.53307
 10 Pd    0.06032   -0.13628    0.16670
 11 Pd    0.14153    0.25291    0.17681
 12 Pd    0.12348    0.09516   -0.23711
 13 Au   -0.01114    0.07378    0.25672
 14 Pd   -0.19165   -0.13716   -0.09781
 15 Au   -0.20923    0.00662   -0.44696
 16 Pd   -0.00873    0.25402    0.08504
 17 Au   -0.00201    0.13680   -0.62903
 18 Pd    0.02104    0.24890    0.07316
 19 Pd   -0.29598   -0.12759    0.09101
 20 Pd    0.10554    0.28780    0.37740
 21 Pd    0.00706    0.02073    0.01155
 22 Pd   -0.07966    0.38469    0.23825
 23 Pd    0.20826   -0.06361    0.04469
 24 Pd    0.20291   -0.26199   -0.22557
 25 Pd   -0.07251   -0.03809   -0.00166
 26 Pd   -0.11016   -0.03483    0.22006
 27 Pd   -0.14493    0.00785   -0.09551
 28 Pd   -0.14183   -0.04033   -0.11588
 29 Pd    0.14469    0.02098   -0.08076
 30 Pd    0.18985   -0.08300   -0.20747
 31 Au    0.13005    0.05914   -0.80714
 32 Pd    0.17064   -0.16824   -0.11954
 33 Pd    0.15201    0.02216    0.06676
 34 Pd    0.07941   -0.13130    0.10930
 35 Pd    0.00008    0.05445   -0.04910
 36 Pd   -0.07868   -0.05146   -0.10054
 37 Pd    0.19606   -0.13704    0.15284
 38 Pd    0.49343    0.04655    0.20811
 39 Pd   -0.08350   -0.02471   -0.20367
 40 Pd   -0.09669    0.18800   -0.08071
 41 Au   -0.00059    0.18334   -0.22984
 42 Pd   -0.06202    0.13050   -0.08143
 43 Pd   -0.11404   -0.19096   -0.08030
 44 Pd    0.12947    0.16029    0.06635
 45 Pd   -0.08067   -0.10615   -0.05189
 46 Pd   -0.04544    0.17883    0.06863
 47 Au    0.20906    0.02004   -0.44760
 48 Pd   -0.08592   -0.06706   -0.09124
 49 Pd   -0.00188   -0.02107    0.04781
 50 Pd    0.08425   -0.04246   -0.05644
 51 Pd    0.19868    0.03437    0.08405
 52 Pd   -0.03220   -0.07767    0.19742
 53 Au    0.13282   -0.38186    0.23707
 54 Pd    0.01054   -0.10281    0.20868
 55 Pd   -0.13238   -0.15194   -0.02858
 56 Pd    0.06817    0.15000   -0.08422
 57 Pd   -0.00905   -0.04385   -0.27274
 58 Pd   -0.16691   -0.10401   -0.42963
 59 Au    0.10103    0.00804    0.62324
 60 Au    0.15357   -0.22580    0.29190
 61 Pd   -0.06172    0.11627    0.03459
 62 Au   -0.18847   -0.02273    0.42559

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701346    0.000609   10.016111    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.109880    2.446005   10.007977    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516987   -0.004500    9.993848    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943084    2.449338    9.976675    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.400852    3.272601   12.327610    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.919339    0.826645   12.337010    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.502850    3.273189   12.317585    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.110501    0.813712   12.309109    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543480    1.630006   14.645750    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.966704    4.115417   14.686972    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383361    1.624620   14.650335    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.810246    4.120911   14.651346    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.227206    4.924260   16.926786    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.794980    2.464750   16.976170    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.939400    2.443656   16.940717    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.518878    4.915406    9.955304    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.957692    7.397518   10.008504    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.377128    4.928424    9.937097    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.798197    7.397006   10.007316    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.185261    8.178481   12.325934    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.806648    5.762648   12.354573    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.378036    8.193314   12.317987    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.950599    5.772337   12.340658    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.398155    6.546632   14.638134    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.816385    8.984166   14.611108    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.207608    6.549183   14.633499    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.622607    9.006881   14.655671    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.362836    0.000785   16.940946    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.619440    7.368083   16.938910    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.554269    0.002098   16.942421    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.815078    7.363816   16.929751    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.390334    0.005914    9.919286    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.813158    2.440548    9.988046    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.879944    0.002216   10.006676    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.291448    2.444242   10.010930    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702279    3.281941   12.311923    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.275640    0.813978   12.306778    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.234464    3.262792   12.332117    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.845436    0.823779   12.337644    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.206509    1.635777   14.613298    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.623954    4.114420   14.625594    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.702213    1.656582   14.610682    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.114834    4.108670   14.625522    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.528397    4.895648   16.942468    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.133983    2.473401   16.957133    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.694205    4.904130   16.945309    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.278964    2.475255   16.957361    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.235764    4.916748    9.955240    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.625031    7.365410    9.990876    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702084    4.912637   10.004781    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.129461    7.367870    9.994356    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.559668    8.194677   12.325238    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.117816    5.726101   12.336575    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.065669    8.153055   12.340540    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.634677    5.723587   12.337701    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.039149    6.537798   14.630807    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.477968    9.025364   14.625243    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.538896    6.548607   14.606391    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.941874    8.999964   14.590702    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.712375    0.000804   17.012822    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.973922    7.349537   16.979688    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.858571    0.011627   16.953957    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.102189    7.369843   16.993056    ( 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 14:28:46  -189.896047  -1.46
iter:   2 14:31:58  -190.415158  -1.72  -1.89
iter:   3 14:35:08  -189.309766  -1.98  -1.88
iter:   4 14:38:19  -183.018267  -2.53  -1.91
iter:   5 14:41:31  -182.302843  -3.03  -2.31
iter:   6 14:44:44  -182.150688  -3.37  -2.52
iter:   7 14:47:56  -182.079999c -3.39  -2.64
iter:   8 14:51:07  -182.039234c -3.71  -2.75
iter:   9 14:54:20  -182.034511c -3.96  -2.90
iter:  10 14:57:32  -182.031030c -4.50  -2.99
iter:  11 15:00:42  -182.023409c -4.92  -3.04
iter:  12 15:03:56  -182.021245c -4.90  -3.13
iter:  13 15:07:12  -182.022063c -4.88  -3.22
iter:  14 15:10:25  -182.018832c -5.09  -3.26
iter:  15 15:13:36  -182.019499c -5.45  -3.37
iter:  16 15:16:49  -182.019940c -5.60  -3.41
iter:  17 15:20:03  -182.018496c -5.63  -3.40
iter:  18 15:23:17  -182.018199c -5.74  -3.50
iter:  19 15:26:33  -182.017760c -5.78  -3.60
iter:  20 15:29:48  -182.017379c -6.02  -3.67
iter:  21 15:33:00  -182.017561c -6.02  -3.73
iter:  22 15:36:13  -182.017762c -6.06  -3.78
iter:  23 15:39:26  -182.017101c -6.19  -3.71
iter:  24 15:42:42  -182.017233c -6.35  -3.89
iter:  25 15:45:56  -182.017192c -6.73  -3.96
iter:  26 15:49:12  -182.017169c -6.76  -3.99
iter:  27 15:52:25  -182.017344c -6.71  -4.05c
iter:  28 15:55:37  -182.017420c -6.81  -4.12c
iter:  29 15:58:51  -182.017265c -6.95  -4.01c
iter:  30 16:02:10  -182.017346c -7.51c -4.20c

Converged after 30 iterations.

Dipole moment: (-27.056922, -2.773906, 0.049240) |e|*Ang

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

Kinetic:       -328.634746
Potential:      +57.159128
External:        +0.000000
XC:             +95.580247
Entropy (-ST):   -3.547817
Local:           -4.348067
--------------------------
Free energy:   -183.791255
Extrapolated:  -182.017346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51669    1.45390
  0   470     -0.50181    1.39289
  0   471     -0.48260    1.30875
  0   472     -0.47515    1.27467

  1   469     -0.45509    1.17962
  1   470     -0.45224    1.16582
  1   471     -0.43368    1.07440
  1   472     -0.41706    0.99146


Fermi level: -0.41877

No gap

Forces in eV/Ang:
  0 Pd   -0.01917    0.00965    0.06366
  1 Pd   -0.07797   -0.06972    0.01566
  2 Pd   -0.04147   -0.02448   -0.01207
  3 Pd   -0.05118   -0.02395   -0.03137
  4 Au   -0.02010    0.12463   -0.02679
  5 Au    0.11199   -0.13030   -0.11435
  6 Pd   -0.01915    0.11072    0.02551
  7 Pd   -0.14734   -0.05371    0.00026
  8 Pd   -0.05903    0.02951    0.06784
  9 Au    0.15525    0.01718    0.11090
 10 Pd    0.03861    0.02553    0.05855
 11 Pd    0.03138    0.03206    0.13811
 12 Pd    0.07601    0.05541   -0.10426
 13 Au   -0.01799    0.06294    0.12370
 14 Pd   -0.08992   -0.12436    0.01981
 15 Au   -0.00674    0.00731   -0.16448
 16 Pd    0.00315    0.09078    0.05577
 17 Au    0.00912    0.05733   -0.15944
 18 Pd   -0.01247    0.06263    0.05610
 19 Pd    0.03868   -0.02738   -0.00820
 20 Pd    0.01361   -0.03114   -0.06657
 21 Pd   -0.00385    0.03769    0.00491
 22 Pd    0.04267   -0.03179   -0.06533
 23 Pd    0.03591    0.03584    0.13943
 24 Pd   -0.07156   -0.00586    0.00827
 25 Pd    0.06178    0.01382   -0.00090
 26 Pd    0.00686   -0.08625    0.00542
 27 Pd   -0.04590   -0.01180   -0.03017
 28 Pd   -0.05758   -0.05064   -0.06897
 29 Pd   -0.00571   -0.00248   -0.02052
 30 Pd    0.09700   -0.00953   -0.12964
 31 Au   -0.00293   -0.02385   -0.17657
 32 Pd    0.08323   -0.02787   -0.01061
 33 Pd    0.05949   -0.01275    0.01406
 34 Pd    0.05207   -0.06309    0.06458
 35 Pd   -0.05337    0.02856   -0.04919
 36 Pd    0.08971   -0.01399   -0.05237
 37 Pd    0.09420    0.07998   -0.03228
 38 Pd   -0.03073   -0.09696   -0.08217
 39 Pd    0.01501    0.08016    0.08072
 40 Pd   -0.03463    0.02348   -0.02766
 41 Au   -0.02200   -0.07191    0.09861
 42 Pd   -0.02444    0.03077   -0.01887
 43 Pd   -0.15695   -0.01240   -0.00594
 44 Pd   -0.00843    0.03530   -0.00748
 45 Pd   -0.03738   -0.04985   -0.04357
 46 Pd    0.00163    0.05699   -0.06251
 47 Au   -0.00868   -0.01395   -0.11943
 48 Pd   -0.00236    0.04258    0.05454
 49 Pd    0.00184   -0.00400    0.07388
 50 Pd    0.02983    0.02215    0.04558
 51 Pd   -0.00023    0.01163   -0.06415
 52 Pd    0.04845   -0.08438   -0.03746
 53 Au   -0.04435    0.15191   -0.10874
 54 Pd   -0.08261   -0.08607   -0.02433
 55 Pd   -0.02702   -0.01893    0.16877
 56 Pd   -0.00365   -0.06052    0.08300
 57 Pd   -0.06852    0.08102    0.11238
 58 Pd    0.07761   -0.02871    0.03562
 59 Au    0.04020    0.02411    0.13769
 60 Au    0.01983   -0.07756    0.02637
 61 Pd    0.02935    0.00998   -0.07196
 62 Au   -0.02973   -0.02311    0.12699

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699081    0.001769   10.025484    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.099619    2.436632   10.010852    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.509132   -0.007863    9.991631    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.935189    2.445531    9.969872    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.401957    3.285915   12.326160    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.926229    0.813213   12.327153    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.495470    3.285040   12.320530    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.092609    0.806967   12.308041    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537434    1.632119   14.655016    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.985135    4.120141   14.706885    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.388515    1.625525   14.659219    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.815748    4.128071   14.669226    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.237418    4.931778   16.911816    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.792820    2.472801   16.993581    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.926672    2.427869   16.941532    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.515155    4.916313    9.930653    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.957919    7.411228   10.015918    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.378114    4.936747    9.910420    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.797108    7.407511   10.014598    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.185361    8.173623   12.326314    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.809662    5.763272   12.352526    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377708    8.197802   12.318698    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.954216    5.774265   12.336773    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.405109    6.549716   14.654284    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.811305    8.979792   14.608825    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.213452    6.550179   14.633376    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.621805    8.996789   14.659401    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.355670   -0.000417   16.936232    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.611017    7.361876   16.929589    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.555689    0.002121   16.938991    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.828569    7.361577   16.912378    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.391856    0.004101    9.888173    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.824843    2.435057    9.985167    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.888724    0.001111   10.009189    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.298370    2.435357   10.019669    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.696342    3.285892   12.305751    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.284504    0.811690   12.299522    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.247732    3.269745   12.330697    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.849026    0.813651   12.331457    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.206992    1.644346   14.619387    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.618727    4.119704   14.621370    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.699756    1.651184   14.618389    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.111233    4.113948   14.622265    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.509313    4.891556   16.940666    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.134885    2.479605   16.957242    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.688899    4.897075   16.939723    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.278500    2.484136   16.951379    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.237768    4.915481    9.935593    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.623548    7.369195    9.995648    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702262    4.911893   10.013681    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.133978    7.369731    9.998627    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.562465    8.196460   12.319293    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.122751    5.715608   12.335211    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.062620    8.164534   12.331807    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.625634    5.712549   12.337958    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.034262    6.533532   14.649181    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.478530    9.020761   14.633282    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.531142    6.556999   14.615021    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.948138    8.995291   14.588563    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.718284    0.003601   17.036997    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.978311    7.337699   16.986769    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.860959    0.014389   16.946441    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.096203    7.366949   17.013232    ( 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 16:07:03  -184.094048  -2.19
iter:   2 16:10:23  -188.015635  -2.13  -2.20
iter:   3 16:13:42  -183.382134  -2.46  -1.97
iter:   4 16:17:01  -182.239687  -3.28  -2.29
iter:   5 16:20:23  -182.100900  -3.81  -2.73
iter:   6 16:23:47  -182.088365c -4.20  -3.00
iter:   7 16:27:10  -182.083220c -4.53  -3.05
iter:   8 16:30:33  -182.073515c -4.41  -3.15
iter:   9 16:33:56  -182.071716c -4.85  -3.31
iter:  10 16:37:19  -182.071576c -5.43  -3.44
iter:  11 16:40:43  -182.072139c -5.53  -3.49
iter:  12 16:44:08  -182.070540c -5.65  -3.48
iter:  13 16:47:32  -182.070086c -5.44  -3.64
iter:  14 16:50:57  -182.070122c -6.01  -3.80
iter:  15 16:54:22  -182.069932c -6.30  -3.90
iter:  16 16:57:46  -182.069913c -6.33  -3.95
iter:  17 17:01:09  -182.070245c -6.22  -4.01c
iter:  18 17:04:34  -182.069682c -6.42  -3.87
iter:  19 17:08:00  -182.069577c -6.77  -4.18c
iter:  20 17:11:24  -182.069603c -6.82  -4.33c
iter:  21 17:14:48  -182.069541c -7.25  -4.42c
iter:  22 17:18:12  -182.069575c -7.19  -4.47c
iter:  23 17:21:37  -182.069583c -7.43c -4.54c

Converged after 23 iterations.

Dipole moment: (-26.569537, -3.696152, 0.050443) |e|*Ang

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

Kinetic:       -329.212385
Potential:      +57.440934
External:        +0.000000
XC:             +95.935992
Entropy (-ST):   -3.544012
Local:           -4.462119
--------------------------
Free energy:   -183.841589
Extrapolated:  -182.069583

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52056    1.45273
  0   470     -0.50665    1.39573
  0   471     -0.48597    1.30512
  0   472     -0.47708    1.26429

  1   469     -0.46080    1.18708
  1   470     -0.45732    1.17026
  1   471     -0.43823    1.07631
  1   472     -0.42257    0.99819


Fermi level: -0.42293

No gap

Forces in eV/Ang:
  0 Pd    0.00220   -0.00828   -0.06065
  1 Pd   -0.00088   -0.01391    0.00061
  2 Pd    0.02213    0.00433   -0.00431
  3 Pd   -0.00048    0.00979    0.04723
  4 Au   -0.02382    0.01578   -0.04550
  5 Au    0.04472    0.04873   -0.04445
  6 Pd    0.10742   -0.00898    0.01291
  7 Pd    0.05326    0.02425    0.06984
  8 Pd   -0.00417    0.01933   -0.09669
  9 Au    0.05141    0.02179    0.02790
 10 Pd    0.01244    0.03392   -0.05418
 11 Pd   -0.02159   -0.02669    0.03038
 12 Pd    0.02965    0.00853    0.02750
 13 Au   -0.02463    0.02419    0.09421
 14 Pd   -0.03846   -0.05738    0.06728
 15 Au    0.04355   -0.00995   -0.08415
 16 Pd    0.01089   -0.01834   -0.00177
 17 Au   -0.00191    0.00589   -0.05998
 18 Pd   -0.01106   -0.02192    0.01510
 19 Pd    0.06783    0.01071    0.00097
 20 Pd   -0.03997   -0.07085   -0.10115
 21 Pd    0.00051   -0.05842    0.04772
 22 Pd    0.04151   -0.07335   -0.04590
 23 Pd   -0.03114    0.00108    0.03771
 24 Pd   -0.05948    0.07335    0.04486
 25 Pd    0.03503    0.02174   -0.10015
 26 Pd    0.01729    0.00508   -0.08311
 27 Pd    0.01081   -0.02226    0.01517
 28 Pd    0.01729   -0.00551    0.04412
 29 Pd   -0.05358   -0.02765    0.01081
 30 Pd    0.01128    0.03354   -0.00991
 31 Au   -0.00914   -0.00079   -0.09708
 32 Pd    0.00308    0.01816    0.03541
 33 Pd   -0.01547   -0.00334   -0.04738
 34 Pd    0.00536    0.00143   -0.01912
 35 Pd    0.00429   -0.02518    0.05017
 36 Pd   -0.00854    0.02188    0.08701
 37 Pd   -0.06892    0.01648   -0.04423
 38 Pd   -0.08657    0.01516   -0.05358
 39 Pd   -0.00204    0.02938    0.03368
 40 Pd    0.03815   -0.05384   -0.03114
 41 Au   -0.02066   -0.04162    0.08041
 42 Pd    0.01204   -0.02397   -0.02238
 43 Pd   -0.09654    0.01467    0.01881
 44 Pd   -0.05951   -0.01518    0.01730
 45 Pd   -0.01203   -0.02699    0.02173
 46 Pd    0.00168   -0.00640   -0.02639
 47 Au   -0.03738   -0.00445   -0.06843
 48 Pd    0.01292    0.02561    0.04463
 49 Pd   -0.00381    0.01923    0.02226
 50 Pd   -0.00197    0.01650    0.03226
 51 Pd   -0.05412   -0.02693    0.01532
 52 Pd    0.00337    0.05966   -0.02687
 53 Au   -0.00109   -0.00331   -0.02890
 54 Pd    0.00282    0.05208   -0.05366
 55 Pd    0.04176    0.04613   -0.00261
 56 Pd   -0.00968   -0.05564    0.04006
 57 Pd   -0.01430    0.02783    0.08577
 58 Pd    0.05069    0.00993    0.12009
 59 Au   -0.00047   -0.01056    0.05902
 60 Au   -0.00518   -0.00884    0.01517
 61 Pd    0.04791   -0.02122   -0.05673
 62 Au    0.00408    0.01093    0.10023

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.698599    0.001200   10.022047    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.095913    2.431695   10.012125    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.508347   -0.008580    9.990209    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.932087    2.445164    9.972272    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.400496    3.291675   12.320917    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.931929    0.814969   12.319813    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.504064    3.287528   12.322950    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.092794    0.807458   12.315425    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535239    1.634662   14.647248    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.997041    4.124886   14.718341    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.391771    1.629157   14.656396    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.815526    4.128217   14.678925    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.244459    4.935451   16.909420    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.789282    2.478353   17.010784    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.917572    2.415872   16.949120    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.518178    4.915477    9.911620    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.959205    7.414355   10.018336    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.378191    4.940531    9.892814    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.795586    7.409219   10.018866    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.192005    8.172849   12.326903    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.806421    5.756472   12.341780    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377693    8.192559   12.324442    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.959781    5.767964   12.331251    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.404502    6.550538   14.663767    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.803716    8.985827   14.612377    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.218988    6.552831   14.621831    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.623106    8.994125   14.651881    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.354127   -0.003312   16.936143    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.609845    7.359170   16.931323    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.550548   -0.000964   16.938854    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.834776    7.364409   16.905063    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.391791    0.003686    9.864233    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.829474    2.434782    9.987871    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.890256    0.000476   10.004788    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.301434    2.432263   10.020600    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.695006    3.284434   12.309416    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.285942    0.813293   12.306879    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.244684    3.273236   12.325787    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.842152    0.812456   12.324225    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.206576    1.650261   14.624320    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.621114    4.115897   14.616173    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.696624    1.645470   14.629085    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.111259    4.113340   14.618369    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.491895    4.891221   16.941952    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.128844    2.480410   16.959526    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.685563    4.891380   16.940291    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.278370    2.486848   16.946778    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.234924    4.914660    9.919904    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.624233    7.373035   10.001881    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.701873    4.913787   10.019170    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.135478    7.372030   10.003423    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.557901    8.194053   12.319555    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.124530    5.718917   12.332490    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.062083    8.166174   12.326740    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.623214    5.714721   12.332704    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.037025    6.536912   14.654428    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.477862    9.013550   14.640024    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.527076    6.562606   14.626446    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.955226    8.994579   14.599987    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.720452    0.003281   17.053697    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.979678    7.332140   16.991853    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.866951    0.013266   16.937749    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.094078    7.367222   17.032648    ( 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 17:26:31  -182.342648  -2.72
iter:   2 17:29:53  -182.681124  -3.07  -2.61
iter:   3 17:33:15  -182.359221c -3.33  -2.44
iter:   4 17:36:36  -182.107951  -4.10  -2.61
iter:   5 17:40:00  -182.103139c -4.72  -3.22
iter:   6 17:43:23  -182.100936c -4.96  -3.30
iter:   7 17:46:41  -182.098832c -4.91  -3.41
iter:   8 17:50:00  -182.098755c -5.36  -3.58
iter:   9 17:53:24  -182.098891c -5.68  -3.66
iter:  10 17:56:46  -182.100543c -5.68  -3.69
iter:  11 18:00:06  -182.097985c -5.69  -3.55
iter:  12 18:03:24  -182.098052c -6.21  -3.91
iter:  13 18:06:43  -182.097725c -6.41  -4.02c
iter:  14 18:10:04  -182.097770c -6.79  -4.08c
iter:  15 18:13:25  -182.097658c -6.87  -4.14c
iter:  16 18:16:45  -182.097978c -6.67  -4.18c
iter:  17 18:20:07  -182.097610c -6.71  -3.99
iter:  18 18:23:28  -182.097640c -6.94  -4.39c
iter:  19 18:26:49  -182.097585c -7.49c -4.51c

Converged after 19 iterations.

Dipole moment: (-26.671207, -3.186376, 0.052213) |e|*Ang

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

Kinetic:       -332.138509
Potential:      +59.837540
External:        +0.000000
XC:             +96.428423
Entropy (-ST):   -3.536845
Local:           -4.456616
--------------------------
Free energy:   -183.866008
Extrapolated:  -182.097585

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52372    1.45460
  0   470     -0.50866    1.39285
  0   471     -0.48994    1.31096
  0   472     -0.47678    1.25037

  1   469     -0.46332    1.18631
  1   470     -0.45953    1.16792
  1   471     -0.44004    1.07194
  1   472     -0.42554    0.99958


Fermi level: -0.42562

No gap

Forces in eV/Ang:
  0 Pd    0.00814   -0.01101   -0.02053
  1 Pd    0.02886    0.01964    0.01905
  2 Pd    0.02306    0.01174    0.00210
  3 Pd    0.01682    0.01681    0.01413
  4 Au   -0.00481   -0.00984   -0.02088
  5 Au    0.02722    0.03727   -0.02802
  6 Pd    0.06231    0.01892   -0.01700
  7 Pd    0.06295    0.01617    0.02655
  8 Pd    0.04193    0.02606   -0.05141
  9 Au   -0.03917    0.00049    0.02875
 10 Pd    0.00564    0.01118   -0.01494
 11 Pd    0.00238   -0.02113   -0.01577
 12 Pd    0.00582    0.00245    0.02566
 13 Au   -0.02387   -0.02064    0.03428
 14 Pd   -0.02905   -0.02935    0.01918
 15 Au    0.01058   -0.01234   -0.01312
 16 Pd    0.00303   -0.03540   -0.00493
 17 Au   -0.00629   -0.02191   -0.03764
 18 Pd    0.00189   -0.02445    0.00025
 19 Pd   -0.00534    0.03700    0.00154
 20 Pd   -0.01900   -0.03581   -0.05397
 21 Pd   -0.00624   -0.03422    0.03914
 22 Pd   -0.01989   -0.03581   -0.00549
 23 Pd   -0.01018   -0.01111   -0.03186
 24 Pd    0.00049    0.03933    0.02310
 25 Pd   -0.00995   -0.00419   -0.07161
 26 Pd    0.00357    0.05818   -0.03929
 27 Pd    0.01646   -0.00124   -0.00275
 28 Pd    0.03425    0.01781    0.03368
 29 Pd   -0.02434   -0.01622   -0.01360
 30 Pd   -0.00298    0.02029    0.01582
 31 Au   -0.00527    0.01604   -0.05048
 32 Pd   -0.02979    0.01408    0.00719
 33 Pd   -0.02275    0.00564   -0.02183
 34 Pd   -0.00886    0.02067   -0.01863
 35 Pd    0.03580   -0.02211    0.04656
 36 Pd   -0.05096   -0.01423    0.06652
 37 Pd   -0.06933   -0.00252   -0.02698
 38 Pd   -0.03557    0.01251   -0.01190
 39 Pd   -0.05627   -0.01163   -0.00847
 40 Pd    0.02958   -0.01331   -0.03966
 41 Au    0.00396   -0.00510    0.03365
 42 Pd    0.03876   -0.02286   -0.02763
 43 Pd   -0.04694   -0.00198    0.01290
 44 Pd   -0.03178   -0.03518    0.01398
 45 Pd   -0.00581    0.00741    0.02104
 46 Pd   -0.02985   -0.03049    0.01961
 47 Au   -0.00723    0.00666   -0.03687
 48 Pd    0.00226    0.00025   -0.00867
 49 Pd    0.00534    0.01041    0.00412
 50 Pd    0.00018   -0.00355   -0.00465
 51 Pd    0.00199    0.00157    0.06318
 52 Pd    0.03073    0.02513   -0.01158
 53 Au    0.02524    0.00795    0.00387
 54 Pd    0.01953    0.02216   -0.04497
 55 Pd    0.04608    0.02098   -0.02731
 56 Pd   -0.00145    0.00258   -0.00533
 57 Pd    0.01910   -0.02152    0.02038
 58 Pd   -0.01234    0.00151    0.06016
 59 Au   -0.02061   -0.02131    0.05363
 60 Au   -0.01254    0.00474    0.02886
 61 Pd    0.01687   -0.00264   -0.02113
 62 Au    0.00569    0.01672    0.06914

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699194   -0.000387   10.019894    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.096987    2.431204   10.015986    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.510021   -0.007728    9.989655    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.932069    2.446815    9.973769    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.399419    3.294885   12.315793    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.939562    0.818102   12.311039    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.514684    3.293813   12.321734    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.098493    0.808591   12.321460    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539589    1.639906   14.639122    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.998670    4.127284   14.730187    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.394702    1.632226   14.655162    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.816955    4.126474   14.683271    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.249624    4.938525   16.909429    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.784130    2.478606   17.024799    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.907751    2.404426   16.954529    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.519991    4.913551    9.898792    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.960103    7.412788   10.019901    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.377479    4.940085    9.876352    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.795166    7.408184   10.021744    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.193383    8.177248   12.327335    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.803175    5.748957   12.329679    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.376662    8.186794   12.332242    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.959264    5.760823   12.327752    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.404186    6.549824   14.665307    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.800272    8.992794   14.616584    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.220467    6.553227   14.607501    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.623931    8.999953   14.644365    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.354671   -0.004630   16.934710    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.612922    7.359719   16.934952    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.545545   -0.004351   16.936034    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.839043    7.367888   16.901563    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.391222    0.005556    9.843075    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.828810    2.435730    9.989203    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.889108    0.000884   10.000683    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.302486    2.432595   10.019921    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.698727    3.281488   12.316233    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.280653    0.811127   12.317617    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.236071    3.275533   12.319811    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.835175    0.811709   12.318751    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.198061    1.652175   14.625992    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.625216    4.113799   14.607716    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.695751    1.641673   14.639246    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.116399    4.110774   14.612342    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.475418    4.890036   16.943945    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.122338    2.476576   16.962306    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.682562    4.889319   16.942446    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.273719    2.484877   16.947015    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.233289    4.915133    9.905573    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.624506    7.375100   10.003534    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702611    4.915778   10.023376    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.136900    7.372615   10.005126    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.557344    8.193956   12.327853    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.130855    5.721425   12.329484    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.064990    8.170695   12.323716    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.623438    5.716336   12.324228    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.043847    6.540251   14.655954    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.477523    9.010679   14.643062    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.527052    6.562899   14.635038    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.956960    8.993625   14.612329    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.719210    0.000566   17.071769    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.979051    7.328726   16.999127    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.871865    0.013069   16.930262    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.093106    7.369214   17.053121    ( 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 18:31:45  -182.314287  -2.73
iter:   2 18:35:08  -182.185236  -3.26  -2.66
iter:   3 18:38:31  -182.145009c -3.97  -2.95
iter:   4 18:41:55  -182.147843c -4.33  -2.99
iter:   5 18:45:19  -182.118799c -4.73  -2.99
iter:   6 18:48:42  -182.115827c -4.84  -3.31
iter:   7 18:52:06  -182.114620c -5.02  -3.46
iter:   8 18:55:27  -182.114579c -5.50  -3.60
iter:   9 18:58:47  -182.114114c -5.84  -3.67
iter:  10 19:02:09  -182.116276c -5.58  -3.73
iter:  11 19:05:30  -182.114183c -5.79  -3.54
iter:  12 19:08:56  -182.113576c -6.19  -3.83
iter:  13 19:12:21  -182.113518c -6.58  -4.00c
iter:  14 19:15:42  -182.113499c -6.80  -4.04c
iter:  15 19:19:09  -182.113331c -6.71  -4.10c
iter:  16 19:22:32  -182.113419c -6.71  -4.21c
iter:  17 19:25:56  -182.113412c -6.93  -4.15c
iter:  18 19:29:21  -182.113290c -7.16  -4.30c
iter:  19 19:32:45  -182.113310c -7.50c -4.45c

Converged after 19 iterations.

Dipole moment: (-26.787555, -2.656618, 0.051900) |e|*Ang

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

Kinetic:       -334.861327
Potential:      +62.076967
External:        +0.000000
XC:             +96.901689
Entropy (-ST):   -3.528798
Local:           -4.466240
--------------------------
Free energy:   -183.877709
Extrapolated:  -182.113310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52668    1.45724
  0   470     -0.51057    1.39123
  0   471     -0.49377    1.31784
  0   472     -0.47589    1.23536

  1   469     -0.46519    1.18423
  1   470     -0.46124    1.16505
  1   471     -0.44161    1.06836
  1   472     -0.42731    0.99693


Fermi level: -0.42792

No gap

Forces in eV/Ang:
  0 Pd   -0.00006   -0.00060    0.04463
  1 Pd    0.01742    0.02098    0.02830
  2 Pd    0.00900    0.00592    0.00275
  3 Pd    0.01845    0.01494   -0.02807
  4 Au   -0.00474   -0.00800    0.02698
  5 Au    0.00098    0.02099   -0.01009
  6 Pd    0.02428    0.00438   -0.03161
  7 Pd    0.01964    0.01181   -0.00322
  8 Pd    0.03920    0.01254   -0.01599
  9 Au   -0.01518   -0.00786    0.01211
 10 Pd   -0.01502    0.01757    0.00544
 11 Pd    0.00027   -0.00232   -0.02841
 12 Pd   -0.00696   -0.00198   -0.01531
 13 Au   -0.01673   -0.01727   -0.00896
 14 Pd   -0.01512   -0.00050    0.00125
 15 Au   -0.00762    0.00371    0.01381
 16 Pd   -0.00453   -0.02433    0.01312
 17 Au   -0.00575   -0.01629   -0.01623
 18 Pd    0.00140   -0.01277   -0.00338
 19 Pd   -0.02730    0.02430   -0.00521
 20 Pd   -0.00160    0.00793   -0.01826
 21 Pd   -0.00500    0.00139    0.01229
 22 Pd   -0.01809    0.00528    0.01052
 23 Pd    0.00847   -0.01704   -0.04115
 24 Pd    0.02122   -0.00022    0.01231
 25 Pd   -0.00674   -0.00398   -0.00582
 26 Pd   -0.00676    0.03218   -0.00145
 27 Pd    0.00556   -0.00135   -0.00584
 28 Pd    0.02324    0.02088   -0.01793
 29 Pd   -0.00415   -0.01355   -0.02033
 30 Pd   -0.00609   -0.00540    0.00424
 31 Au    0.00191    0.00046   -0.01058
 32 Pd   -0.02426    0.00820   -0.02450
 33 Pd   -0.00534    0.00068    0.01609
 34 Pd   -0.00204    0.01430    0.01748
 35 Pd    0.01512   -0.02946    0.01167
 36 Pd   -0.01836   -0.00692    0.01314
 37 Pd   -0.00604   -0.01192   -0.01424
 38 Pd    0.00457    0.01053   -0.00770
 39 Pd   -0.02647   -0.00500   -0.01975
 40 Pd    0.01164    0.01036   -0.00907
 41 Au   -0.00458    0.00770    0.00153
 42 Pd    0.00779   -0.01419    0.00602
 43 Pd   -0.01217   -0.00948    0.02107
 44 Pd   -0.01984   -0.03613    0.00609
 45 Pd   -0.01178    0.01759   -0.01217
 46 Pd   -0.03762   -0.01536    0.02081
 47 Au    0.01281    0.00535   -0.00968
 48 Pd    0.00286   -0.00105   -0.02432
 49 Pd    0.00537   -0.00847   -0.00561
 50 Pd    0.00467    0.00021   -0.01176
 51 Pd    0.03408    0.00468    0.03335
 52 Pd    0.00863    0.02213   -0.00054
 53 Au    0.00923   -0.02277    0.00460
 54 Pd    0.02891    0.01355   -0.01977
 55 Pd    0.01440    0.00504   -0.02403
 56 Pd   -0.00774    0.00863   -0.00537
 57 Pd    0.02644   -0.02477    0.00971
 58 Pd   -0.01427   -0.00399    0.02949
 59 Au   -0.01792   -0.02038    0.03214
 60 Au   -0.00585   -0.00413    0.02032
 61 Pd   -0.01441   -0.00009    0.02067
 62 Au    0.00413    0.01220    0.01851

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    44.230    44.229   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    271.385   271.385   1.0% |
Hamiltonian:                                33.284     0.143   0.0% |
 Atomic:                                     7.591     6.198   0.0% |
  XC Correction:                             1.393     1.393   0.0% |
 Calculate atomic Hamiltonians:             19.109    19.109   0.1% |
 Communicate:                                0.048     0.048   0.0% |
 Initialize Hamiltonian:                     0.004     0.004   0.0% |
 Poisson:                                    0.099     0.099   0.0% |
 XC 3D grid:                                 6.291     6.291   0.0% |
LCAO initialization:                       263.964     0.454   0.0% |
 LCAO eigensolver:                          12.016     0.004   0.0% |
  Calculate projections:                     0.220     0.220   0.0% |
  DenseAtomicCorrection:                     0.168     0.168   0.0% |
  Distribute overlap matrix:                 0.018     0.018   0.0% |
  Orbital Layouts:                           1.707     1.707   0.0% |
  Potential matrix:                          9.815     9.815   0.0% |
  Sum over cells:                            0.085     0.085   0.0% |
 LCAO to grid:                             248.327   248.327   1.0% |
 Set positions (LCAO WFS):                   3.167     0.717   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.770     1.770   0.0% |
  ST tci:                                    0.551     0.551   0.0% |
  mktci:                                     0.124     0.124   0.0% |
PWDescriptor:                                0.698     0.698   0.0% |
Redistribute:                                0.076     0.076   0.0% |
SCF-cycle:                               25309.978   810.735   3.1% ||
 Davidson:                               22256.742  5016.279  19.3% |-------|
  Apply H:                                1485.282  1457.118   5.6% |-|
   HMM T:                                   28.164    28.164   0.1% |
  Subspace diag:                          3486.695     0.040   0.0% |
   calc_h_matrix:                         2231.880   736.769   2.8% ||
    Apply H:                              1495.111  1465.138   5.6% |-|
     HMM T:                                 29.973    29.973   0.1% |
   diagonalize:                             60.863    60.863   0.2% |
   rotate_psi:                            1193.912  1193.912   4.6% |-|
  calc. matrices:                         7627.856  4661.001  17.9% |------|
   Apply H:                               2966.855  2909.868  11.2% |---|
    HMM T:                                  56.987    56.987   0.2% |
  diagonalize:                            2266.793  2266.793   8.7% |--|
  rotate_psi:                             2373.838  2373.838   9.1% |---|
 Density:                                 1394.236     0.008   0.0% |
  Atomic density matrices:                   3.181     3.181   0.0% |
  Mix:                                     561.670   561.670   2.2% ||
  Multipole moments:                         0.195     0.195   0.0% |
  Pseudo density:                          829.182   829.175   3.2% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              760.716     3.160   0.0% |
  Atomic:                                  106.628    70.790   0.3% |
   XC Correction:                           35.838    35.838   0.1% |
  Calculate atomic Hamiltonians:           490.800   490.800   1.9% ||
  Communicate:                               0.405     0.405   0.0% |
  Poisson:                                   1.983     1.983   0.0% |
  XC 3D grid:                              157.740   157.740   0.6% |
 Orthonormalize:                            87.548     0.003   0.0% |
  calc_s_matrix:                            14.781    14.781   0.1% |
  inverse-cholesky:                          1.002     1.002   0.0% |
  projections:                              48.028    48.028   0.2% |
  rotate_psi_s:                             23.735    23.735   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      97.796    97.796   0.4% |
-------------------------------------------------------------------
Total:                                             26021.413 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 19:33:41 2023
