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

User:   lacmarco@node040.cluster
Date:   Mon Mar 27 13:54:48 2023
Arch:   x86_64
Pid:    95227
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: -14094373.452967

Spin-paired calculation

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

Symmetries present (total): 1

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

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

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 54566, 54666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 54*54*125 grid
  Fine grid: 108*108*250 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.28 MiB
  Calculator: 1152.42 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: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 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: 64
Number of atomic orbitals: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     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 Au     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 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 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 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 14:02:52  -239.498808
iter:   2 14:05:42  -223.445076  -1.32  -1.20
iter:   3 14:08:31  -237.777631  -1.28  -1.26
iter:   4 14:11:21  -209.494898  -1.11  -1.25
iter:   5 14:14:11  -201.085197  -0.78  -1.41
iter:   6 14:17:02  -192.809796  -1.92  -1.73
iter:   7 14:19:55  -188.100131  -2.06  -1.79
iter:   8 14:22:46  -186.628832  -2.33  -1.85
iter:   9 14:25:35  -187.041090  -1.98  -1.93
iter:  10 14:28:25  -186.182493  -2.68  -2.04
iter:  11 14:31:15  -185.399597  -3.13  -2.04
iter:  12 14:34:05  -185.262169  -3.29  -2.16
iter:  13 14:36:52  -185.080343c -3.12  -2.26
iter:  14 14:39:41  -185.017094c -3.40  -2.45
iter:  15 14:42:29  -185.005350c -3.69  -2.53
iter:  16 14:45:18  -185.308210c -3.55  -2.58
iter:  17 14:48:09  -184.897585c -3.64  -2.46
iter:  18 14:51:01  -184.878829c -3.75  -2.80
iter:  19 14:53:52  -184.865871c -4.39  -2.99
iter:  20 14:56:41  -184.862220c -4.87  -3.10
iter:  21 14:59:30  -184.860996c -4.98  -3.19
iter:  22 15:03:14  -184.888057c -4.53  -3.22
iter:  23 15:06:04  -184.858742c -4.92  -3.06
iter:  24 15:09:12  -184.858402c -5.58  -3.38
iter:  25 15:12:08  -184.858135c -5.70  -3.46
iter:  26 15:15:04  -184.859375c -5.68  -3.57
iter:  27 15:17:57  -184.858368c -5.99  -3.64
iter:  28 15:20:49  -184.859225c -5.99  -3.76
iter:  29 15:23:42  -184.858308c -5.92  -3.78
iter:  30 15:26:35  -184.858250c -6.05  -3.72
iter:  31 15:29:33  -184.858203c -6.36  -4.07c
iter:  32 15:32:31  -184.858294c -6.85  -4.17c
iter:  33 15:35:28  -184.858029c -7.15  -4.22c
iter:  34 15:38:25  -184.858103c -7.12  -4.27c
iter:  35 15:41:26  -184.857816c -6.99  -4.37c
iter:  36 15:44:24  -184.858025c -7.47c -4.35c

Converged after 36 iterations.

Dipole moment: (-31.834755, -1.392158, 0.021886) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -306.929818
Potential:      +38.901287
External:        +0.000000
XC:             +89.154108
Entropy (-ST):   -3.475912
Local:           -4.245646
--------------------------
Free energy:   -186.595981
Extrapolated:  -184.858025

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44281    1.44975
  0   476     -0.42680    1.38365
  0   477     -0.40800    1.30077
  0   478     -0.38840    1.20919

  1   475     -0.37560    1.14730
  1   476     -0.36887    1.11420
  1   477     -0.35974    1.06896
  1   478     -0.34629    1.00179


Fermi level: -0.34593

No gap

Forces in eV/Ang:
  0 Pd   -0.10949    0.11312   -0.00405
  1 Pd   -0.06891   -0.06164   -0.10699
  2 Au    0.11688    0.30880   -0.62909
  3 Pd    0.17465   -0.02782   -0.08482
  4 Pd    0.13371    0.13605    0.08507
  5 Pd    0.19697    0.01901    0.05611
  6 Au    0.14363   -0.21408    0.02859
  7 Pd   -0.24892   -0.01637   -0.03950
  8 Au    0.22845   -0.10908    0.22536
  9 Pd    0.09650    0.12199   -0.02395
 10 Pd    0.08547    0.02445    0.09409
 11 Pd    0.01781   -0.19055   -0.17311
 12 Pd    0.13714   -0.10448    0.02969
 13 Pd    0.00438    0.00228   -0.06359
 14 Au   -0.01447   -0.02132    0.42302
 15 Pd   -0.00415   -0.06702    0.04594
 16 Au    0.02492   -0.09958   -0.79758
 17 Au   -0.08458    0.18485   -0.48171
 18 Pd    0.13884   -0.22974    0.02154
 19 Au   -0.02244   -0.24902   -0.62530
 20 Au    0.17491    0.02153    0.24278
 21 Pd   -0.14334   -0.34802    0.09125
 22 Pd   -0.21983    0.10209    0.33351
 23 Pd    0.35803    0.08153    0.40305
 24 Pd   -0.19180    0.10767   -0.18197
 25 Pd   -0.16132   -0.10897    0.10280
 26 Au    0.02660   -0.11061    0.18913
 27 Pd    0.23092    0.02988    0.13189
 28 Pd   -0.09903   -0.00284   -0.08814
 29 Pd    0.06220    0.05152    0.02150
 30 Pd    0.01745   -0.09709    0.03211
 31 Pd   -0.01200    0.17612    0.04713
 32 Pd    0.09580   -0.05119   -0.03885
 33 Pd   -0.15663    0.10022   -0.01879
 34 Pd   -0.07059   -0.05926   -0.04057
 35 Au    0.05044    0.01851   -0.40783
 36 Pd   -0.21222   -0.00562    0.05188
 37 Pd    0.10422   -0.14134    0.08985
 38 Pd   -0.03855    0.20082    0.16287
 39 Au   -0.04143   -0.01790    0.03263
 40 Pd   -0.09297    0.17704   -0.06343
 41 Pd   -0.02542   -0.01409   -0.04749
 42 Au   -0.21832    0.00120    0.00442
 43 Pd   -0.08544    0.26498    0.26577
 44 Pd   -0.15299    0.02570   -0.10327
 45 Pd   -0.00959    0.09192    0.16104
 46 Pd    0.02312    0.01893   -0.08525
 47 Pd   -0.00043    0.17875    0.04921
 48 Pd    0.00240   -0.01800    0.08034
 49 Pd    0.26700   -0.15111   -0.07727
 50 Pd   -0.14819    0.09801   -0.07761
 51 Pd   -0.19884    0.18212   -0.08492
 52 Pd    0.06097    0.09244    0.25587
 53 Au   -0.30702    0.29412    0.25941
 54 Pd    0.05375   -0.00633    0.06499
 55 Pd    0.00576   -0.19755   -0.04542
 56 Pd    0.11657    0.04021    0.11288
 57 Pd   -0.13122   -0.13176   -0.03236
 58 Pd    0.03792    0.05902    0.07555
 59 Pd    0.04990   -0.22380   -0.17260
 60 Pd    0.10702   -0.10575    0.07240
 61 Pd    0.02030    0.01379   -0.06436
 62 Au   -0.02314   -0.00942    0.42059
 63 Pd   -0.08466   -0.14759   -0.09913

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691323    0.011312    9.999595    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114145    2.451208    9.989301    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.551489    0.030880    9.937091    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.976030    2.454590    9.991518    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390700    3.290101   12.325339    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978262    0.821025   12.322444    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.554164    3.255089   12.319691    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.096144    0.817487   12.312883    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.562645    1.627340   14.656201    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.968215    4.107819   14.631270    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385877    1.640693   14.643074    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797875    4.076565   14.616354    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.228572    4.904296   16.953466    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796532    2.457600   16.944138    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.375882    4.912612   16.992800    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958150    2.450670   16.955092    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.542292    4.904786    9.920242    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.950107    7.390601    9.951829    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.391214    4.891770   10.002154    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.793850    7.347214    9.937470    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.232349    8.193393   12.341111    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.781760    5.699066   12.325957    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.355346    8.201449   12.350184    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.994368    5.742021   12.357138    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.358149    6.563760   14.615468    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.779962    8.999467   14.643945    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.217518    6.541931   14.652578    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.656714    9.013352   14.646854    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.367427   -0.000284   16.941683    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639842    7.377268   16.952647    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.541545   -0.009709   16.953708    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794894    7.389728   16.955211    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.386910   -0.005119    9.996115    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.780431    2.467394    9.998121    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.857684   -0.005926    9.995943    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.288551    2.459223    9.959217    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.681050    3.275934   12.322021    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.293929    0.804990   12.325818    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.211003    3.296578   12.333120    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.791951    0.817334   12.320096    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.205561    1.655952   14.627323    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.631080    4.094211   14.628916    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.680440    1.638368   14.634107    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112493    4.122118   14.660242    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.524502    4.917314   16.940171    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.120077    2.466564   16.966601    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704584    4.916637   16.941973    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283464    2.475247   16.955418    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215098    4.912944   10.008034    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.660322    7.357005    9.992273    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.687453    4.924545    9.992239    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.101152    7.390328    9.991508    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.545898    8.200484   12.342420    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.090334    5.763280   12.342773    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057762    8.190608   12.323332    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634199    5.714113   12.312291    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.064044    6.557013   14.644953    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458030    8.997189   14.630429    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.543592    6.558894   14.641220    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.963555    8.987984   14.616405    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.712974   -0.010575   16.957737    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960595    7.373495   16.944062    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.862429   -0.000942   16.992556    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.112570    7.357357   16.940585    ( 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 15:49:38  -194.204996  -1.61
iter:   2 15:52:42  -223.515679  -1.38  -1.86
iter:   3 15:55:43  -188.102373  -2.02  -1.57
iter:   4 15:58:42  -185.635004  -2.51  -2.16
iter:   5 16:01:40  -185.334798  -3.18  -2.45
iter:   6 16:04:40  -185.295366c -3.25  -2.58
iter:   7 16:07:39  -185.255389c -3.73  -2.61
iter:   8 16:10:39  -185.169189c -3.61  -2.66
iter:   9 16:13:38  -185.142747c -4.03  -2.87
iter:  10 16:16:38  -185.138909c -4.54  -3.04
iter:  11 16:19:38  -185.134865c -5.04  -3.11
iter:  12 16:22:37  -185.133821c -4.96  -3.18
iter:  13 16:25:36  -185.132052c -4.70  -3.25
iter:  14 16:28:36  -185.133473c -5.21  -3.28
iter:  15 16:31:37  -185.129747c -5.33  -3.37
iter:  16 16:34:38  -185.128888c -5.71  -3.44
iter:  17 16:37:44  -185.128450c -5.73  -3.56
iter:  18 16:40:48  -185.128352c -5.87  -3.61
iter:  19 16:43:47  -185.127942c -6.12  -3.74
iter:  20 16:46:41  -185.128828c -6.09  -3.73
iter:  21 16:49:40  -185.127987c -6.13  -3.77
iter:  22 16:52:40  -185.128418c -6.15  -3.87
iter:  23 16:55:41  -185.128078c -6.35  -3.96
iter:  24 16:58:40  -185.128313c -6.69  -4.09c
iter:  25 17:01:40  -185.128134c -7.07  -4.12c
iter:  26 17:04:43  -185.128400c -7.17  -4.19c
iter:  27 17:07:44  -185.128154c -6.99  -4.17c
iter:  28 17:10:44  -185.128385c -7.11  -4.26c
iter:  29 17:13:42  -185.128280c -7.40c -4.34c

Converged after 29 iterations.

Dipole moment: (-33.035800, -2.863686, 0.036259) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -324.397379
Potential:      +53.851614
External:        +0.000000
XC:             +91.394143
Entropy (-ST):   -3.478607
Local:           -4.237355
--------------------------
Free energy:   -186.867584
Extrapolated:  -185.128280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44542    1.43186
  0   476     -0.43295    1.37980
  0   477     -0.41455    1.29847
  0   478     -0.39422    1.20331

  1   475     -0.38189    1.14353
  1   476     -0.37841    1.12648
  1   477     -0.37151    1.09239
  1   478     -0.35385    1.00434


Fermi level: -0.35298

No gap

Forces in eV/Ang:
  0 Pd   -0.00785   -0.02620    0.00896
  1 Pd   -0.02466    0.05196   -0.03169
  2 Au    0.02980   -0.03288   -0.23965
  3 Pd    0.09947    0.01208   -0.04434
  4 Pd    0.01796   -0.04288    0.03444
  5 Pd    0.02744   -0.03317   -0.03588
  6 Au   -0.06858    0.13565   -0.06927
  7 Pd    0.02167   -0.05462   -0.02676
  8 Au   -0.06972   -0.01498    0.05885
  9 Pd    0.05190    0.03453    0.09851
 10 Pd    0.06975    0.02768    0.04658
 11 Pd   -0.05965    0.01342    0.10781
 12 Pd    0.03482   -0.04287    0.02498
 13 Pd    0.00835    0.00836   -0.02151
 14 Au    0.03439    0.02435    0.16578
 15 Pd    0.00459    0.00964    0.07193
 16 Au   -0.02000    0.03011   -0.20597
 17 Au   -0.05682   -0.02317   -0.15973
 18 Pd   -0.02237   -0.06162    0.01903
 19 Au    0.05685    0.02079   -0.14092
 20 Au   -0.07288   -0.00645   -0.16541
 21 Pd    0.03648    0.08656   -0.01338
 22 Pd    0.07704   -0.05242   -0.15613
 23 Pd   -0.09281    0.02551   -0.11674
 24 Pd    0.04973   -0.06608    0.13394
 25 Pd    0.00252   -0.00236    0.05314
 26 Au   -0.02605   -0.05986    0.07205
 27 Pd    0.06703   -0.03731    0.06446
 28 Pd   -0.00977   -0.00486   -0.01080
 29 Pd    0.03021    0.00857    0.05894
 30 Pd   -0.00839   -0.05858    0.06834
 31 Pd   -0.01807    0.01615    0.03954
 32 Pd    0.03656   -0.01908   -0.03370
 33 Pd   -0.00832    0.01428    0.02439
 34 Pd   -0.05308    0.02884    0.01727
 35 Au   -0.07255    0.00437   -0.17716
 36 Pd   -0.02066    0.00320   -0.03438
 37 Pd   -0.08809    0.04600   -0.05795
 38 Pd    0.04829   -0.06179   -0.07399
 39 Au    0.07431    0.05523   -0.01770
 40 Pd   -0.03439   -0.06897    0.04215
 41 Pd   -0.00091    0.03295    0.00710
 42 Au    0.03285    0.00518    0.11506
 43 Pd    0.01564   -0.01656    0.02332
 44 Pd   -0.02369    0.01036   -0.02248
 45 Pd   -0.02312    0.01000    0.07098
 46 Pd   -0.04473    0.01653    0.02008
 47 Pd    0.01004    0.05438    0.03823
 48 Pd    0.00716   -0.03997    0.04092
 49 Pd    0.02270    0.00406    0.01074
 50 Pd    0.01823    0.02764   -0.02933
 51 Pd   -0.01947    0.03001   -0.00784
 52 Pd    0.02046   -0.02361   -0.01055
 53 Au    0.17477   -0.09376   -0.13571
 54 Pd   -0.02054    0.03702    0.01087
 55 Pd   -0.10072   -0.00904    0.02711
 56 Pd   -0.06701    0.03674    0.09357
 57 Pd    0.05411    0.01571    0.09178
 58 Pd    0.00962    0.02264    0.05297
 59 Pd   -0.12747    0.03093    0.14477
 60 Pd    0.01399    0.00161    0.03407
 61 Pd    0.00809    0.00350   -0.03537
 62 Au    0.01185   -0.00299    0.13128
 63 Pd   -0.02482   -0.04035   -0.02241

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688861    0.010237   10.000480    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110515    2.455769    9.984361    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.556376    0.032019    9.902427    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.989128    2.455450    9.985576    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.394590    3.287608   12.330241    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.984095    0.817809   12.319496    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.549073    3.266203   12.312812    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.094716    0.811482   12.309471    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.558699    1.624132   14.665771    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.975128    4.113282   14.641303    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.394509    1.643978   14.649391    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.791849    4.075138   14.625143    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.234291    4.898215   16.956544    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.797478    2.458516   16.940921    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.379294    4.914862   17.016597    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958573    2.450687   16.963364    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.540554    4.906476    9.886617    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.942852    7.390916    9.927794    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.390926    4.881843   10.004483    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.799512    7.345692    9.913277    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.227272    8.193034   12.327286    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.783469    5.703003   12.325907    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.360192    8.197443   12.338693    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.989921    5.745929   12.350839    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.360533    6.558397   14.626881    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.777821    8.997592   14.651084    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.215167    6.533967   14.663000    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.667230    9.009862   14.655620    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.364919   -0.000839   16.939229    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643957    7.378940   16.959185    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540921   -0.017336   16.961395    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.792809    7.394059   16.960085    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.392196   -0.007896    9.991981    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.777217    2.470395   10.000412    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.851032   -0.003768    9.997159    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.281651    2.459961    9.934446    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.675704    3.276188   12.319168    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.286193    0.807733   12.321046    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215521    3.293056   12.327746    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.799170    0.822892   12.318716    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.200547    1.651319   14.630822    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.630605    4.097476   14.628956    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.680646    1.638932   14.646309    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112867    4.124325   14.666667    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.519720    4.918790   16.936259    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.117495    2.468990   16.976491    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.700211    4.918663   16.942819    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.284516    2.483650   16.960185    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215889    4.908460   10.013548    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.666701    7.355179    9.992252    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.687164    4.928922    9.987988    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.096132    7.396211    9.989414    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.548965    8.199373   12.345124    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.104188    5.757780   12.332330    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.056397    8.194418   12.325448    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623661    5.710212   12.314473    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.058716    6.561489   14.656507    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.461779    8.996879   14.639627    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545173    6.562163   14.647934    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950855    8.987907   14.629099    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.716046   -0.011983   16.962411    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.961752    7.374070   16.939370    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.863333   -0.001398   17.012679    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.108688    7.350899   16.936743    ( 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 17:18:01  -187.533992  -2.35
iter:   2 17:21:02  -199.007174  -1.96  -2.14
iter:   3 17:24:03  -185.872798  -2.42  -1.80
iter:   4 17:27:04  -185.242780  -3.10  -2.48
iter:   5 17:30:06  -185.208940  -3.84  -2.88
iter:   6 17:33:04  -185.196025c -4.23  -3.00
iter:   7 17:36:05  -185.189162c -4.86  -3.13
iter:   8 17:39:06  -185.188603c -4.70  -3.25
iter:   9 17:42:05  -185.184621c -5.05  -3.32
iter:  10 17:45:04  -185.185220c -5.67  -3.50
iter:  11 17:48:05  -185.184186c -5.83  -3.52
iter:  12 17:51:07  -185.183327c -5.43  -3.64
iter:  13 17:54:07  -185.183454c -5.91  -3.83
iter:  14 17:57:08  -185.183365c -6.41  -3.95
iter:  15 18:00:09  -185.183045c -6.49  -4.03c
iter:  16 18:03:11  -185.183396c -6.29  -3.92
iter:  17 18:06:13  -185.182819c -6.53  -4.09c
iter:  18 18:09:14  -185.182789c -6.95  -4.20c
iter:  19 18:12:15  -185.182852c -7.18  -4.34c
iter:  20 18:15:19  -185.182892c -7.09  -4.48c
iter:  21 18:18:21  -185.182838c -7.62c -4.63c

Converged after 21 iterations.

Dipole moment: (-32.932964, -2.383994, 0.043563) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -329.209697
Potential:      +57.704044
External:        +0.000000
XC:             +92.373704
Entropy (-ST):   -3.477774
Local:           -4.312001
--------------------------
Free energy:   -186.921725
Extrapolated:  -185.182838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45206    1.43848
  0   476     -0.43951    1.38643
  0   477     -0.41947    1.29810
  0   478     -0.39774    1.19617

  1   475     -0.38681    1.14315
  1   476     -0.38290    1.12391
  1   477     -0.37605    1.09008
  1   478     -0.35750    0.99758


Fermi level: -0.35799

No gap

Forces in eV/Ang:
  0 Pd    0.01117   -0.02803   -0.00327
  1 Pd    0.00209    0.02620   -0.00428
  2 Au    0.00677   -0.01778   -0.11866
  3 Pd   -0.00046    0.00278   -0.00870
  4 Pd   -0.04336   -0.01004    0.04587
  5 Pd   -0.07126    0.00652   -0.02567
  6 Au   -0.00522    0.02368   -0.02847
  7 Pd    0.07183    0.00118   -0.01541
  8 Au   -0.01093    0.02396   -0.04100
  9 Pd   -0.00847   -0.01680    0.04403
 10 Pd   -0.03358   -0.00443    0.00011
 11 Pd   -0.01188    0.03720    0.07245
 12 Pd   -0.01035   -0.00517    0.05450
 13 Pd    0.01337   -0.00206    0.03139
 14 Au    0.02136    0.01423    0.12888
 15 Pd   -0.00665    0.01503    0.05449
 16 Au   -0.00742    0.01355   -0.12560
 17 Au   -0.00574   -0.03342   -0.08465
 18 Pd   -0.03329    0.03404    0.01607
 19 Au    0.01221    0.01440   -0.08432
 20 Au   -0.04065    0.01780   -0.07899
 21 Pd    0.00252    0.08791   -0.01169
 22 Pd    0.02835   -0.05099   -0.10807
 23 Pd   -0.05698    0.00622   -0.13168
 24 Pd    0.04009   -0.03123    0.05506
 25 Pd    0.02064   -0.01821   -0.03339
 26 Au   -0.03161    0.04789   -0.00360
 27 Pd   -0.05532   -0.01856   -0.03922
 28 Pd    0.02216    0.01234    0.04047
 29 Pd   -0.01915   -0.00569    0.08685
 30 Pd   -0.00537   -0.01599    0.06422
 31 Pd    0.00605   -0.02732    0.06023
 32 Pd    0.00333    0.00432   -0.02638
 33 Pd    0.02188   -0.01220   -0.01571
 34 Pd   -0.01399    0.01846   -0.00961
 35 Au   -0.02544   -0.00993   -0.11157
 36 Pd    0.01528   -0.02411   -0.03682
 37 Pd    0.00359    0.03757   -0.01363
 38 Pd    0.02479   -0.04922   -0.02867
 39 Au    0.00943   -0.01125    0.01300
 40 Pd    0.03586   -0.04611    0.06025
 41 Pd   -0.00327   -0.02443   -0.00902
 42 Au    0.01269   -0.00957    0.00962
 43 Pd    0.02173   -0.04121   -0.06226
 44 Pd    0.02119   -0.00723    0.02558
 45 Pd   -0.00192   -0.00589    0.06360
 46 Pd   -0.03114   -0.00194    0.05723
 47 Pd   -0.00154   -0.00788    0.03664
 48 Pd   -0.00372   -0.00319   -0.00127
 49 Pd   -0.02983    0.02042    0.00361
 50 Pd    0.02853    0.00328   -0.00950
 51 Pd    0.02185   -0.01126   -0.00450
 52 Pd    0.01885   -0.02500   -0.04883
 53 Au    0.03761   -0.03223   -0.06559
 54 Pd    0.00719   -0.02134    0.03027
 55 Pd    0.01506    0.05128    0.04295
 56 Pd   -0.01553   -0.01897   -0.06812
 57 Pd    0.05618    0.03970    0.04414
 58 Pd   -0.01428   -0.02141   -0.03154
 59 Pd   -0.02313    0.06256    0.05265
 60 Pd   -0.01310    0.02634    0.05009
 61 Pd   -0.00097   -0.00310    0.03071
 62 Au    0.00494    0.01456    0.10251
 63 Pd    0.00998    0.00945    0.04589

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688461    0.006480   10.000355    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108555    2.461304    9.980494    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.560684    0.032564    9.862903    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.996625    2.456023    9.980772    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390971    3.286134   12.340215    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977689    0.817488   12.314735    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.547203    3.273029   12.305573    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.102776    0.808753   12.305213    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.557236    1.625335   14.665933    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.977873    4.114318   14.652400    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.394134    1.645032   14.653144    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787427    4.078453   14.638668    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.236559    4.893710   16.966500    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799984    2.458645   16.943648    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.383981    4.917872   17.050856    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957720    2.452386   16.975855    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.538846    4.908436    9.845033    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.937895    7.387613    9.899627    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.386960    4.880420   10.008185    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.803775    7.344984    9.883822    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.220301    8.195762   12.311063    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.783375    5.715103   12.324912    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.364792    8.188754   12.319926    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.982373    5.749391   12.331487    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.366030    6.552133   14.638894    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.778550    8.993002   14.650203    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.209518    6.536602   14.668916    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.665701    9.005700   14.654860    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.366258    0.000756   16.943471    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643490    7.379298   16.975576    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539972   -0.024131   16.974971    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.792664    7.393454   16.971893    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.395979   -0.008968    9.985729    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.777682    2.470806    9.998915    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.845223   -0.000494    9.995900    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.275055    2.458955    9.902501    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.673695    3.272593   12.312719    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284097    0.813456   12.317571    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.221027    3.285728   12.322353    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.803560    0.823583   12.320343    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.202867    1.643742   14.641027    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.629664    4.095144   14.627185    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.680745    1.637750   14.653426    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115588    4.121415   14.662507    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.519391    4.918598   16.937435    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.115930    2.470022   16.992124    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693671    4.919468   16.951151    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.284763    2.487895   16.968379    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215710    4.905753   10.016601    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.667458    7.356109    9.992110    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.690059    4.932299    9.983903    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.095389    7.398813    9.987020    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.553778    8.195878   12.341207    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.113571    5.752943   12.319845    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057336    8.192875   12.331592    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.621149    5.714465   12.321601    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054931    6.561021   14.652471    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470883    9.001608   14.650280    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.544065    6.560934   14.646898    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.941936    8.995403   14.641420    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.716414   -0.009562   16.972811    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.962315    7.373986   16.941309    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864296    0.000521   17.041219    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.107672    7.348062   16.941072    ( 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 18:22:48  -186.752785  -2.35
iter:   2 18:25:49  -189.215348  -2.24  -2.19
iter:   3 18:28:49  -186.510087  -2.58  -2.06
iter:   4 18:31:46  -185.266755  -3.56  -2.30
iter:   5 18:34:46  -185.241748  -4.21  -2.94
iter:   6 18:37:46  -185.235442c -4.26  -3.03
iter:   7 18:40:48  -185.226692c -4.61  -3.09
iter:   8 18:43:50  -185.221373c -4.67  -3.25
iter:   9 18:46:50  -185.221219c -5.39  -3.43
iter:  10 18:49:51  -185.221403c -5.57  -3.48
iter:  11 18:52:41  -185.221946c -5.53  -3.45
iter:  12 18:55:25  -185.219766c -5.65  -3.55
iter:  13 18:58:11  -185.219441c -5.90  -3.78
iter:  14 19:00:57  -185.219499c -6.29  -3.84
iter:  15 19:03:44  -185.219246c -6.45  -3.96
iter:  16 19:06:30  -185.218968c -6.42  -4.01c
iter:  17 19:09:17  -185.219277c -6.49  -3.93
iter:  18 19:12:04  -185.218839c -6.74  -4.10c
iter:  19 19:14:52  -185.218857c -7.05  -4.23c
iter:  20 19:17:39  -185.218965c -6.71  -4.35c
iter:  21 19:20:25  -185.218957c -7.33  -4.55c
iter:  22 19:23:10  -185.218910c -7.68c -4.65c

Converged after 22 iterations.

Dipole moment: (-33.600449, -2.186914, 0.046611) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -337.984001
Potential:      +64.965426
External:        +0.000000
XC:             +93.857357
Entropy (-ST):   -3.469758
Local:           -4.322813
--------------------------
Free energy:   -186.953789
Extrapolated:  -185.218910

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46007    1.44799
  0   476     -0.44752    1.39647
  0   477     -0.42505    1.29780
  0   478     -0.40226    1.19077

  1   475     -0.39131    1.13753
  1   476     -0.38710    1.11682
  1   477     -0.38063    1.08478
  1   478     -0.36149    0.98931


Fermi level: -0.36363

No gap

Forces in eV/Ang:
  0 Pd    0.01304   -0.00054   -0.01778
  1 Pd    0.00706   -0.01209   -0.00838
  2 Au   -0.01124    0.00618   -0.02627
  3 Pd   -0.04611    0.00031    0.00868
  4 Pd   -0.00362    0.02337    0.02192
  5 Pd   -0.03378   -0.00322   -0.04504
  6 Au    0.02843   -0.00551   -0.03313
  7 Pd    0.02139    0.01919   -0.02768
  8 Au    0.00288    0.00420    0.01854
  9 Pd   -0.01554    0.00546    0.01350
 10 Pd   -0.04774   -0.02848   -0.00372
 11 Pd    0.03074    0.01478    0.01716
 12 Pd   -0.01929    0.02519    0.03313
 13 Pd   -0.00471   -0.00193    0.05501
 14 Au   -0.00563   -0.00948    0.05914
 15 Pd   -0.00867    0.00081    0.01906
 16 Au   -0.00666   -0.01879   -0.05415
 17 Au    0.02108    0.00294   -0.04325
 18 Pd   -0.00595    0.04425    0.00582
 19 Au   -0.01488    0.00344   -0.04409
 20 Au    0.00929    0.01985   -0.04181
 21 Pd   -0.00897   -0.01002   -0.00299
 22 Pd   -0.03906    0.00158   -0.00933
 23 Pd    0.00609   -0.01806   -0.03453
 24 Pd   -0.04843    0.00887   -0.02156
 25 Pd   -0.01712    0.00775   -0.02564
 26 Au    0.02364    0.03705    0.00641
 27 Pd   -0.05201    0.00659   -0.01483
 28 Pd    0.00839    0.00554    0.02766
 29 Pd   -0.01589   -0.01246    0.02207
 30 Pd    0.00360    0.02614   -0.00255
 31 Pd    0.01167   -0.01991    0.05023
 32 Pd   -0.02281    0.01043    0.01686
 33 Pd    0.00930   -0.00748    0.00415
 34 Pd    0.02721   -0.00826   -0.01192
 35 Au    0.02896   -0.00685   -0.02760
 36 Pd    0.00981   -0.02160   -0.04679
 37 Pd    0.06380   -0.00932   -0.00593
 38 Pd   -0.02796    0.01285    0.01269
 39 Au   -0.05673   -0.03564    0.02973
 40 Pd    0.01471    0.01453    0.03989
 41 Pd   -0.01445   -0.01750    0.01115
 42 Au    0.03930   -0.01071   -0.02321
 43 Pd   -0.01368   -0.02309   -0.02343
 44 Pd    0.01738   -0.00915    0.02559
 45 Pd    0.01246   -0.00710    0.00620
 46 Pd    0.00827   -0.00168    0.00159
 47 Pd    0.00373   -0.02890    0.02705
 48 Pd    0.00258    0.01960    0.00382
 49 Pd   -0.02508    0.01515    0.00212
 50 Pd   -0.00534   -0.01521    0.00397
 51 Pd    0.01861   -0.01534   -0.00694
 52 Pd    0.02072    0.01303   -0.03522
 53 Au   -0.03758   -0.00525   -0.02956
 54 Pd    0.02083    0.00071    0.00552
 55 Pd    0.04096    0.02310    0.00600
 56 Pd    0.01825   -0.02851   -0.02043
 57 Pd    0.00039    0.01077    0.02119
 58 Pd   -0.00033   -0.02034   -0.04903
 59 Pd    0.06689   -0.00574   -0.02522
 60 Pd   -0.00734    0.01491    0.02840
 61 Pd   -0.00882   -0.00349    0.03698
 62 Au    0.00262    0.00462    0.06401
 63 Pd    0.00359    0.01804    0.02312

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689555    0.005342    9.998249    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108273    2.461948    9.977562    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.561160    0.033549    9.843962    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.995114    2.456393    9.979603    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390599    3.288190   12.346118    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.973286    0.816255   12.307268    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.549227    3.276382   12.298251    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.106964    0.809299   12.300031    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.556267    1.625440   14.670429    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.977963    4.116419   14.658695    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.389857    1.642321   14.654820    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789094    4.080804   14.645722    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.235771    4.894708   16.973455    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800096    2.458632   16.950571    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.384993    4.917788   17.070585    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.956534    2.452875   16.982698    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.537229    4.906859    9.822428    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.937989    7.387292    9.883145    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.385251    4.883675   10.010203    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.804036    7.345080    9.867022    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.218823    8.198769   12.299090    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.782681    5.717355   12.324262    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.361935    8.186229   12.312110    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.980405    5.748614   12.321468    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.361562    6.550717   14.641272    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.776094    8.992712   14.648314    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.210868    6.540126   14.673223    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.660991    9.004890   14.654745    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.367087    0.001662   16.947367    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.642264    7.378122   16.983202    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540090   -0.023833   16.979122    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.793662    7.391666   16.981824    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.394965   -0.008452    9.985713    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.778322    2.470559    9.999689    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.846066   -0.000368    9.994418    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.275836    2.458031    9.887061    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.673446    3.269153   12.304713    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.290040    0.814121   12.314955    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.219598    3.284981   12.321567    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.798830    0.820428   12.324159    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204123    1.642918   14.649055    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.627521    4.093185   14.628303    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.686002    1.636263   14.654681    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114511    4.118213   14.659984    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.520549    4.917708   16.940123    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.116630    2.469820   16.998245    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.692401    4.919871   16.953272    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.285536    2.486861   16.974576    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.216187    4.906708   10.018931    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.665697    7.357913    9.992396    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.689973    4.931971    9.982659    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.096595    7.398611    9.985212    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.558083    8.196543   12.336361    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.113997    5.749853   12.310970    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.059858    8.193541   12.333985    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623480    5.717508   12.324334    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.055222    6.558266   14.651634    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.473702    9.003948   14.657287    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.544144    6.558789   14.641885    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.945795    8.996282   14.643679    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.716188   -0.007420   16.979589    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.961547    7.373644   16.945413    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.865049    0.001401   17.059581    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.107083    7.348411   16.944087    ( 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 19:27:13  -185.750381  -2.83
iter:   2 19:30:03  -185.766412  -2.75  -2.42
iter:   3 19:32:50  -185.840044c -3.27  -2.51
iter:   4 19:35:36  -185.240784  -3.88  -2.43
iter:   5 19:38:23  -185.237170  -4.80  -3.19
iter:   6 19:41:09  -185.232364c -4.79  -3.29
iter:   7 19:43:56  -185.230767c -5.12  -3.44
iter:   8 19:46:42  -185.230282c -5.55  -3.59
iter:   9 19:49:26  -185.231158c -5.98  -3.67
iter:  10 19:52:10  -185.230221c -5.87  -3.66
iter:  11 19:54:54  -185.230255c -5.94  -3.63
iter:  12 19:57:39  -185.229875c -6.28  -3.93
iter:  13 20:00:24  -185.229823c -6.64  -4.05c
iter:  14 20:03:09  -185.229747c -6.99  -4.08c
iter:  15 20:05:53  -185.229893c -6.92  -4.15c
iter:  16 20:08:42  -185.229475c -6.90  -4.16c
iter:  17 20:11:30  -185.229652c -7.02  -4.15c
iter:  18 20:14:14  -185.229519c -7.21  -4.35c
iter:  19 20:17:00  -185.229537c -7.51c -4.45c

Converged after 19 iterations.

Dipole moment: (-33.928520, -2.479978, 0.046299) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -343.930814
Potential:      +70.008480
External:        +0.000000
XC:             +94.768036
Entropy (-ST):   -3.465769
Local:           -4.342355
--------------------------
Free energy:   -186.962422
Extrapolated:  -185.229537

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46370    1.45129
  0   476     -0.45131    1.40058
  0   477     -0.42759    1.29660
  0   478     -0.40507    1.19078

  1   475     -0.39340    1.13400
  1   476     -0.38946    1.11460
  1   477     -0.38247    1.07999
  1   478     -0.36367    0.98614


Fermi level: -0.36644

No gap

Forces in eV/Ang:
  0 Pd    0.01397    0.00149   -0.01950
  1 Pd    0.00756   -0.02085   -0.02057
  2 Au   -0.01818    0.00617    0.00412
  3 Pd   -0.02584    0.00855    0.00150
  4 Pd    0.00538    0.01129    0.01699
  5 Pd   -0.03518    0.01166   -0.00978
  6 Au    0.02746   -0.02018    0.01653
  7 Pd    0.01767    0.01597   -0.01870
  8 Au    0.02543    0.01566   -0.02500
  9 Pd   -0.00312   -0.00212    0.00521
 10 Pd   -0.03247   -0.00548    0.00724
 11 Pd    0.00678    0.01107    0.01904
 12 Pd   -0.01528    0.01764    0.01823
 13 Pd   -0.01348   -0.00158    0.03344
 14 Au   -0.01565   -0.00767   -0.01055
 15 Pd    0.00367    0.00193    0.00624
 16 Au    0.00201   -0.00837   -0.01584
 17 Au    0.01609    0.00139   -0.00207
 18 Pd    0.00288    0.02292    0.00057
 19 Au   -0.01801   -0.00036   -0.00446
 20 Au   -0.00623   -0.00533    0.01268
 21 Pd    0.00299    0.00014    0.01902
 22 Pd   -0.01772    0.00026    0.00250
 23 Pd    0.00777   -0.00797   -0.01305
 24 Pd   -0.02212    0.00494   -0.01265
 25 Pd   -0.00707   -0.02082   -0.01906
 26 Au   -0.00516    0.03286   -0.02398
 27 Pd   -0.03170    0.00427   -0.01434
 28 Pd    0.00017   -0.00481    0.01337
 29 Pd    0.00066    0.00035    0.00350
 30 Pd    0.00141    0.01470   -0.01000
 31 Pd   -0.00508   -0.00088    0.01144
 32 Pd   -0.01261    0.00950    0.01276
 33 Pd    0.00559   -0.00412    0.02258
 34 Pd    0.01968    0.00046    0.00653
 35 Au    0.01117    0.00081    0.02012
 36 Pd   -0.01257   -0.01632   -0.01613
 37 Pd    0.01690    0.00455    0.00972
 38 Pd   -0.01451   -0.00461    0.02087
 39 Au    0.00017   -0.00437    0.03020
 40 Pd    0.01411    0.00218    0.01473
 41 Pd   -0.00198   -0.02325    0.00585
 42 Au   -0.00554    0.00632   -0.02960
 43 Pd   -0.01115   -0.00257   -0.02459
 44 Pd    0.00702    0.00322    0.00947
 45 Pd    0.00594    0.00396    0.00326
 46 Pd    0.02226   -0.00557   -0.01225
 47 Pd    0.00793   -0.02246    0.00682
 48 Pd    0.00221    0.01235    0.00564
 49 Pd   -0.00759    0.00540   -0.01112
 50 Pd   -0.02215   -0.01307   -0.00947
 51 Pd    0.01272   -0.00847   -0.00892
 52 Pd    0.00675    0.01019   -0.01505
 53 Au   -0.02560    0.01387    0.01063
 54 Pd    0.01757   -0.01310    0.01604
 55 Pd    0.01975    0.00499    0.01241
 56 Pd    0.03818   -0.01172   -0.00966
 57 Pd    0.00854   -0.00868    0.02035
 58 Pd   -0.01521   -0.00297   -0.03456
 59 Pd    0.03475   -0.00785   -0.01359
 60 Pd   -0.00225   -0.00643    0.00827
 61 Pd   -0.00997   -0.00269    0.00975
 62 Au    0.00422   -0.01088    0.00293
 63 Pd    0.00916    0.01444    0.00065

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    55.413    55.413   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    252.653   252.653   1.1% |
Hamiltonian:                                32.278     0.135   0.0% |
 Atomic:                                     7.596     5.885   0.0% |
  XC Correction:                             1.711     1.711   0.0% |
 Calculate atomic Hamiltonians:             18.614    18.614   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.087     0.087   0.0% |
 XC 3D grid:                                 5.842     5.842   0.0% |
LCAO initialization:                       283.653     0.389   0.0% |
 LCAO eigensolver:                          12.166     0.005   0.0% |
  Calculate projections:                     0.163     0.163   0.0% |
  DenseAtomicCorrection:                     0.108     0.108   0.0% |
  Distribute overlap matrix:                 1.062     1.062   0.0% |
  Orbital Layouts:                           2.643     2.643   0.0% |
  Potential matrix:                          8.039     8.039   0.0% |
  Sum over cells:                            0.146     0.146   0.0% |
 LCAO to grid:                             268.698   268.698   1.2% |
 Set positions (LCAO WFS):                   2.401     0.652   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.291     1.291   0.0% |
  ST tci:                                    0.368     0.368   0.0% |
  mktci:                                     0.085     0.085   0.0% |
PWDescriptor:                                0.854     0.854   0.0% |
Redistribute:                                0.073     0.073   0.0% |
SCF-cycle:                               22272.260  1568.088   6.8% |--|
 Davidson:                               18534.888  3667.988  16.0% |-----|
  Apply H:                                1472.794  1443.706   6.3% |--|
   HMM T:                                   29.088    29.088   0.1% |
  Subspace diag:                          2914.952     0.046   0.0% |
   calc_h_matrix:                         2011.607   564.221   2.5% ||
    Apply H:                              1447.386  1417.086   6.2% |-|
     HMM T:                                 30.299    30.299   0.1% |
   diagonalize:                            118.807   118.807   0.5% |
   rotate_psi:                             784.492   784.492   3.4% ||
  calc. matrices:                         6411.075  3495.844  15.2% |-----|
   Apply H:                               2915.231  2855.532  12.4% |----|
    HMM T:                                  59.699    59.699   0.3% |
  diagonalize:                            2659.839  2659.839  11.6% |----|
  rotate_psi:                             1408.240  1408.240   6.1% |-|
 Density:                                 1389.896     0.011   0.0% |
  Atomic density matrices:                   4.463     4.463   0.0% |
  Mix:                                     568.820   568.820   2.5% ||
  Multipole moments:                         0.165     0.165   0.0% |
  Pseudo density:                          816.438   816.430   3.6% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              715.633     3.248   0.0% |
  Atomic:                                  121.872    83.081   0.4% |
   XC Correction:                           38.792    38.792   0.2% |
  Calculate atomic Hamiltonians:           450.784   450.784   2.0% ||
  Communicate:                               0.281     0.281   0.0% |
  Poisson:                                   1.646     1.646   0.0% |
  XC 3D grid:                              137.802   137.802   0.6% |
 Orthonormalize:                            63.754     0.003   0.0% |
  calc_s_matrix:                            10.515    10.515   0.0% |
  inverse-cholesky:                          1.495     1.495   0.0% |
  projections:                              37.057    37.057   0.2% |
  rotate_psi_s:                             14.684    14.684   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      83.209    83.209   0.4% |
-------------------------------------------------------------------
Total:                                             22980.395 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 20:17:49 2023
