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

User:   lacmarco@node032.cluster
Date:   Mon Mar 27 12:17:25 2023
Arch:   x86_64
Pid:    92414
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -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: 253.62 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               
                 Pd     Pd    Pd     AAu    Pd     Pd       
                                                            
            Pd     Pd    APd    APd    Pd     Pd            
       Au     Pd    PPd    PPd    Au     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    PPd    PPd    Pd                
                                                            
                Pd    APd    AAu    PPd    Au               
           Pd    PPd    PPd    APd    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     Au     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Au     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 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 Pd     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 Au    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 Au     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 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Au    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 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au    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 Pd     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 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Au    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 Au     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 Pd    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 Au     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 12:24:54  -236.207018
iter:   2 12:27:31  -218.929624  -1.29  -1.20
iter:   3 12:30:06  -208.020713  -1.45  -1.27
iter:   4 12:32:43  -234.413519  -0.74  -1.33
iter:   5 12:35:20  -194.994922  -1.08  -1.38
iter:   6 12:37:59  -187.695434  -1.90  -1.76
iter:   7 12:40:37  -185.135755  -2.40  -1.80
iter:   8 12:43:14  -183.497806  -1.99  -1.88
iter:   9 12:45:51  -182.391251  -2.34  -1.98
iter:  10 12:48:29  -182.369390  -2.90  -2.09
iter:  11 12:51:07  -182.476513c -3.09  -2.14
iter:  12 12:53:44  -182.026268c -3.23  -2.17
iter:  13 12:56:22  -182.036686c -3.06  -2.28
iter:  14 12:58:59  -181.773376c -3.13  -2.39
iter:  15 13:01:36  -181.752226c -3.81  -2.68
iter:  16 13:04:12  -181.747712c -4.10  -2.74
iter:  17 13:06:48  -181.764809c -4.05  -2.83
iter:  18 13:09:27  -181.731372c -4.12  -2.78
iter:  19 13:12:08  -181.719962c -4.46  -2.99
iter:  20 13:14:42  -181.715362c -4.69  -3.09
iter:  21 13:17:16  -181.713646c -5.28  -3.20
iter:  22 13:20:02  -181.714029c -5.10  -3.31
iter:  23 13:22:45  -181.713016c -5.17  -3.33
iter:  24 13:25:25  -181.713082c -5.42  -3.43
iter:  25 13:28:04  -181.711105c -5.85  -3.50
iter:  26 13:30:45  -181.711362c -6.02  -3.65
iter:  27 13:33:25  -181.711073c -5.68  -3.68
iter:  28 13:36:07  -181.711017c -6.50  -3.82
iter:  29 13:38:48  -181.710883c -6.46  -3.84
iter:  30 13:41:28  -181.711139c -6.76  -3.86
iter:  31 13:44:09  -181.710859c -6.33  -3.89
iter:  32 13:46:50  -181.710922c -6.74  -3.98
iter:  33 13:49:31  -181.710835c -6.85  -4.12c
iter:  34 13:52:11  -181.710898c -6.95  -4.21c
iter:  35 13:54:52  -181.710793c -7.03  -4.33c
iter:  36 13:57:33  -181.710933c -7.25  -4.31c
iter:  37 14:00:13  -181.710811c -7.34  -4.42c
iter:  38 14:02:53  -181.710863c -7.58c -4.62c

Converged after 38 iterations.

Dipole moment: (-31.071740, 1.299615, 0.084593) |e|*Ang

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

Kinetic:       -311.660083
Potential:      +42.779636
External:        +0.000000
XC:             +93.358919
Entropy (-ST):   -3.517484
Local:           -4.430593
--------------------------
Free energy:   -183.469604
Extrapolated:  -181.710863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49701    1.42763
  0   470     -0.47844    1.34885
  0   471     -0.46308    1.27969
  0   472     -0.45154    1.22567

  1   469     -0.44600    1.19920
  1   470     -0.42932    1.11795
  1   471     -0.41064    1.02512
  1   472     -0.39363    0.94014


Fermi level: -0.40562

No gap

Forces in eV/Ang:
  0 Au    0.10473    0.19461   -0.42486
  1 Pd    0.05667    0.13184    0.10649
  2 Pd    0.06840    0.12897    0.09098
  3 Pd   -0.29407   -0.17559   -0.04807
  4 Au   -0.28787   -0.17693    0.26588
  5 Pd   -0.11275   -0.13100    0.10179
  6 Pd   -0.23760   -0.05211    0.02148
  7 Pd    0.12235    0.17129    0.09193
  8 Pd    0.09146    0.15552   -0.02136
  9 Pd   -0.11552   -0.18654    0.35166
 10 Pd   -0.13244   -0.15450    0.12628
 11 Au   -0.14949   -0.07862    0.37233
 12 Au    0.04448    0.05883    0.44012
 13 Pd   -0.07495   -0.11118   -0.09609
 14 Pd   -0.08638   -0.07035   -0.25079
 15 Pd   -0.16532   -0.21730    0.03741
 16 Au   -0.00766   -0.01361   -0.46978
 17 Au    0.00770    0.14576   -0.63328
 18 Pd    0.14148    0.01569    0.01756
 19 Pd    0.02121    0.01245    0.06001
 20 Pd    0.27254    0.23601   -0.01331
 21 Pd    0.05388    0.05577    0.01165
 22 Pd   -0.18511   -0.02548    0.10594
 23 Au   -0.02747   -0.24949    0.36652
 24 Au    0.11385    0.17111    0.02714
 25 Pd    0.25417    0.07721   -0.13827
 26 Pd    0.18540    0.01511   -0.04211
 27 Pd   -0.13906    0.00218   -0.11279
 28 Pd    0.07611    0.09328   -0.08403
 29 Pd    0.08234    0.04734    0.00148
 30 Pd    0.03137    0.13031    0.07810
 31 Pd   -0.06770    0.09460    0.03875
 32 Au    0.22904   -0.24228   -0.61379
 33 Pd   -0.05963    0.13668    0.02171
 34 Pd    0.08724    0.12476    0.07222
 35 Pd    0.00627    0.02861    0.09844
 36 Pd   -0.10472    0.10275    0.27860
 37 Pd    0.44027   -0.01175    0.02701
 38 Pd    0.10291   -0.25779    0.24987
 39 Pd    0.07248   -0.04930   -0.19795
 40 Pd    0.26781   -0.05877   -0.20198
 41 Pd   -0.05678    0.17811   -0.08206
 42 Pd   -0.04352   -0.14367   -0.04783
 43 Pd   -0.11663   -0.11603   -0.10188
 44 Pd    0.02017    0.05122   -0.11041
 45 Pd    0.14587   -0.02250   -0.05870
 46 Pd    0.14248    0.00315   -0.05053
 47 Pd    0.17087    0.00431    0.04119
 48 Au   -0.19267   -0.00114   -0.41703
 49 Pd   -0.00392   -0.27778    0.07752
 50 Au    0.00421   -0.00669   -0.44786
 51 Pd   -0.04628    0.22139    0.23080
 52 Pd   -0.08632   -0.22179    0.12636
 53 Pd   -0.03631    0.14428    0.36200
 54 Pd   -0.00894   -0.13733    0.23054
 55 Pd   -0.13415    0.01577   -0.08276
 56 Pd   -0.19891    0.08778   -0.16714
 57 Au   -0.14253   -0.07518    0.04071
 58 Pd   -0.07395    0.19463   -0.18179
 59 Pd    0.05482    0.04866    0.04855
 60 Pd    0.03308    0.05001    0.03146
 61 Au    0.00883    0.02279    0.45024
 62 Pd   -0.13813   -0.08843    0.01469

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.712744    0.019461    9.957514    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126703    2.470556   10.010649    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.546640    0.012897   10.009098    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.929158    2.439813    9.995193    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.348543    3.258803   12.343420    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947290    0.806024   12.327012    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.516040    3.271285   12.318981    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.133271    0.836253   12.326025    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.548947    1.653800   14.631530    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.947013    4.076966   14.668831    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.364085    1.622798   14.646293    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.781144    4.087758   14.670899    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.219306    4.920627   16.994510    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788598    2.446254   16.940889    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.949927    2.450337   16.925418    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.523269    4.893014   10.003741    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.957799    7.370756    9.953022    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.378099    4.929320    9.936672    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.810241    7.373685   10.001756    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.216980    8.192485   12.322834    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.823348    5.757469   12.315502    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.382717    8.196817   12.317998    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.940054    5.731320   12.327427    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.374583    6.528043   14.670317    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.807478    9.027475   14.636379    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.240275    6.560713   14.619838    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.652162    9.011876   14.629454    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.363423    0.000218   16.939218    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.641234    7.381444   16.942095    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.548035    0.004734   16.950645    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.799230    7.385147   16.958307    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.370560    0.009460   10.003875    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.818997    2.433144    9.938621    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.858780    0.013668   10.002171    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.292232    2.469848   10.007222    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702899    3.279357   12.326677    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.273035    0.829399   12.344692    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.258886    3.275321   12.319534    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.806385    0.793345   12.341820    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.222106    1.633318   14.613870    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.660404    4.089744   14.613467    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.696594    1.656059   14.625459    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.116684    4.081253   14.628882    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.528138    4.903141   16.940310    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.123053    2.462494   16.939456    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.716859    4.912494   16.944627    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.297755    2.457687   16.945444    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.231945    4.915175   10.004119    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.614356    7.372002    9.958297    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.701880    4.886966   10.007752    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.121457    7.371447    9.955214    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.535172    8.213379   12.339913    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.112404    5.711689   12.329468    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.048756    8.205668   12.353033    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.632729    5.720135   12.339887    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.038972    6.554569   14.625389    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.451260    9.019142   14.616952    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.525548    6.545474   14.637736    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.951170    9.029827   14.615486    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.707753    0.004866   16.955353    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.961873    7.377118   16.953644    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.865626    0.002279   16.995522    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.107223    7.363273   16.951967    ( 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 14:07:10  -193.517629  -1.50
iter:   2 14:10:11  -211.898545  -1.35  -1.80
iter:   3 14:13:13  -184.855385  -1.91  -1.63
iter:   4 14:16:18  -182.574348  -2.59  -2.16
iter:   5 14:19:21  -182.329432  -3.05  -2.43
iter:   6 14:22:24  -182.199635c -3.45  -2.48
iter:   7 14:25:19  -182.080403c -3.72  -2.58
iter:   8 14:28:09  -182.047206c -3.92  -2.73
iter:   9 14:30:40  -182.042753c -3.85  -2.85
iter:  10 14:34:08  -182.022265c -4.29  -2.93
iter:  11 14:37:10  -182.019749c -4.84  -3.10
iter:  12 14:40:11  -182.016200c -4.93  -3.16
iter:  13 14:43:09  -182.018128c -4.99  -3.22
iter:  14 14:46:05  -182.013909c -4.83  -3.26
iter:  15 14:48:59  -182.014006c -5.43  -3.38
iter:  16 14:51:59  -182.014142c -5.42  -3.50
iter:  17 14:54:55  -182.012320c -5.64  -3.45
iter:  18 14:57:05  -182.012225c -5.80  -3.67
iter:  19 14:59:15  -182.011873c -5.83  -3.71
iter:  20 15:01:23  -182.011714c -6.21  -3.84
iter:  21 15:03:31  -182.012313c -5.93  -3.90
iter:  22 15:05:41  -182.011732c -6.54  -3.98
iter:  23 15:07:50  -182.011876c -6.66  -4.10c
iter:  24 15:09:59  -182.011876c -6.79  -4.16c
iter:  25 15:12:09  -182.011915c -7.19  -4.29c
iter:  26 15:14:18  -182.011884c -7.19  -4.28c
iter:  27 15:16:28  -182.011964c -7.15  -4.37c
iter:  28 15:18:38  -182.011836c -7.18  -4.44c
iter:  29 15:20:47  -182.011943c -7.44c -4.44c

Converged after 29 iterations.

Dipole moment: (-31.499049, -1.752369, 0.095951) |e|*Ang

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

Kinetic:       -325.254171
Potential:      +54.363961
External:        +0.000000
XC:             +95.095921
Entropy (-ST):   -3.514628
Local:           -4.460339
--------------------------
Free energy:   -183.769257
Extrapolated:  -182.011943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49751    1.40977
  0   470     -0.48309    1.34809
  0   471     -0.46489    1.26570
  0   472     -0.45493    1.21884

  1   469     -0.44604    1.17615
  1   470     -0.43446    1.11953
  1   471     -0.41969    1.04622
  1   472     -0.40079    0.95178


Fermi level: -0.41044

No gap

Forces in eV/Ang:
  0 Au    0.01620    0.08415   -0.14241
  1 Pd   -0.02021    0.02715    0.03909
  2 Pd    0.00110    0.04193    0.07186
  3 Pd   -0.01703   -0.01588    0.03231
  4 Au    0.08854    0.01436   -0.16378
  5 Pd   -0.03404   -0.05362    0.04924
  6 Pd   -0.06319   -0.00518    0.04994
  7 Pd   -0.04762    0.03074   -0.00561
  8 Pd   -0.00119    0.00902   -0.02166
  9 Pd   -0.07043   -0.03110    0.15960
 10 Pd   -0.01029   -0.07494    0.03413
 11 Au    0.06901   -0.01294    0.12545
 12 Au    0.10637    0.03464    0.16879
 13 Pd    0.01543   -0.10778   -0.02849
 14 Pd   -0.05247   -0.05811   -0.05199
 15 Pd   -0.03985   -0.05444    0.05017
 16 Au   -0.02441    0.05246   -0.15233
 17 Au    0.04206   -0.11806   -0.16938
 18 Pd    0.00878    0.07125    0.01245
 19 Pd    0.06251    0.02450   -0.03249
 20 Pd   -0.04394   -0.07635    0.01607
 21 Pd   -0.02577    0.03276   -0.06597
 22 Pd    0.01758    0.00668   -0.04586
 23 Au    0.01097   -0.03952    0.14570
 24 Au    0.00067    0.02860    0.03029
 25 Pd    0.02100   -0.03755    0.07968
 26 Pd   -0.01934    0.02882    0.03167
 27 Pd   -0.01845   -0.02899   -0.02542
 28 Pd    0.02102    0.03187   -0.05290
 29 Pd    0.03654    0.02708   -0.01083
 30 Pd    0.08287    0.10496    0.02203
 31 Pd   -0.03112   -0.00530    0.10919
 32 Au   -0.03809    0.04712   -0.13781
 33 Pd    0.05277   -0.00467    0.07751
 34 Pd    0.08530    0.01209    0.04197
 35 Pd    0.05043   -0.04443   -0.00354
 36 Pd    0.10877    0.00356   -0.05792
 37 Pd   -0.09500   -0.00209   -0.02645
 38 Pd   -0.03115    0.10678   -0.02125
 39 Pd   -0.03847    0.00929    0.07812
 40 Pd   -0.02903    0.01981    0.10284
 41 Pd    0.02817    0.01971    0.00062
 42 Pd   -0.00497   -0.03903   -0.01110
 43 Pd   -0.07265   -0.04025   -0.01733
 44 Pd    0.00460   -0.01200   -0.06771
 45 Pd    0.02551   -0.00165   -0.06448
 46 Pd    0.03607    0.02395   -0.08224
 47 Pd    0.04368   -0.04292    0.04990
 48 Au    0.05961   -0.01004   -0.11241
 49 Pd   -0.01629   -0.04960    0.07916
 50 Au   -0.07355   -0.01476   -0.09400
 51 Pd    0.00365   -0.05645   -0.09684
 52 Pd   -0.07231    0.04233   -0.04033
 53 Pd   -0.04047   -0.09891   -0.12353
 54 Pd    0.06950    0.06346   -0.05501
 55 Pd    0.00609   -0.02331    0.00714
 56 Pd    0.02475    0.01468    0.18268
 57 Au   -0.06342    0.02858    0.06026
 58 Pd   -0.01167    0.01160    0.06807
 59 Pd    0.02151    0.03978   -0.01945
 60 Pd   -0.03823    0.08404   -0.00762
 61 Au   -0.02748   -0.02108    0.17099
 62 Pd   -0.05463    0.00385   -0.03175

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.716091    0.031679    9.935426    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125297    2.475519   10.016562    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547773    0.019458   10.018419    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.922920    2.435454    9.998069    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.354114    3.257781   12.329173    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.941845    0.798136   12.333982    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.505514    3.269940   12.324841    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129795    0.842198   12.326761    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.550167    1.657101   14.628809    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.937488    4.070755   14.691745    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.360984    1.612196   14.651948    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.786593    4.085159   14.690328    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.231770    4.925342   17.019752    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789203    2.432648   16.936306    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.942827    2.442847   16.915940    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.516401    4.883758   10.009863    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.954977    7.376377    9.929169    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.382881    4.918372    9.908508    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.813308    7.381826   10.003397    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.224232    8.195388   12.320115    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.822501    5.752484   12.317089    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.380654    8.201277   12.310849    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.939268    5.731685   12.323903    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.375394    6.519969   14.691908    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.809236    9.033179   14.640142    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.246364    6.557687   14.626637    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.652757    9.015298   14.632346    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.359319   -0.002967   16.934729    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.644693    7.386360   16.934981    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.553308    0.008440   16.949465    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.808892    7.398723   16.961908    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.366105    0.010270   10.016567    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.818157    2.434791    9.914250    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.863755    0.015171   10.011095    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.302989    2.473034   10.012949    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.708589    3.274849   12.327740    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283560    0.831314   12.342383    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.254851    3.274915   12.316997    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.804449    0.801385   12.343155    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.218909    1.633620   14.619614    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.661141    4.091073   14.621895    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.698880    1.660880   14.624315    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.115489    4.074796   14.626943    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.518350    4.896958   16.936880    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.123862    2.461919   16.930309    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.721848    4.911978   16.936602    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.303866    2.460391   16.935570    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.239320    4.910475   10.010267    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.618124    7.370871    9.939654    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.700014    4.877354   10.017684    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.113355    7.369710    9.938158    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.534893    8.210387   12.332577    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.103101    5.713107   12.326861    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.043728    8.196823   12.344674    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.640310    5.725148   12.337190    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.037665    6.552215   14.624957    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.451066    9.022069   14.634757    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.516402    6.547535   14.645027    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.948781    9.033992   14.620353    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.710951    0.010001   16.953912    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958119    7.387184   16.953263    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.862706    0.000276   17.021157    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.099117    7.362393   16.948660    ( 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 15:23:52  -184.203409  -2.25
iter:   2 15:26:01  -189.782964  -2.09  -2.18
iter:   3 15:28:10  -182.728425  -2.48  -1.93
iter:   4 15:30:19  -182.138974  -3.40  -2.45
iter:   5 15:32:28  -182.095903  -3.96  -2.89
iter:   6 15:34:35  -182.080591c -4.51  -2.98
iter:   7 15:36:42  -182.074612c -4.75  -3.12
iter:   8 15:38:49  -182.070552c -4.48  -3.22
iter:   9 15:40:56  -182.071327c -5.14  -3.42
iter:  10 15:43:03  -182.069449c -5.44  -3.43
iter:  11 15:45:11  -182.069222c -5.71  -3.53
iter:  12 15:47:21  -182.068736c -5.76  -3.59
iter:  13 15:49:29  -182.068228c -5.63  -3.69
iter:  14 15:51:37  -182.068370c -6.13  -3.83
iter:  15 15:53:43  -182.068398c -6.46  -3.87
iter:  16 15:55:52  -182.068258c -6.44  -3.95
iter:  17 15:58:22  -182.068163c -6.29  -3.87
iter:  18 16:01:02  -182.068084c -6.59  -4.13c
iter:  19 16:03:35  -182.067971c -6.89  -4.16c
iter:  20 16:06:09  -182.068003c -7.03  -4.28c
iter:  21 16:08:46  -182.068033c -7.00  -4.38c
iter:  22 16:11:29  -182.067956c -7.47c -4.47c

Converged after 22 iterations.

Dipole moment: (-31.644526, -2.711431, 0.103895) |e|*Ang

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

Kinetic:       -327.560560
Potential:      +56.231020
External:        +0.000000
XC:             +95.477509
Entropy (-ST):   -3.511428
Local:           -4.460211
--------------------------
Free energy:   -183.823670
Extrapolated:  -182.067956

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49902    1.40141
  0   470     -0.48626    1.34657
  0   471     -0.46581    1.25363
  0   472     -0.45986    1.22561

  1   469     -0.44897    1.17331
  1   470     -0.43687    1.11409
  1   471     -0.42326    1.04651
  1   472     -0.40218    0.94123


Fermi level: -0.41395

No gap

Forces in eV/Ang:
  0 Au    0.01508    0.00988   -0.09459
  1 Pd    0.00356   -0.00346   -0.02465
  2 Pd   -0.01267    0.00995    0.02491
  3 Pd    0.00345    0.00226    0.02272
  4 Au    0.01706    0.04629   -0.01380
  5 Pd    0.00833    0.02796    0.04906
  6 Pd    0.07262    0.02774    0.05331
  7 Pd   -0.04383   -0.04651   -0.01485
  8 Pd   -0.02118   -0.03805   -0.04659
  9 Pd    0.06204    0.02202   -0.03003
 10 Pd    0.00720    0.04518   -0.07471
 11 Au   -0.00061    0.00054    0.02442
 12 Au    0.05871    0.01386    0.11504
 13 Pd    0.02592   -0.05737    0.03360
 14 Pd   -0.01517   -0.04794    0.04141
 15 Pd    0.02027    0.01751    0.02858
 16 Au    0.00933   -0.02357   -0.07737
 17 Au   -0.00427   -0.00415   -0.08407
 18 Pd   -0.01845    0.02139    0.01158
 19 Pd   -0.00585   -0.03039   -0.00336
 20 Pd   -0.06719   -0.04473    0.03288
 21 Pd   -0.00779   -0.00761   -0.02815
 22 Pd    0.04448   -0.00510   -0.02631
 23 Au   -0.00313   -0.00927    0.02199
 24 Au   -0.02719   -0.04458   -0.05155
 25 Pd   -0.04107   -0.03126    0.03904
 26 Pd   -0.02959   -0.02523   -0.02374
 27 Pd    0.00032   -0.02429    0.05730
 28 Pd    0.01149    0.01674   -0.00672
 29 Pd    0.00735    0.02311    0.01758
 30 Pd    0.06895    0.07203    0.03366
 31 Pd    0.00696    0.00722    0.06611
 32 Au   -0.00252    0.00185   -0.09085
 33 Pd    0.01626    0.01017    0.04730
 34 Pd    0.00450   -0.00652    0.00197
 35 Pd   -0.03859    0.00045    0.04384
 36 Pd    0.04148   -0.01318   -0.02955
 37 Pd   -0.07160    0.00064    0.01373
 38 Pd   -0.00782    0.04701   -0.00853
 39 Pd   -0.00110   -0.02269    0.03582
 40 Pd   -0.06485    0.02297    0.02215
 41 Pd   -0.00386   -0.02310   -0.01451
 42 Pd   -0.01462    0.02597   -0.04171
 43 Pd   -0.04997    0.00375    0.03948
 44 Pd   -0.00277   -0.02844   -0.01170
 45 Pd    0.01132    0.00506   -0.01397
 46 Pd    0.00068   -0.00084   -0.03294
 47 Pd    0.00803   -0.00623    0.02102
 48 Au    0.00764   -0.01368   -0.08561
 49 Pd   -0.00752    0.00557    0.00904
 50 Au   -0.00775   -0.01533   -0.06216
 51 Pd   -0.02330   -0.04425   -0.05095
 52 Pd    0.00918    0.06238   -0.02014
 53 Pd    0.03312   -0.03856   -0.06089
 54 Pd   -0.01042    0.02112   -0.02993
 55 Pd    0.01093   -0.00121   -0.02463
 56 Pd    0.04910   -0.00586    0.03456
 57 Au    0.02232    0.01295   -0.04503
 58 Pd   -0.01049   -0.01216    0.03528
 59 Pd    0.00168    0.03595   -0.00318
 60 Pd   -0.03481    0.06431    0.01713
 61 Au    0.00833   -0.00657    0.11946
 62 Pd   -0.02435    0.00225    0.02551

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.720137    0.038926    9.911082    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125620    2.477744   10.016011    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.546851    0.024156   10.026030    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.919192    2.433016   10.002053    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.356823    3.262790   12.323488    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.940240    0.798248   12.344162    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.510233    3.273002   12.334694    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123081    0.838994   12.325530    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.548227    1.653982   14.621095    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.941865    4.070322   14.698432    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.359989    1.613549   14.644388    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.787640    4.083755   14.703472    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.245034    4.929450   17.048264    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792606    2.418721   16.938685    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.937456    2.432824   16.916587    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.515605    4.881342   10.016439    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.955168    7.375115    9.906293    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.384146    4.914544    9.882030    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.812766    7.388022   10.005758    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.226298    8.192298   12.318985    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.814444    5.745783   12.322229    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.379113    8.202251   12.304251    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.944061    5.730947   12.319531    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.375091    6.514035   14.705496    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.806796    9.030153   14.634497    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.244498    6.552629   14.633839    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.649987    9.013148   14.629845    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.356934   -0.007577   16.940370    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.648098    7.391164   16.930809    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.556860    0.013392   16.951496    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.822447    7.414818   16.968495    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.364967    0.012185   10.030921    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.818918    2.434158    9.888381    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.867556    0.018027   10.021268    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.308254    2.474110   10.015853    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.705367    3.273379   12.334921    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.292730    0.830833   12.339099    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.246016    3.274778   12.318132    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.803260    0.809430   12.344030    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.217994    1.630238   14.625589    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.653986    4.094438   14.626944    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.698850    1.660581   14.621327    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.112707    4.075093   14.620046    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.506878    4.894410   16.940487    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.123907    2.458025   16.924499    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.726247    4.912352   16.931222    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.307175    2.461321   16.926874    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.244320    4.907842   10.015813    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.619421    7.368511    9.917929    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.698224    4.872746   10.023212    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.109215    7.366854    9.920138    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.531223    8.204419   12.324077    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.100318    5.721023   12.323832    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.046244    8.188948   12.335211    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.641670    5.729159   12.333403    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.037864    6.551250   14.620814    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.456646    9.022908   14.645329    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.515171    6.549667   14.641722    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.945937    9.035084   14.626020    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.712745    0.017307   16.953223    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.952009    7.400358   16.955722    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.862823   -0.001265   17.050502    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.091751    7.361821   16.951081    ( 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 16:15:28  -182.999479  -2.59
iter:   2 16:18:09  -189.639356  -2.25  -2.34
iter:   3 16:20:49  -182.321072  -2.70  -1.92
iter:   4 16:23:29  -182.111676  -3.51  -2.70
iter:   5 16:26:08  -182.104116c -4.25  -3.14
iter:   6 16:28:42  -182.101596c -4.77  -3.20
iter:   7 16:31:18  -182.098231c -5.09  -3.27
iter:   8 16:33:53  -182.097652c -4.90  -3.39
iter:   9 16:36:28  -182.096505c -5.33  -3.52
iter:  10 16:39:07  -182.096010c -5.78  -3.59
iter:  11 16:41:44  -182.095717c -5.79  -3.70
iter:  12 16:44:21  -182.095552c -5.88  -3.82
iter:  13 16:46:57  -182.095271c -6.12  -3.95
iter:  14 16:49:34  -182.095367c -6.64  -4.03c
iter:  15 16:52:11  -182.095207c -6.77  -4.11c
iter:  16 16:54:50  -182.095184c -6.87  -4.04c
iter:  17 16:57:30  -182.095048c -6.78  -4.19c
iter:  18 17:00:06  -182.095009c -7.04  -4.26c
iter:  19 17:02:45  -182.095002c -7.40  -4.35c
iter:  20 17:05:24  -182.095075c -7.20  -4.40c
iter:  21 17:08:03  -182.095006c -7.46c -4.50c

Converged after 21 iterations.

Dipole moment: (-32.245663, -4.000658, 0.107131) |e|*Ang

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

Kinetic:       -330.804148
Potential:      +58.892033
External:        +0.000000
XC:             +96.033730
Entropy (-ST):   -3.504656
Local:           -4.464293
--------------------------
Free energy:   -183.847334
Extrapolated:  -182.095006

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49996    1.39376
  0   470     -0.48821    1.34301
  0   471     -0.46618    1.24245
  0   472     -0.46261    1.22558

  1   469     -0.45137    1.17159
  1   470     -0.43874    1.10971
  1   471     -0.42446    1.03873
  1   472     -0.40286    0.93090


Fermi level: -0.41671

No gap

Forces in eV/Ang:
  0 Au   -0.01021   -0.04165   -0.03703
  1 Pd    0.01440    0.00081    0.00763
  2 Pd    0.00358   -0.02265    0.01283
  3 Pd    0.02495    0.02036    0.02620
  4 Au    0.01553    0.03381   -0.03110
  5 Pd    0.01652    0.02457    0.00345
  6 Pd    0.03591    0.02235   -0.00051
  7 Pd   -0.01335   -0.02931   -0.04757
  8 Pd   -0.02313   -0.02553    0.00330
  9 Pd    0.03135    0.02542   -0.02968
 10 Pd    0.01379    0.03005   -0.00950
 11 Au    0.01356   -0.00148    0.03731
 12 Au    0.00922   -0.00597    0.03702
 13 Pd    0.01203   -0.01171    0.03632
 14 Pd    0.01156   -0.01927    0.02352
 15 Pd    0.03367    0.03308    0.01589
 16 Au    0.01155   -0.01303   -0.00705
 17 Au    0.00200    0.02070   -0.00968
 18 Pd   -0.01477   -0.02095    0.01118
 19 Pd   -0.00410   -0.06049   -0.02156
 20 Pd   -0.04061    0.00292    0.00058
 21 Pd   -0.03753   -0.03769   -0.02972
 22 Pd    0.04248    0.02780   -0.03249
 23 Au   -0.01042    0.03857   -0.00079
 24 Au   -0.03038   -0.05476   -0.01838
 25 Pd   -0.04838   -0.02767    0.02090
 26 Pd    0.01178   -0.03087   -0.02202
 27 Pd    0.01878    0.00080    0.02978
 28 Pd    0.00551    0.00425    0.01093
 29 Pd   -0.01768    0.00779   -0.01096
 30 Pd    0.02601    0.03626    0.01943
 31 Pd    0.01458   -0.00161    0.03017
 32 Au   -0.00052    0.00683   -0.01346
 33 Pd    0.00510   -0.01031    0.01685
 34 Pd   -0.03287   -0.01108    0.00261
 35 Pd   -0.02987    0.03384    0.01249
 36 Pd   -0.02975   -0.03360   -0.00685
 37 Pd   -0.03608   -0.01248    0.01021
 38 Pd    0.02289   -0.00022    0.00252
 39 Pd    0.00966   -0.03534    0.00825
 40 Pd   -0.06133    0.01514   -0.00617
 41 Pd   -0.01341   -0.02683   -0.01277
 42 Pd    0.00876    0.04257   -0.01116
 43 Pd   -0.01124    0.01900   -0.00002
 44 Pd    0.00287   -0.00827   -0.00993
 45 Pd   -0.00547   -0.00296    0.00241
 46 Pd   -0.01862   -0.00553    0.00655
 47 Pd   -0.03864    0.01359    0.00941
 48 Au   -0.02351    0.01048   -0.02484
 49 Pd    0.01362    0.02374   -0.00988
 50 Au    0.03041    0.00200   -0.03404
 51 Pd    0.00738   -0.00299   -0.03188
 52 Pd    0.04270    0.01298   -0.02998
 53 Pd    0.02560    0.02314   -0.01653
 54 Pd   -0.06298   -0.00026   -0.00827
 55 Pd    0.00484    0.02071   -0.02276
 56 Pd    0.01422    0.00568   -0.02236
 57 Au    0.04881   -0.01871   -0.01480
 58 Pd   -0.01185   -0.02213    0.00051
 59 Pd    0.00242    0.01017   -0.00609
 60 Pd   -0.01350    0.02299    0.01313
 61 Au    0.00822    0.00251    0.05051
 62 Pd    0.01704    0.00384    0.01837

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.720326    0.037101    9.896519    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127439    2.479229   10.017866    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547312    0.023347   10.031107    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.920522    2.434392   10.006969    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.360303    3.268315   12.315833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.941167    0.800288   12.348250    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.514466    3.276518   12.337962    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119160    0.835277   12.319003    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544880    1.650376   14.619214    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.945613    4.072577   14.699808    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.361053    1.616197   14.642194    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.790493    4.082773   14.714890    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.251479    4.930415   17.064345    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795114    2.411571   16.943386    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.936548    2.426585   16.918315    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.518785    4.883650   10.021152    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.956323    7.373924    9.895817    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.385470    4.914752    9.869572    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.811193    7.388002   10.008099    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.227390    8.183880   12.315421    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.807015    5.743867   12.323807    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.373405    8.198151   12.297541    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.950729    5.734541   12.313601    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.373731    6.516386   14.712243    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.802446    9.023027   14.631243    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.238611    6.547242   14.639401    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.651066    9.009017   14.626706    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.358168   -0.009094   16.945000    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.650244    7.393720   16.930108    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.556215    0.016248   16.950342    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.830776    7.425799   16.973312    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.365922    0.012607   10.040478    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.819010    2.435063    9.876163    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.869917    0.017641   10.027419    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.306845    2.473440   10.017837    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.701455    3.276872   12.338569    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.292572    0.826551   12.337145    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.238585    3.273001   12.319398    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.805786    0.812502   12.344905    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.218602    1.624690   14.628961    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.644241    4.097473   14.628570    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.697373    1.657738   14.618666    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.112995    4.079809   14.616533    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.500984    4.895321   16.940789    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.124438    2.455894   16.920271    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.727434    4.911956   16.928953    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.306503    2.461227   16.924065    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.241585    4.908292   10.019408    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.617080    7.369162    9.906181    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.699321    4.873180   10.024820    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.111024    7.366150    9.908297    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.531247    8.202193   12.316683    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.103880    5.724823   12.318721    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.049499    8.188815   12.329542    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.634726    5.730823   12.331053    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.038298    6.553434   14.616639    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.459801    9.024370   14.647608    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.519932    6.547964   14.640076    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.943244    9.033119   14.628149    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.714032    0.021283   16.952035    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.948132    7.408260   16.958042    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.863506   -0.001606   17.068664    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.090909    7.362019   16.953633    ( 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 17:11:53  -182.405892  -2.91
iter:   2 17:14:34  -184.278381  -2.82  -2.58
iter:   3 17:17:14  -182.198299  -3.13  -2.16
iter:   4 17:19:52  -182.111301  -4.16  -2.91
iter:   5 17:22:31  -182.109990c -4.68  -3.33
iter:   6 17:25:10  -182.106812c -5.23  -3.36
iter:   7 17:27:46  -182.105463c -5.16  -3.47
iter:   8 17:30:25  -182.105165c -5.59  -3.63
iter:   9 17:33:03  -182.105122c -5.89  -3.72
iter:  10 17:35:40  -182.105426c -6.05  -3.73
iter:  11 17:38:18  -182.104743c -5.82  -3.79
iter:  12 17:40:55  -182.104793c -6.35  -4.04c
iter:  13 17:43:33  -182.104698c -6.67  -4.11c
iter:  14 17:46:12  -182.104632c -6.77  -4.20c
iter:  15 17:48:55  -182.104572c -6.86  -4.33c
iter:  16 17:51:42  -182.104634c -6.99  -4.25c
iter:  17 17:54:21  -182.104514c -7.27  -4.46c
iter:  18 17:57:04  -182.104529c -7.57c -4.67c

Converged after 18 iterations.

Dipole moment: (-32.199891, -4.447061, 0.104753) |e|*Ang

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

Kinetic:       -332.312883
Potential:      +60.096912
External:        +0.000000
XC:             +96.319812
Entropy (-ST):   -3.500778
Local:           -4.457981
--------------------------
Free energy:   -183.854918
Extrapolated:  -182.104529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50070    1.38887
  0   470     -0.48980    1.34168
  0   471     -0.46692    1.23696
  0   472     -0.46445    1.22529

  1   469     -0.45378    1.17409
  1   470     -0.43982    1.10564
  1   471     -0.42525    1.03320
  1   472     -0.40399    0.92705


Fermi level: -0.41861

No gap

Forces in eV/Ang:
  0 Au   -0.00783   -0.02418   -0.00528
  1 Pd   -0.00196   -0.00739    0.02197
  2 Pd    0.00439   -0.01895   -0.00379
  3 Pd    0.02198    0.01539    0.00662
  4 Au    0.00905    0.00727    0.02483
  5 Pd    0.00499    0.01392   -0.00044
  6 Pd    0.00298    0.00039   -0.00292
  7 Pd   -0.00047   -0.01862   -0.01389
  8 Pd   -0.01539   -0.00909    0.00724
  9 Pd    0.02282   -0.00597   -0.03247
 10 Pd    0.00359    0.02090    0.01440
 11 Au   -0.02637   -0.00119    0.00931
 12 Au   -0.01178   -0.00259    0.01316
 13 Pd    0.00246    0.01164    0.03875
 14 Pd    0.01864    0.00942    0.00774
 15 Pd    0.03062    0.02276   -0.01184
 16 Au    0.00699   -0.00699   -0.00526
 17 Au   -0.00143    0.02236    0.00054
 18 Pd   -0.00988   -0.02982   -0.01051
 19 Pd   -0.00982   -0.02007    0.00932
 20 Pd   -0.01166    0.01241    0.01490
 21 Pd   -0.01606   -0.01029   -0.00388
 22 Pd    0.01520    0.01905   -0.00276
 23 Au    0.00457    0.01103   -0.00709
 24 Au    0.00040   -0.01026   -0.03622
 25 Pd   -0.01862   -0.00156    0.01070
 26 Pd    0.00478   -0.01186   -0.00446
 27 Pd    0.01816    0.00669    0.00599
 28 Pd    0.00519   -0.00617    0.01577
 29 Pd   -0.00901   -0.00556   -0.02041
 30 Pd   -0.00855   -0.00490    0.02432
 31 Pd    0.01695   -0.00398   -0.00736
 32 Au    0.00382   -0.00312    0.01623
 33 Pd   -0.00862   -0.00608   -0.02130
 34 Pd   -0.02169   -0.00655    0.01250
 35 Pd   -0.01752    0.02472    0.00017
 36 Pd   -0.02329   -0.01155    0.00939
 37 Pd    0.00265   -0.01430    0.01245
 38 Pd    0.01128   -0.01038    0.01187
 39 Pd    0.01236   -0.01609    0.00677
 40 Pd    0.00191   -0.00841   -0.00951
 41 Pd   -0.00794   -0.00083   -0.01738
 42 Pd   -0.01132    0.01454    0.00595
 43 Pd    0.01887    0.00997   -0.00337
 44 Pd   -0.00117    0.01547   -0.00481
 45 Pd   -0.01747   -0.00278    0.00259
 46 Pd   -0.01523   -0.00806    0.02381
 47 Pd   -0.02929    0.01212   -0.00300
 48 Au    0.00349    0.00335    0.00433
 49 Pd    0.00267    0.02919   -0.01025
 50 Au    0.01119    0.00806   -0.01662
 51 Pd    0.00240   -0.00110    0.01102
 52 Pd    0.02011    0.00161   -0.00668
 53 Pd    0.01355    0.02030    0.00431
 54 Pd   -0.03179   -0.01249    0.00860
 55 Pd    0.00590    0.00821   -0.01558
 56 Pd    0.00121   -0.01026   -0.02263
 57 Au    0.01031   -0.00000   -0.01432
 58 Pd   -0.01310   -0.01019   -0.00801
 59 Pd   -0.00917   -0.00433    0.00057
 60 Pd    0.00712   -0.00360    0.02403
 61 Au    0.00621    0.00363    0.01149
 62 Pd    0.02825    0.00766    0.00227

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    43.173    43.173   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    223.947   223.947   1.1% |
Hamiltonian:                                27.096     0.126   0.0% |
 Atomic:                                     3.878     2.707   0.0% |
  XC Correction:                             1.171     1.171   0.0% |
 Calculate atomic Hamiltonians:             17.572    17.572   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.065     0.065   0.0% |
 XC 3D grid:                                 5.450     5.450   0.0% |
LCAO initialization:                       264.687     0.398   0.0% |
 LCAO eigensolver:                          10.268     0.004   0.0% |
  Calculate projections:                     0.173     0.173   0.0% |
  DenseAtomicCorrection:                     0.106     0.106   0.0% |
  Distribute overlap matrix:                 0.024     0.024   0.0% |
  Orbital Layouts:                           1.859     1.859   0.0% |
  Potential matrix:                          7.987     7.987   0.0% |
  Sum over cells:                            0.114     0.114   0.0% |
 LCAO to grid:                             251.836   251.836   1.2% |
 Set positions (LCAO WFS):                   2.185     0.512   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.247     1.247   0.0% |
  ST tci:                                    0.345     0.345   0.0% |
  mktci:                                     0.077     0.077   0.0% |
PWDescriptor:                                1.218     1.218   0.0% |
Redistribute:                                0.067     0.067   0.0% |
SCF-cycle:                               19783.056   790.287   3.9% |-|
 Davidson:                               16999.509  3414.957  16.7% |------|
  Apply H:                                1394.365  1363.173   6.7% |--|
   HMM T:                                   31.192    31.192   0.2% |
  Subspace diag:                          2698.133     0.045   0.0% |
   calc_h_matrix:                         1887.978   526.966   2.6% ||
    Apply H:                              1361.012  1329.021   6.5% |--|
     HMM T:                                 31.991    31.991   0.2% |
   diagonalize:                             56.923    56.923   0.3% |
   rotate_psi:                             753.187   753.187   3.7% ||
  calc. matrices:                         6017.599  3249.367  15.9% |-----|
   Apply H:                               2768.231  2706.437  13.3% |----|
    HMM T:                                  61.794    61.794   0.3% |
  diagonalize:                            2054.454  2054.454  10.1% |---|
  rotate_psi:                             1420.000  1420.000   7.0% |--|
 Density:                                 1273.856     0.009   0.0% |
  Atomic density matrices:                   3.897     3.897   0.0% |
  Mix:                                     516.679   516.679   2.5% ||
  Multipole moments:                         0.161     0.161   0.0% |
  Pseudo density:                          753.109   753.100   3.7% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              660.157     2.908   0.0% |
  Atomic:                                  115.169    85.065   0.4% |
   XC Correction:                           30.104    30.104   0.1% |
  Calculate atomic Hamiltonians:           412.730   412.730   2.0% ||
  Communicate:                               0.334     0.334   0.0% |
  Poisson:                                   1.553     1.553   0.0% |
  XC 3D grid:                              127.463   127.463   0.6% |
 Orthonormalize:                            59.247     0.003   0.0% |
  calc_s_matrix:                            10.576    10.576   0.1% |
  inverse-cholesky:                          1.531     1.531   0.0% |
  projections:                              31.844    31.844   0.2% |
  rotate_psi_s:                             15.293    15.293   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      81.376    81.376   0.4% |
-------------------------------------------------------------------
Total:                                             20424.622 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 17:57:49 2023
