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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 11:57:48 2023
Arch:   x86_64
Pid:    99300
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13577760.494947

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 251.57 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     Au     Pd               
                 Pd     Pd    Pd     PAu    Pd     Pd       
                                                            
            Pd     Au    PPd    PPd    Pd     Pd            
       Pd     Pd    AAu    APd    Au     Pd                 
                          Pd     Pd     Pd     Au           
               Pd    PPd    PPd    PAu    Pd                
                                                            
                Pd    PAu    PPd    PPd    Pd               
           Pd    PPd    PAu    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Au     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 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 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 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au    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 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Au     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 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 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 Pd     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 12:04:37  -234.497851
iter:   2 12:07:00  -219.477403  -1.31  -1.20
iter:   3 12:09:21  -236.001249  -1.34  -1.26
iter:   4 12:11:44  -206.261389  -1.17  -1.23
iter:   5 12:14:10  -195.400068  -0.79  -1.38
iter:   6 12:16:35  -188.008099  -1.79  -1.71
iter:   7 12:18:56  -184.318482  -2.19  -1.78
iter:   8 12:21:16  -182.534982  -2.26  -1.84
iter:   9 12:23:41  -181.530868  -2.04  -1.93
iter:  10 12:26:05  -183.104277  -2.68  -2.09
iter:  11 12:28:31  -181.380049  -2.91  -2.03
iter:  12 12:30:55  -181.195843  -3.33  -2.19
iter:  13 12:33:20  -180.995429c -3.11  -2.24
iter:  14 12:35:44  -180.915607c -3.19  -2.40
iter:  15 12:38:08  -180.832565c -3.54  -2.48
iter:  16 12:40:33  -180.990620c -3.73  -2.61
iter:  17 12:42:58  -180.812559c -3.81  -2.53
iter:  18 12:45:23  -180.755253c -3.86  -2.68
iter:  19 12:47:48  -180.734848c -4.05  -2.91
iter:  20 12:50:07  -180.731370c -4.70  -3.06
iter:  21 12:52:29  -180.728668c -4.91  -3.12
iter:  22 12:54:52  -180.751969c -4.62  -3.18
iter:  23 12:57:12  -180.732633c -4.79  -3.05
iter:  24 12:59:35  -180.726506c -4.99  -3.17
iter:  25 13:02:01  -180.726129c -5.54  -3.35
iter:  26 13:04:23  -180.726501c -5.84  -3.41
iter:  27 13:06:47  -180.726147c -5.82  -3.46
iter:  28 13:09:11  -180.728789c -5.64  -3.55
iter:  29 13:11:34  -180.726973c -5.67  -3.56
iter:  30 13:13:55  -180.726518c -6.13  -3.53
iter:  31 13:16:16  -180.726402c -6.35  -3.77
iter:  32 13:18:37  -180.726469c -6.22  -3.86
iter:  33 13:21:02  -180.726251c -6.46  -3.97
iter:  34 13:23:28  -180.726312c -6.87  -4.04c
iter:  35 13:25:54  -180.725834c -6.69  -4.10c
iter:  36 13:28:20  -180.726289c -6.69  -3.99
iter:  37 13:30:44  -180.725821c -6.80  -4.19c
iter:  38 13:33:09  -180.725710c -7.30  -4.35c
iter:  39 13:35:35  -180.725624c -7.78c -4.43c

Converged after 39 iterations.

Dipole moment: (-27.868915, -2.567412, 0.031056) |e|*Ang

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

Kinetic:       -304.028461
Potential:      +37.715168
External:        +0.000000
XC:             +91.772014
Entropy (-ST):   -3.493334
Local:           -4.437678
--------------------------
Free energy:   -182.472291
Extrapolated:  -180.725624

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50195    1.44414
  0   470     -0.47873    1.34635
  0   471     -0.46455    1.28246
  0   472     -0.45076    1.21789

  1   469     -0.45122    1.22007
  1   470     -0.44279    1.17960
  1   471     -0.40469    0.99107
  1   472     -0.39937    0.96447


Fermi level: -0.40648

No gap

Forces in eV/Ang:
  0 Pd    0.00246    0.00571    0.08978
  1 Pd   -0.12298   -0.05552   -0.04476
  2 Pd   -0.10412   -0.05850   -0.07069
  3 Pd   -0.06414    0.04992   -0.20539
  4 Pd    0.05105    0.31582   -0.08770
  5 Au   -0.26314   -0.02779   -0.01756
  6 Au   -0.13181    0.05016   -0.46398
  7 Pd   -0.26860   -0.19117    0.03831
  8 Pd    0.05245   -0.27049   -0.04751
  9 Au    0.40193    0.23166    0.58919
 10 Pd   -0.13330   -0.11378    0.32132
 11 Au   -0.28684    0.23591    0.16258
 12 Au    0.07480   -0.05766    0.47183
 13 Pd   -0.07130   -0.18812    0.05031
 14 Pd    0.11748   -0.03663   -0.06617
 15 Pd    0.00750    0.11046   -0.02177
 16 Pd   -0.00532    0.01721    0.11566
 17 Pd   -0.04851    0.12843    0.06554
 18 Pd    0.01097    0.02849    0.11778
 19 Pd   -0.26844   -0.15470    0.06074
 20 Pd    0.00543    0.11935   -0.05944
 21 Pd   -0.00674    0.03074   -0.00461
 22 Pd    0.10005    0.27693   -0.10496
 23 Pd   -0.14741    0.07164   -0.00958
 24 Pd   -0.15984    0.00439   -0.40896
 25 Pd    0.11298    0.11303   -0.33273
 26 Pd    0.04135   -0.09376    0.08801
 27 Pd    0.11936    0.01256   -0.12134
 28 Pd    0.24423   -0.03051   -0.04430
 29 Au    0.20927    0.04691    0.46931
 30 Au   -0.23829   -0.11287    0.30107
 31 Pd   -0.06538   -0.12794   -0.32637
 32 Au    0.01361    0.14531   -0.63705
 33 Pd    0.18525   -0.15236   -0.08302
 34 Pd    0.17441   -0.02058    0.04178
 35 Pd   -0.23447   -0.03136   -0.12461
 36 Pd    0.27584   -0.05997   -0.07382
 37 Pd    0.31371    0.24910   -0.16407
 38 Au    0.23810   -0.06829    0.00181
 39 Au    0.21253   -0.15401    0.19424
 40 Pd    0.15851    0.11517   -0.22720
 41 Pd   -0.08301   -0.21607   -0.24053
 42 Au   -0.33618    0.25650    0.00390
 43 Pd    0.00712    0.19714    0.03411
 44 Au   -0.12442    0.03191    0.65177
 45 Pd   -0.00364    0.11737    0.08889
 46 Pd    0.00644   -0.05694    0.10283
 47 Pd    0.07593    0.13854    0.08564
 48 Pd   -0.08838   -0.06630   -0.05127
 49 Pd   -0.03476   -0.01844    0.08121
 50 Pd    0.08850   -0.03787   -0.06078
 51 Pd    0.27837   -0.19205    0.05332
 52 Pd   -0.02105    0.10181   -0.12529
 53 Au   -0.00971   -0.40640   -0.01564
 54 Pd   -0.07763   -0.10723    0.03192
 55 Pd   -0.06075    0.07646    0.06036
 56 Pd    0.00963   -0.21770    0.27017
 57 Pd    0.08944    0.28395    0.00863
 58 Pd    0.07703   -0.17951   -0.07342
 59 Pd   -0.23972   -0.05354   -0.01932
 60 Pd   -0.12090    0.07830   -0.22692
 61 Pd    0.03843   -0.08305    0.01635
 62 Pd    0.01010   -0.00230   -0.12813

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702518    0.000571   10.008978    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108738    2.451820    9.995524    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.529389   -0.005850    9.992931    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952151    2.462364    9.979461    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.382435    3.308078   12.308063    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.932251    0.816345   12.315077    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.526619    3.281512   12.270435    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.094176    0.800007   12.320663    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.545045    1.611199   14.628914    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.998758    4.118786   14.692584    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.363999    1.626870   14.665797    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.767410    4.119211   14.649923    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.222339    4.908978   16.997681    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788964    2.438560   16.955529    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.970313    2.453709   16.943880    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.540550    4.925790    9.997823    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958033    7.373837   10.011566    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.372478    4.927587   10.006554    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.797191    7.374965   10.011778    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.188014    8.175770   12.322907    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796636    5.745803   12.310889    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.376655    8.194314   12.316371    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.968570    5.761561   12.306337    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.362589    6.560156   14.632707    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.780110    9.010803   14.592770    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.226156    6.564295   14.600393    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.637757    9.000988   14.642466    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.389265    0.001256   16.938364    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.658045    7.369066   16.946068    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.560728    0.004691   16.997428    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.772265    7.360829   16.980605    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.370791   -0.012794    9.967363    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.797455    2.471903    9.936295    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.883268   -0.015236    9.991698    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.300948    2.455314   10.004178    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.678825    3.273360   12.304371    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.311091    0.813127   12.309451    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.246229    3.301406   12.300425    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.819904    0.812295   12.317013    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.236112    1.622847   14.653089    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.649473    4.107137   14.610945    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.693971    1.616641   14.609612    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.087418    4.121270   14.634055    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.540513    4.934458   16.953908    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.108594    2.460563   17.015675    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.701908    4.926481   16.959387    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.284151    2.451679   16.960780    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.222452    4.928598   10.008564    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.624784    7.365486    9.994873    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.698796    4.912900   10.008121    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.129886    7.368329    9.993922    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.567638    8.172035   12.322165    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.118931    5.744049   12.304304    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.051416    8.150600   12.315268    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.625860    5.723145   12.320025    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.046312    6.560638   14.639701    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.472114    8.988594   14.660682    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.548745    6.581387   14.634528    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.966268    8.992413   14.626323    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.678299   -0.005354   16.948566    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.946475    7.379946   16.927806    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.868586   -0.008305   16.952133    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.122046    7.371886   16.937685    ( 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 13:39:33  -191.237005  -1.45
iter:   2 13:42:06  -207.935345  -1.44  -1.84
iter:   3 13:44:39  -184.416431  -1.90  -1.65
iter:   4 13:47:13  -182.196341  -2.59  -2.09
iter:   5 13:49:46  -181.538597  -2.95  -2.30
iter:   6 13:52:18  -181.230975  -3.31  -2.41
iter:   7 13:54:50  -181.126860c -3.38  -2.55
iter:   8 13:57:21  -181.070684c -3.94  -2.67
iter:   9 13:59:52  -181.044110c -3.69  -2.81
iter:  10 14:02:39  -181.039399c -4.28  -2.98
iter:  11 14:05:16  -181.046702c -4.71  -3.03
iter:  12 14:07:54  -181.033789c -5.03  -3.04
iter:  13 14:10:32  -181.031079c -4.77  -3.13
iter:  14 14:13:08  -181.030362c -4.78  -3.28
iter:  15 14:15:44  -181.029956c -5.30  -3.34
iter:  16 14:18:19  -181.029248c -5.60  -3.45
iter:  17 14:20:54  -181.033247c -5.51  -3.48
iter:  18 14:23:28  -181.029001c -5.59  -3.40
iter:  19 14:26:01  -181.028500c -5.66  -3.49
iter:  20 14:28:34  -181.028028c -5.92  -3.68
iter:  21 14:31:08  -181.028364c -6.05  -3.75
iter:  22 14:33:43  -181.027839c -6.15  -3.80
iter:  23 14:36:19  -181.029352c -6.00  -3.91
iter:  24 14:38:55  -181.027793c -6.23  -3.82
iter:  25 14:41:31  -181.028050c -6.74  -3.97
iter:  26 14:44:07  -181.028018c -7.05  -4.13c
iter:  27 14:46:43  -181.028191c -7.15  -4.17c
iter:  28 14:49:17  -181.028032c -7.06  -4.20c
iter:  29 14:51:54  -181.028343c -7.23  -4.27c
iter:  30 14:54:30  -181.028023c -7.25  -4.29c
iter:  31 14:57:05  -181.028266c -7.38  -4.26c
iter:  32 14:59:40  -181.028206c -7.65c -4.41c

Converged after 32 iterations.

Dipole moment: (-27.426707, -1.931398, 0.023980) |e|*Ang

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

Kinetic:       -314.656705
Potential:      +46.365932
External:        +0.000000
XC:             +93.449446
Entropy (-ST):   -3.498291
Local:           -4.437734
--------------------------
Free energy:   -182.777352
Extrapolated:  -181.028206

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50414    1.43561
  0   470     -0.48194    1.34150
  0   471     -0.46621    1.27023
  0   472     -0.45297    1.20788

  1   469     -0.45196    1.20300
  1   470     -0.45136    1.20013
  1   471     -0.41163    1.00424
  1   472     -0.40669    0.97953


Fermi level: -0.41078

No gap

Forces in eV/Ang:
  0 Pd    0.01815   -0.02833   -0.01124
  1 Pd   -0.08395   -0.06978   -0.08109
  2 Pd   -0.06348   -0.03820   -0.02234
  3 Pd    0.01995   -0.01150   -0.14661
  4 Pd    0.03942    0.02592   -0.03166
  5 Au    0.08886   -0.06572   -0.08626
  6 Au   -0.02683    0.10350    0.12780
  7 Pd   -0.04505   -0.00530   -0.05656
  8 Pd   -0.12361    0.08742    0.06289
  9 Au   -0.21242    0.06180    0.13661
 10 Pd    0.04288   -0.06037   -0.05674
 11 Au    0.22137    0.02078    0.14291
 12 Au    0.06966   -0.02170    0.14378
 13 Pd    0.02274   -0.08885    0.03628
 14 Pd   -0.02993   -0.02078    0.04589
 15 Pd    0.00311    0.09606   -0.08163
 16 Pd    0.03364    0.03469    0.00758
 17 Pd   -0.01101    0.08380    0.00058
 18 Pd   -0.02001    0.03126    0.03691
 19 Pd   -0.02777   -0.02321   -0.04185
 20 Pd   -0.02325    0.03379    0.00629
 21 Pd   -0.01776   -0.03295   -0.05392
 22 Pd    0.01520    0.00104    0.06542
 23 Pd    0.03588    0.14368   -0.00237
 24 Pd    0.00121   -0.06190    0.07205
 25 Pd   -0.03766    0.00255    0.06169
 26 Pd   -0.03752   -0.04403    0.01996
 27 Pd    0.08218   -0.04237    0.00756
 28 Pd    0.02647   -0.02208   -0.03515
 29 Au   -0.02734   -0.05993    0.20299
 30 Au   -0.01161   -0.00128    0.02976
 31 Pd   -0.00928   -0.04154   -0.05910
 32 Au    0.02048   -0.00057   -0.27139
 33 Pd    0.06213   -0.04300   -0.01946
 34 Pd    0.03308   -0.04087   -0.04074
 35 Pd    0.02310   -0.01431   -0.04395
 36 Pd   -0.00696   -0.04913   -0.04206
 37 Pd   -0.04613   -0.00666   -0.03170
 38 Au   -0.00659    0.02714   -0.06162
 39 Au   -0.02540    0.06395   -0.03092
 40 Pd   -0.15098    0.03044    0.03975
 41 Pd    0.10141    0.00166    0.03278
 42 Au    0.17592   -0.08282   -0.01177
 43 Pd   -0.05504    0.08624    0.00808
 44 Au   -0.02276    0.01509    0.22202
 45 Pd   -0.01654    0.03251    0.08746
 46 Pd    0.02369    0.01700    0.02766
 47 Pd    0.02042    0.07477    0.01060
 48 Pd   -0.05248   -0.01726   -0.01201
 49 Pd   -0.01094    0.00881    0.04478
 50 Pd    0.04682    0.01156   -0.05489
 51 Pd    0.04956    0.00644    0.02345
 52 Pd    0.04760   -0.03683   -0.01874
 53 Au   -0.02130    0.05939   -0.05323
 54 Pd   -0.01226   -0.00273   -0.02257
 55 Pd   -0.02318    0.03876    0.01740
 56 Pd    0.00699   -0.03682   -0.01353
 57 Pd   -0.00877   -0.02358   -0.06682
 58 Pd    0.02277   -0.03686   -0.07607
 59 Pd   -0.02915   -0.02451   -0.08500
 60 Pd   -0.08516    0.04096   -0.09419
 61 Pd    0.02168   -0.06249    0.05636
 62 Pd    0.00824   -0.02291   -0.00783

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704522   -0.002413   10.009114    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.097785    2.443420    9.986061    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.520939   -0.010872    9.989444    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.953346    2.461870    9.960475    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387477    3.315649   12.303309    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.937913    0.808804   12.305464    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.521724    3.293485   12.277288    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.085243    0.796550   12.315111    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532441    1.616593   14.635013    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.981798    4.128977   14.716274    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366636    1.618611   14.664493    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.787075    4.125020   14.667863    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.231016    4.905757   17.020378    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790353    2.426094   16.960219    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.968842    2.450906   16.947856    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.541000    4.937865    9.988648    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.961599    7.377856   10.014132    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.370553    4.938605   10.007604    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.795188    7.378782   10.017554    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.180956    8.170923   12.319287    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.794199    5.751265   12.310674    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.374628    8.191207   12.310459    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.971726    5.765850   12.311844    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.364255    6.576806   14.632306    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.777831    9.004162   14.594411    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.223779    6.566277   14.602061    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.634315    8.994802   14.645956    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.399971   -0.003147   16.937353    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.664597    7.366212   16.941590    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.560921   -0.001097   17.026504    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.767414    7.358988   16.988370    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.368799   -0.019225    9.956037    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.799880    2.474032    9.897278    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.892794   -0.022194    9.988337    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.307163    2.450575   10.000393    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.677792    3.271337   12.297729    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.314496    0.806898   12.303780    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.245961    3.304441   12.294515    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.822781    0.814206   12.310363    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.236564    1.627455   14.652668    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.635502    4.112173   14.611827    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.703709    1.613563   14.609537    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.101412    4.116163   14.632839    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.534655    4.946776   16.955299    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.104251    2.462680   17.049564    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.700061    4.931774   16.970206    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.286815    2.452662   16.965328    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.225810    4.938790   10.011005    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.617764    7.362616    9.992798    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.697086    4.913577   10.014198    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.136294    7.369011    9.987056    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.577207    8.169837   12.325510    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.123773    5.741593   12.300384    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.048962    8.150908   12.309264    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.623360    5.721233   12.318060    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.042884    6.565991   14.642497    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.473017    8.981321   14.663290    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.549143    6.583114   14.627417    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.969897    8.985712   14.616972    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.671525   -0.008818   16.939062    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.935423    7.385566   16.914176    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.871515   -0.016329   16.958487    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.123092    7.369369   16.934904    ( 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 15:03:22  -182.767608  -2.27
iter:   2 15:05:58  -183.571557  -2.34  -2.25
iter:   3 15:08:33  -183.494982  -2.58  -2.14
iter:   4 15:11:07  -181.197735  -3.23  -2.14
iter:   5 15:13:40  -181.116635  -3.97  -2.79
iter:   6 15:16:13  -181.093353c -4.20  -2.96
iter:   7 15:18:50  -181.088987c -4.73  -3.11
iter:   8 15:21:24  -181.083497c -4.53  -3.20
iter:   9 15:24:00  -181.083831c -4.98  -3.34
iter:  10 15:26:38  -181.081335c -5.35  -3.41
iter:  11 15:29:46  -181.081955c -5.73  -3.48
iter:  12 15:32:35  -181.080900c -5.78  -3.54
iter:  13 15:35:08  -181.080982c -5.56  -3.62
iter:  14 15:37:41  -181.080325c -5.83  -3.73
iter:  15 15:40:13  -181.080752c -6.40  -3.79
iter:  16 15:42:45  -181.080198c -6.56  -3.86
iter:  17 15:45:16  -181.080689c -6.22  -3.90
iter:  18 15:47:47  -181.080048c -6.23  -3.99
iter:  19 15:50:20  -181.080111c -6.64  -4.10c
iter:  20 15:52:51  -181.079998c -7.07  -4.28c
iter:  21 15:55:25  -181.080212c -7.13  -4.33c
iter:  22 15:58:00  -181.079990c -7.27  -4.36c
iter:  23 16:00:33  -181.080137c -7.24  -4.44c
iter:  24 16:03:07  -181.080072c -7.59c -4.52c

Converged after 24 iterations.

Dipole moment: (-24.710550, -0.259038, 0.020519) |e|*Ang

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

Kinetic:       -319.275221
Potential:      +50.199918
External:        +0.000000
XC:             +94.240692
Entropy (-ST):   -3.496221
Local:           -4.497350
--------------------------
Free energy:   -182.828183
Extrapolated:  -181.080072

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50647    1.43234
  0   470     -0.48495    1.34096
  0   471     -0.46852    1.26640
  0   472     -0.45469    1.20110

  1   469     -0.45704    1.21231
  1   470     -0.45240    1.19006
  1   471     -0.41577    1.00927
  1   472     -0.41070    0.98393


Fermi level: -0.41392

No gap

Forces in eV/Ang:
  0 Pd    0.00527   -0.03355   -0.07047
  1 Pd    0.02010   -0.01300   -0.03725
  2 Pd   -0.01780   -0.00744   -0.02443
  3 Pd   -0.01930    0.00926   -0.02656
  4 Pd    0.00901   -0.01934    0.02204
  5 Au   -0.00231    0.05535   -0.03619
  6 Au    0.09045   -0.04643   -0.01782
  7 Pd    0.07614    0.02881   -0.02247
  8 Pd   -0.03090   -0.00094    0.06408
  9 Au    0.11020   -0.00361   -0.00689
 10 Pd   -0.00465    0.04184   -0.09241
 11 Au   -0.06536    0.00447    0.06107
 12 Au    0.03298    0.00380    0.11999
 13 Pd    0.03609   -0.06005    0.03874
 14 Pd   -0.04470   -0.05150    0.04224
 15 Pd    0.00838    0.01592   -0.04226
 16 Pd    0.02321    0.01759   -0.03630
 17 Pd    0.00013    0.02946   -0.01320
 18 Pd   -0.02133    0.01464   -0.03208
 19 Pd    0.02654    0.02644   -0.00902
 20 Pd   -0.02100   -0.02928    0.05378
 21 Pd    0.01078   -0.01350   -0.03282
 22 Pd    0.00674   -0.06745    0.06042
 23 Pd    0.05428   -0.01737    0.00461
 24 Pd    0.06749   -0.00356    0.09571
 25 Pd   -0.03589    0.00136    0.10350
 26 Pd   -0.07512    0.04616    0.00553
 27 Pd    0.02094   -0.03811    0.02670
 28 Pd   -0.02987   -0.00292    0.01069
 29 Au   -0.02330   -0.02891    0.09179
 30 Au    0.01881   -0.01220    0.02095
 31 Pd    0.01696   -0.01712   -0.03128
 32 Au    0.02050   -0.01091   -0.12610
 33 Pd    0.00125   -0.00078   -0.01905
 34 Pd   -0.03494   -0.02569   -0.05017
 35 Pd    0.01895   -0.00472    0.03042
 36 Pd   -0.06439    0.00436    0.00508
 37 Pd   -0.09447   -0.05807   -0.06062
 38 Au   -0.00808    0.04039   -0.10185
 39 Au    0.01184   -0.02117   -0.03832
 40 Pd    0.03182    0.00863    0.06022
 41 Pd    0.03294    0.06147    0.06332
 42 Au   -0.06126   -0.03935    0.07902
 43 Pd   -0.08008    0.04688    0.07134
 44 Au    0.00630    0.01293    0.12278
 45 Pd    0.02239   -0.01595    0.01915
 46 Pd    0.01767   -0.00198    0.00206
 47 Pd   -0.01563    0.01232   -0.01842
 48 Pd   -0.01106    0.01186   -0.02478
 49 Pd    0.01131    0.01296    0.00553
 50 Pd    0.01297    0.02630   -0.02425
 51 Pd   -0.06179    0.03750   -0.01695
 52 Pd    0.00229    0.01996    0.00246
 53 Au    0.02696    0.04337   -0.04377
 54 Pd    0.01786    0.02536    0.01949
 55 Pd    0.01641   -0.06522   -0.03754
 56 Pd    0.02497    0.03023   -0.08190
 57 Pd   -0.05189   -0.03978   -0.06682
 58 Pd   -0.02920    0.07906   -0.05943
 59 Pd    0.01137   -0.00365   -0.05420
 60 Pd   -0.04082    0.01372   -0.02546
 61 Pd    0.02066   -0.01113    0.01918
 62 Pd   -0.00199   -0.02154    0.02982

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706122   -0.007890   10.000937    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.094580    2.437649    9.976874    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.514375   -0.014379    9.984549    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951316    2.462955    9.947469    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.391156    3.318081   12.303410    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.939309    0.811871   12.296439    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.529921    3.293688   12.276592    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.089265    0.797693   12.309893    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.522910    1.618002   14.645524    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.988725    4.134245   14.728895    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366809    1.619364   14.653846    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.787330    4.129214   14.684413    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.239426    4.904475   17.047536    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795134    2.412161   16.967350    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.963149    2.443166   16.954630    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.542262    4.945942    9.979075    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.966093    7.381966   10.011366    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.369473    4.947899   10.006744    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.791684    7.382480   10.016830    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.179824    8.171258   12.316707    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.790508    5.750740   12.316896    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.374956    8.188209   12.303645    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.974422    5.760721   12.321409    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.371093    6.582846   14.632640    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.784362    9.000600   14.605286    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.218713    6.567812   14.614189    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.623694    8.997139   14.648617    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.408044   -0.009824   16.939664    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.664991    7.364389   16.940603    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.558972   -0.007179   17.053237    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.766500    7.356200   16.995746    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.369673   -0.024843    9.945621    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.803577    2.474265    9.861021    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.898162   -0.026163    9.984110    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.306514    2.445124    9.992650    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.678718    3.269685   12.297816    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.309317    0.804251   12.301433    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.235523    3.299755   12.283708    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.824065    0.819770   12.294817    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.239031    1.626471   14.648542    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633368    4.116048   14.618713    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.712015    1.618768   14.616297    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.099294    4.109931   14.641903    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.522155    4.959068   16.964776    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.102489    2.465378   17.083046    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.701900    4.932785   16.977999    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.290252    2.452670   16.968124    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.225786    4.945643   10.010243    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.612758    7.362450    9.988603    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.697521    4.915405   10.018058    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.141245    7.372393    9.980621    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.575272    8.172632   12.325232    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.126264    5.743250   12.298351    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.051047    8.154787   12.301031    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.624056    5.723008   12.319625    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.043029    6.560872   14.639479    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.476521    8.980730   14.655579    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.543352    6.580168   14.615945    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.968352    8.991484   14.605027    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.668789   -0.011106   16.927888    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.924758    7.390197   16.903758    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.875564   -0.021800   16.963894    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.123383    7.365545   16.936731    ( 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 16:06:49  -181.843160  -2.49
iter:   2 16:09:21  -182.045886  -2.66  -2.38
iter:   3 16:11:54  -182.320842  -2.93  -2.35
iter:   4 16:14:26  -181.137946  -3.61  -2.28
iter:   5 16:16:59  -181.125025  -4.39  -3.03
iter:   6 16:19:34  -181.119098c -4.56  -3.13
iter:   7 16:22:08  -181.116028c -4.95  -3.23
iter:   8 16:24:42  -181.113780c -4.85  -3.35
iter:   9 16:27:18  -181.113199c -5.47  -3.49
iter:  10 16:29:53  -181.113529c -5.61  -3.57
iter:  11 16:32:27  -181.115043c -5.42  -3.65
iter:  12 16:35:00  -181.112966c -5.65  -3.42
iter:  13 16:37:35  -181.112115c -6.15  -3.86
iter:  14 16:40:10  -181.112114c -6.48  -3.91
iter:  15 16:42:45  -181.111948c -6.68  -4.00
iter:  16 16:45:19  -181.111910c -6.69  -4.06c
iter:  17 16:47:53  -181.111599c -6.53  -4.15c
iter:  18 16:50:28  -181.112222c -6.67  -4.08c
iter:  19 16:53:01  -181.111806c -7.03  -4.12c
iter:  20 16:55:35  -181.111793c -7.27  -4.40c
iter:  21 16:58:09  -181.111782c -7.21  -4.45c
iter:  22 17:00:43  -181.111816c -7.59c -4.57c

Converged after 22 iterations.

Dipole moment: (-23.249173, 2.156867, 0.018826) |e|*Ang

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

Kinetic:       -324.616619
Potential:      +54.623947
External:        +0.000000
XC:             +95.144342
Entropy (-ST):   -3.489095
Local:           -4.518939
--------------------------
Free energy:   -182.856364
Extrapolated:  -181.111816

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50948    1.43187
  0   470     -0.48782    1.33980
  0   471     -0.47020    1.25968
  0   472     -0.45727    1.19846

  1   469     -0.46093    1.21596
  1   470     -0.45409    1.18316
  1   471     -0.42016    1.01557
  1   472     -0.41262    0.97787


Fermi level: -0.41704

No gap

Forces in eV/Ang:
  0 Pd   -0.00886    0.00311   -0.05569
  1 Pd    0.04695    0.02840    0.00356
  2 Pd    0.02661    0.01568   -0.03033
  3 Pd    0.00068    0.01602    0.00990
  4 Pd    0.01246   -0.03867   -0.02178
  5 Au   -0.01472    0.04417   -0.00294
  6 Au    0.03576   -0.03337   -0.02943
  7 Pd    0.03878    0.01925    0.02244
  8 Pd    0.04650   -0.00790    0.05271
  9 Au    0.04739   -0.03893    0.00950
 10 Pd   -0.01758    0.03823   -0.02956
 11 Au   -0.02407   -0.03808    0.04552
 12 Au    0.00167   -0.01368    0.06072
 13 Pd    0.02841   -0.03310   -0.00016
 14 Pd   -0.02161   -0.05185    0.00185
 15 Pd    0.01151   -0.02715    0.00861
 16 Pd   -0.00902   -0.01474   -0.02502
 17 Pd    0.00585   -0.02729   -0.00043
 18 Pd    0.00086   -0.01459   -0.04488
 19 Pd    0.04380    0.02179    0.02510
 20 Pd    0.02654   -0.03767    0.04438
 21 Pd    0.02298    0.02670    0.02106
 22 Pd   -0.01190   -0.04039   -0.00503
 23 Pd    0.00026   -0.02231    0.01546
 24 Pd    0.02883    0.04395    0.02468
 25 Pd    0.01219   -0.02797    0.06370
 26 Pd   -0.00327    0.06020   -0.00814
 27 Pd   -0.02630   -0.02189   -0.01897
 28 Pd   -0.02217    0.00708    0.01846
 29 Au   -0.00555    0.00309    0.02987
 30 Au    0.00014   -0.02095    0.03323
 31 Pd    0.01013    0.02047   -0.03383
 32 Au   -0.02169    0.00261   -0.03628
 33 Pd   -0.02532    0.01730   -0.04341
 34 Pd   -0.02984   -0.00233   -0.02348
 35 Pd    0.00350   -0.00411    0.03361
 36 Pd    0.01454    0.04415   -0.00516
 37 Pd   -0.03931   -0.00980   -0.02357
 38 Au   -0.04139    0.03616   -0.08886
 39 Au   -0.00690    0.01388   -0.01620
 40 Pd    0.00887   -0.01615    0.02854
 41 Pd   -0.01620    0.03959    0.02717
 42 Au   -0.01994   -0.02291    0.04801
 43 Pd   -0.03570   -0.01628    0.03415
 44 Au    0.02515   -0.00845    0.05891
 45 Pd    0.00689   -0.02370    0.01384
 46 Pd    0.00426   -0.01140   -0.00871
 47 Pd   -0.02790   -0.02124   -0.00867
 48 Pd    0.01588    0.01815   -0.01993
 49 Pd    0.01396    0.00159   -0.00332
 50 Pd   -0.00347    0.01601   -0.01605
 51 Pd   -0.05249    0.01236   -0.06169
 52 Pd   -0.00585   -0.01763   -0.00189
 53 Au   -0.00586    0.03237    0.00270
 54 Pd   -0.01040    0.00926    0.03752
 55 Pd   -0.00096   -0.01421   -0.03859
 56 Pd   -0.02960    0.04560   -0.05572
 57 Pd   -0.02086   -0.04164   -0.01112
 58 Pd    0.00157    0.05152   -0.03160
 59 Pd    0.03036    0.00595   -0.01744
 60 Pd    0.01008   -0.00384   -0.02352
 61 Pd    0.00360    0.02119   -0.02629
 62 Pd   -0.03006    0.01018   -0.00301

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705801   -0.009760    9.990589    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.097764    2.438026    9.972441    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.514262   -0.014351    9.977954    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951122    2.465436    9.940575    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.395215    3.315004   12.299197    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.939025    0.817286   12.291079    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.536286    3.291834   12.273921    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.093902    0.799994   12.310242    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.523749    1.618636   14.657614    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.993371    4.132606   14.739502    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365004    1.623099   14.646125    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.788744    4.126330   14.700036    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.244189    4.901380   17.069507    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800947    2.400402   16.970523    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958015    2.432817   16.957840    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544386    4.947287    9.975315    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.966970    7.382016   10.007566    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.369544    4.949322   10.006670    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.790300    7.382380   10.011554    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.184129    8.173345   12.318666    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.792645    5.746478   12.325029    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377857    8.190404   12.303254    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.974241    5.754410   12.324826    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.373557    6.585398   14.634856    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.789883    9.004259   14.612476    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.218386    6.564707   14.627322    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.619290    9.004975   14.649047    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.409179   -0.015967   16.937405    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.663452    7.364193   16.941892    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.557610   -0.009912   17.072199    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.765140    7.351969   17.004457    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.370914   -0.025068    9.935086    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.802130    2.475187    9.836011    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.898351   -0.026482    9.975871    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.303507    2.442067    9.986110    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.679292    3.268134   12.301085    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.310646    0.808319   12.298663    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.226717    3.297659   12.275794    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.819153    0.827046   12.275957    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.238826    1.629310   14.644875    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.630625    4.116051   14.625070    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.714476    1.625264   14.622194    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.099255    4.103550   14.651129    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.511987    4.963240   16.972759    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.104560    2.465457   17.109253    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702980    4.930932   16.984835    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.292504    2.451287   16.968763    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.222574    4.947020   10.009348    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.611903    7.364326    9.984037    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.699244    4.916333   10.020151    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.143713    7.375845    9.974809    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.569430    8.174730   12.317109    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.127320    5.740597   12.296573    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.050228    8.160715   12.297576    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.622186    5.724415   12.324976    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.042124    6.558613   14.633730    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.473520    8.985387   14.645918    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.538751    6.573699   14.609295    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.968982    8.998974   14.594786    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.670763   -0.011742   16.919851    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.920461    7.392331   16.894124    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.877957   -0.022271   16.963229    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.119412    7.365282   16.936194    ( 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 17:04:26  -181.591548  -2.69
iter:   2 17:07:00  -182.116683  -2.82  -2.47
iter:   3 17:09:33  -181.736607  -3.09  -2.37
iter:   4 17:12:05  -181.147700  -3.81  -2.40
iter:   5 17:14:37  -181.136021  -4.64  -3.10
iter:   6 17:17:06  -181.131544c -4.78  -3.23
iter:   7 17:19:36  -181.130367c -4.97  -3.34
iter:   8 17:22:09  -181.128852c -5.20  -3.47
iter:   9 17:24:42  -181.128662c -5.83  -3.58
iter:  10 17:27:15  -181.128072c -5.65  -3.66
iter:  11 17:29:48  -181.130391c -5.68  -3.79
iter:  12 17:32:22  -181.127805c -5.98  -3.68
iter:  13 17:34:55  -181.127854c -6.52  -3.84
iter:  14 17:37:27  -181.127691c -6.66  -4.01c
iter:  15 17:40:00  -181.127768c -6.68  -4.09c
iter:  16 17:42:32  -181.127608c -6.83  -4.20c
iter:  17 17:45:04  -181.127809c -6.94  -4.30c
iter:  18 17:47:35  -181.127501c -7.25  -4.26c
iter:  19 17:50:08  -181.127644c -7.42c -4.37c

Converged after 19 iterations.

Dipole moment: (-22.133362, 3.659348, 0.017554) |e|*Ang

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

Kinetic:       -329.180972
Potential:      +58.442147
External:        +0.000000
XC:             +95.875865
Entropy (-ST):   -3.482317
Local:           -4.523524
--------------------------
Free energy:   -182.868802
Extrapolated:  -181.127644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51209    1.43215
  0   470     -0.49018    1.33901
  0   471     -0.47195    1.25601
  0   472     -0.45923    1.19566

  1   469     -0.46329    1.21511
  1   470     -0.45616    1.18086
  1   471     -0.42331    1.01864
  1   472     -0.41317    0.96796


Fermi level: -0.41958

No gap

Forces in eV/Ang:
  0 Pd    0.00084    0.01973   -0.00405
  1 Pd    0.02082    0.03333    0.02847
  2 Pd    0.02635    0.01527   -0.00573
  3 Pd    0.01005    0.01119    0.00501
  4 Pd    0.00850    0.00042   -0.00993
  5 Au   -0.03015    0.00864    0.00324
  6 Au   -0.01800   -0.00803    0.01647
  7 Pd    0.00296    0.00473    0.01964
  8 Pd    0.03902   -0.00572    0.02387
  9 Au    0.01538   -0.01249   -0.00432
 10 Pd    0.00633    0.01659    0.00630
 11 Au   -0.02484   -0.00904    0.01089
 12 Au   -0.01605   -0.01665    0.01655
 13 Pd    0.00142   -0.01955    0.00290
 14 Pd    0.01511   -0.03577    0.00378
 15 Pd    0.00264   -0.02868    0.01901
 16 Pd   -0.00589   -0.02428    0.00406
 17 Pd    0.01067   -0.02931    0.00966
 18 Pd    0.01178   -0.01818    0.00238
 19 Pd    0.00890   -0.00088    0.02080
 20 Pd    0.01993   -0.00075    0.03113
 21 Pd    0.01916    0.01265    0.01309
 22 Pd    0.00868    0.01247   -0.01695
 23 Pd   -0.01815   -0.02578   -0.00240
 24 Pd    0.00802    0.02666   -0.00645
 25 Pd    0.01386   -0.01306    0.03189
 26 Pd    0.01934    0.02311    0.00234
 27 Pd   -0.03362   -0.00033   -0.02987
 28 Pd   -0.01363    0.00377    0.00565
 29 Au   -0.00450   -0.01005   -0.01007
 30 Au   -0.00924   -0.01397    0.01634
 31 Pd   -0.01081    0.02683   -0.03706
 32 Au   -0.02045    0.01522    0.00115
 33 Pd   -0.01458    0.02391   -0.04358
 34 Pd   -0.00448    0.02503    0.00919
 35 Pd   -0.00570    0.01194    0.01176
 36 Pd    0.01907    0.03422   -0.02422
 37 Pd    0.01904    0.01612   -0.00267
 38 Au    0.00651    0.00912   -0.02536
 39 Au   -0.02273   -0.01499   -0.04424
 40 Pd    0.01119   -0.00821    0.00948
 41 Pd   -0.01542    0.01455    0.00618
 42 Au   -0.00336   -0.00527    0.00789
 43 Pd    0.00857   -0.03193    0.01144
 44 Au    0.01518   -0.01814    0.00932
 45 Pd   -0.00999   -0.01222   -0.00242
 46 Pd    0.00480   -0.01934   -0.00308
 47 Pd   -0.00623   -0.02206    0.00853
 48 Pd    0.02177    0.00042    0.00657
 49 Pd   -0.00533   -0.00508    0.00498
 50 Pd   -0.02221   -0.01035   -0.00377
 51 Pd   -0.00478    0.00469   -0.03660
 52 Pd   -0.02648   -0.01964    0.00339
 53 Au   -0.01232   -0.00837   -0.00073
 54 Pd   -0.00988   -0.00267    0.00881
 55 Pd   -0.00211    0.01004   -0.00983
 56 Pd   -0.00800    0.03379   -0.03597
 57 Pd    0.00573    0.00869    0.01099
 58 Pd   -0.01529   -0.00125   -0.02032
 59 Pd    0.02591   -0.00198    0.01084
 60 Pd    0.01579   -0.00571   -0.01763
 61 Pd   -0.00517    0.00555   -0.05071
 62 Pd   -0.01808    0.02858   -0.03433

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706034   -0.008207    9.987300    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100597    2.441636    9.974202    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516904   -0.012781    9.975593    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952282    2.467312    9.938607    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397407    3.314427   12.297198    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.935830    0.819514   12.289479    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.536027    3.290708   12.276254    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.095676    0.801311   12.312112    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527565    1.618678   14.664005    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.995813    4.131116   14.741765    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365731    1.625911   14.644029    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.786785    4.124837   14.705971    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.243913    4.898613   17.077951    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.802769    2.394497   16.972155    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958240    2.425706   16.959708    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.545223    4.944793    9.975954    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.966891    7.379423   10.007015    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.370821    4.946823   10.007719    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.791141    7.380465   10.010774    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.186162    8.173762   12.321230    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.795140    5.745502   12.331078    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.380788    8.192008   12.304075    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.975468    5.754041   12.324479    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.372609    6.583468   14.635001    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.792678    9.007795   14.614609    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.219386    6.562517   14.635363    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.619798    9.009525   14.649614    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.405982   -0.017870   16.933605    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.661295    7.364441   16.942710    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.556321   -0.012428   17.076862    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.763878    7.349304   17.008531    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.369916   -0.022220    9.927758    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.799670    2.477126    9.828260    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.896998   -0.023845    9.968544    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.302223    2.444064    9.985203    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.679082    3.269192   12.303198    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.312495    0.813062   12.294878    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.226070    3.298578   12.273117    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.818899    0.830182   12.267724    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.235867    1.628197   14.637991    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.630776    4.115324   14.628405    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.714095    1.629001   14.625016    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.099443    4.100657   14.654612    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.509901    4.961124   16.976510    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.106765    2.463446   17.118146    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702057    4.929103   16.986624    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.293886    2.448714   16.968705    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.221165    4.945168   10.010116    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.613985    7.364740    9.983661    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.698945    4.916076   10.021534    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.141856    7.375563    9.972608    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.567396    8.176185   12.310994    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.124566    5.737590   12.296574    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.048678    8.161707   12.295985    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.620718    5.724612   12.327121    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.041714    6.559004   14.631139    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.472285    8.990576   14.638596    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.537974    6.572955   14.608227    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.967015    9.000830   14.589153    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.674317   -0.012317   16.918519    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.920599    7.392448   16.889200    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.878131   -0.022224   16.957363    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.116447    7.368414   16.932078    ( 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 17:53:48  -181.271239  -3.22
iter:   2 17:56:21  -181.688115  -3.24  -2.76
iter:   3 17:58:53  -181.289683c -3.54  -2.47
iter:   4 18:01:26  -181.138935  -4.33  -2.70
iter:   5 18:03:59  -181.136055c -5.12  -3.40
iter:   6 18:06:31  -181.134762c -5.44  -3.52
iter:   7 18:09:03  -181.134396c -5.49  -3.62
iter:   8 18:11:33  -181.133900c -5.68  -3.76
iter:   9 18:14:00  -181.133808c -6.25  -3.88
iter:  10 18:16:30  -181.133968c -6.26  -3.98
iter:  11 18:19:01  -181.133546c -6.29  -4.07c
iter:  12 18:21:27  -181.133749c -6.65  -3.97
iter:  13 18:23:57  -181.133682c -6.98  -4.25c
iter:  14 18:26:24  -181.133574c -7.25  -4.31c
iter:  15 18:28:48  -181.133635c -7.25  -4.37c
iter:  16 18:31:15  -181.133584c -7.37  -4.46c
iter:  17 18:33:40  -181.133463c -7.45c -4.58c

Converged after 17 iterations.

Dipole moment: (-21.903018, 3.944707, 0.016297) |e|*Ang

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

Kinetic:       -329.762731
Potential:      +58.872029
External:        +0.000000
XC:             +96.023459
Entropy (-ST):   -3.479905
Local:           -4.526267
--------------------------
Free energy:   -182.873416
Extrapolated:  -181.133463

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51269    1.43098
  0   470     -0.49112    1.33926
  0   471     -0.47257    1.25477
  0   472     -0.45993    1.19478

  1   469     -0.46371    1.21289
  1   470     -0.45715    1.18140
  1   471     -0.42459    1.02063
  1   472     -0.41312    0.96327


Fermi level: -0.42047

No gap

Forces in eV/Ang:
  0 Pd    0.00697    0.01259    0.01512
  1 Pd    0.00711    0.01600    0.02702
  2 Pd    0.00671    0.00540    0.00356
  3 Pd    0.00294    0.00666    0.01318
  4 Pd   -0.00717    0.00539    0.00396
  5 Au    0.00856   -0.00277    0.00445
  6 Au   -0.00334    0.01068    0.02146
  7 Pd   -0.01602   -0.00271    0.01700
  8 Pd    0.01514   -0.00121    0.00077
  9 Au   -0.02204    0.00074    0.00058
 10 Pd    0.00773    0.00679    0.00114
 11 Au    0.00857   -0.00283    0.00221
 12 Au   -0.01494   -0.01893    0.00240
 13 Pd    0.00305   -0.00519   -0.00430
 14 Pd    0.02076   -0.00954    0.01259
 15 Pd   -0.00052   -0.01535    0.02587
 16 Pd   -0.00648   -0.00712    0.01046
 17 Pd    0.00959   -0.01296    0.01002
 18 Pd    0.01333   -0.00474    0.02313
 19 Pd   -0.00533   -0.01050    0.01637
 20 Pd    0.00951    0.01162    0.01304
 21 Pd    0.00311    0.00835   -0.00116
 22 Pd   -0.00299    0.02130   -0.01643
 23 Pd   -0.00731    0.00124    0.00047
 24 Pd   -0.01549   -0.00163   -0.00867
 25 Pd    0.00436    0.00317    0.00788
 26 Pd    0.01978   -0.01019   -0.00400
 27 Pd   -0.02029    0.00261   -0.01603
 28 Pd   -0.00580   -0.01040    0.01048
 29 Au   -0.00830   -0.01710   -0.00329
 30 Au   -0.00853   -0.01044    0.00777
 31 Pd   -0.00677    0.01847   -0.01008
 32 Au   -0.00577    0.00427    0.00435
 33 Pd   -0.00584    0.01368   -0.02982
 34 Pd    0.00189    0.01767    0.00300
 35 Pd   -0.00860    0.01225    0.01176
 36 Pd    0.01371    0.00321   -0.02617
 37 Pd    0.02242    0.01993    0.02152
 38 Au   -0.00830   -0.01278   -0.02861
 39 Au    0.00467    0.01393   -0.01264
 40 Pd   -0.00555   -0.00917    0.00787
 41 Pd   -0.01851   -0.01550   -0.00272
 42 Au    0.00747    0.01943    0.01478
 43 Pd    0.01133   -0.02499   -0.00746
 44 Au    0.00583   -0.00803   -0.00040
 45 Pd   -0.00578   -0.00272   -0.00688
 46 Pd   -0.00654   -0.01786   -0.01023
 47 Pd   -0.00254   -0.00687    0.00588
 48 Pd    0.00855   -0.00107    0.01089
 49 Pd   -0.00620   -0.00171   -0.00411
 50 Pd   -0.01211   -0.00990    0.00480
 51 Pd    0.00818   -0.00521   -0.02753
 52 Pd   -0.00518    0.00699    0.01016
 53 Au    0.00197    0.00469   -0.01086
 54 Pd   -0.01007   -0.00107    0.00836
 55 Pd    0.00402    0.01171    0.01385
 56 Pd   -0.00439   -0.00391   -0.01932
 57 Pd    0.00097    0.01490    0.00782
 58 Pd    0.00756   -0.01266   -0.00272
 59 Pd    0.00823   -0.00785    0.01408
 60 Pd    0.00685   -0.00516   -0.00835
 61 Pd   -0.00257   -0.00036   -0.05130
 62 Pd   -0.00478    0.00852   -0.03849

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.707130   -0.005866    9.987195    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.103504    2.445788    9.978848    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.519224   -0.011171    9.974798    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.953085    2.469276    9.939861    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397370    3.314408   12.297057    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.935560    0.820883   12.289271    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.536427    3.291043   12.280207    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.095126    0.801936   12.315454    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.531660    1.618470   14.667660    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.994913    4.130113   14.742304    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367072    1.628849   14.642305    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.786312    4.123443   14.709328    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.241702    4.894622   17.082832    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.804457    2.390706   16.972472    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.960923    2.420515   16.962699    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.545634    4.941191    9.979902    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.965990    7.377215   10.007822    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.372878    4.943689   10.009519    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.793341    7.378888   10.013231    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.186901    8.172841   12.324872    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.797653    5.746240   12.336368    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.382787    8.194015   12.304206    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.975494    5.756128   12.322309    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.371559    6.582257   14.635254    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.792411    9.009424   14.615267    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.220251    6.561815   14.641326    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.622364    9.010845   14.649205    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.401402   -0.018681   16.929718    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.658955    7.363086   16.944874    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.554244   -0.016210   17.078741    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.762358    7.346439   17.011611    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.368708   -0.018125    9.922859    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.797738    2.478470    9.825057    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.895215   -0.020420    9.960595    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.301355    2.447424    9.984773    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.677976    3.271453   12.306419    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.314760    0.816021   12.289461    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.228049    3.301290   12.274631    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.817185    0.830190   12.258697    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.235219    1.629618   14.632613    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.630494    4.113526   14.631727    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.711259    1.629187   14.626588    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.099926    4.101800   14.659222    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.509915    4.956542   16.977791    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.108886    2.461384   17.122600    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.701034    4.927524   16.986434    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.293659    2.444865   16.967046    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.219828    4.943122   10.011072    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.616300    7.365014    9.984851    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.698093    4.915815   10.021457    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.139201    7.374266    9.972184    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.566712    8.176520   12.303707    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.122490    5.737354   12.298179    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.048500    8.163460   12.293439    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.618734    5.724851   12.329668    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.042319    6.560208   14.631471    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471126    8.992962   14.631434    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.537222    6.574186   14.608424    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.966941    9.000833   14.585776    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.677534   -0.013660   16.919634    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.921601    7.391720   16.885734    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.877954   -0.022092   16.947112    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.114236    7.370988   16.924878    ( 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 18:37:11  -181.245200  -3.32
iter:   2 18:39:35  -182.250295  -3.22  -2.83
iter:   3 18:41:59  -181.167549  -3.53  -2.27
iter:   4 18:44:25  -181.139368  -4.59  -3.14
iter:   5 18:46:52  -181.138673c -5.29  -3.54
iter:   6 18:49:19  -181.137940c -5.65  -3.63
iter:   7 18:51:41  -181.137702c -5.64  -3.70
iter:   8 18:54:04  -181.137674c -5.88  -3.87
iter:   9 18:56:28  -181.137356c -6.22  -4.00
iter:  10 18:58:51  -181.137743c -6.46  -4.02c
iter:  11 19:01:16  -181.137394c -6.59  -4.10c
iter:  12 19:03:41  -181.137274c -6.73  -4.21c
iter:  13 19:06:07  -181.137435c -6.87  -4.26c
iter:  14 19:08:33  -181.137398c -7.31  -4.39c
iter:  15 19:11:00  -181.137313c -7.47c -4.47c

Converged after 15 iterations.

Dipole moment: (-22.097027, 3.823693, 0.016525) |e|*Ang

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

Kinetic:       -329.787316
Potential:      +58.884587
External:        +0.000000
XC:             +96.025690
Entropy (-ST):   -3.478646
Local:           -4.520951
--------------------------
Free energy:   -182.876636
Extrapolated:  -181.137313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51267    1.43002
  0   470     -0.49177    1.34116
  0   471     -0.47239    1.25292
  0   472     -0.46017    1.19491

  1   469     -0.46317    1.20929
  1   470     -0.45775    1.18322
  1   471     -0.42505    1.02179
  1   472     -0.41272    0.96018


Fermi level: -0.42069

No gap

Forces in eV/Ang:
  0 Pd    0.01280   -0.00108    0.01671
  1 Pd   -0.00799   -0.00696    0.01974
  2 Pd   -0.01475   -0.00552    0.01592
  3 Pd   -0.01131    0.00061    0.00706
  4 Pd    0.00633    0.01993    0.01795
  5 Au   -0.00237   -0.01537    0.00535
  6 Au   -0.01268    0.01029    0.02953
  7 Pd    0.00036    0.00206    0.00544
  8 Pd   -0.02063   -0.00375   -0.00918
  9 Au   -0.01378    0.01466    0.00417
 10 Pd    0.01382   -0.00737   -0.00616
 11 Au    0.00216    0.01596   -0.00741
 12 Au   -0.00471   -0.00760   -0.00218
 13 Pd   -0.00169   -0.00656   -0.00040
 14 Pd    0.01316    0.00620    0.00691
 15 Pd   -0.00446    0.00665    0.01187
 16 Pd    0.00712    0.00987    0.00062
 17 Pd    0.00664    0.01630    0.00505
 18 Pd    0.00491    0.01016    0.02395
 19 Pd   -0.00279    0.00520    0.00201
 20 Pd   -0.01404    0.00567   -0.00353
 21 Pd   -0.01175   -0.00293   -0.01432
 22 Pd    0.00446    0.01805    0.00559
 23 Pd    0.00216    0.00382   -0.00335
 24 Pd   -0.00966   -0.01658   -0.00130
 25 Pd   -0.00386    0.00754   -0.00178
 26 Pd   -0.00177   -0.02193   -0.00811
 27 Pd    0.00801   -0.00071   -0.00026
 28 Pd   -0.00047   -0.02365    0.01103
 29 Au   -0.00369   -0.00997   -0.00645
 30 Au   -0.00626   -0.01545   -0.00079
 31 Pd   -0.01345   -0.00407   -0.00683
 32 Au    0.01228    0.00768    0.00431
 33 Pd    0.01778   -0.00441   -0.01361
 34 Pd    0.01038    0.00601    0.00071
 35 Pd    0.00931    0.00863    0.00849
 36 Pd   -0.01812   -0.01905   -0.01440
 37 Pd   -0.00296   -0.00046    0.01252
 38 Au    0.02337    0.00008    0.00604
 39 Au   -0.00345   -0.00423   -0.02501
 40 Pd   -0.00082    0.01426    0.00558
 41 Pd    0.01619   -0.01626   -0.00886
 42 Au    0.00000   -0.00093   -0.00587
 43 Pd    0.01211    0.00502   -0.00135
 44 Au   -0.00589   -0.00433   -0.01109
 45 Pd   -0.00922    0.00191    0.00460
 46 Pd   -0.00010   -0.01028    0.00217
 47 Pd    0.00173    0.01212    0.00388
 48 Pd   -0.01212   -0.00156    0.00804
 49 Pd   -0.00430    0.00279   -0.00285
 50 Pd    0.00250   -0.01005   -0.00139
 51 Pd    0.01995    0.00694   -0.00232
 52 Pd    0.00038    0.01229    0.00910
 53 Au   -0.00471   -0.00787   -0.00766
 54 Pd    0.00767    0.01030    0.00367
 55 Pd   -0.01195    0.00677    0.00359
 56 Pd    0.01030   -0.00214   -0.01741
 57 Pd    0.01285    0.01325   -0.01094
 58 Pd    0.00663   -0.00969   -0.00867
 59 Pd   -0.01356   -0.01092    0.01176
 60 Pd   -0.01013   -0.00467    0.00852
 61 Pd   -0.00368   -0.01526   -0.02411
 62 Pd    0.01279   -0.00653   -0.00792

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    73.341    73.341   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    299.742   299.742   1.2% |
Hamiltonian:                                43.078     0.190   0.0% |
 Atomic:                                     6.431     5.094   0.0% |
  XC Correction:                             1.338     1.338   0.0% |
 Calculate atomic Hamiltonians:             28.498    28.498   0.1% |
 Communicate:                                0.131     0.131   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.103     0.103   0.0% |
 XC 3D grid:                                 7.723     7.723   0.0% |
LCAO initialization:                       244.586     0.399   0.0% |
 LCAO eigensolver:                          11.343     0.005   0.0% |
  Calculate projections:                     0.153     0.153   0.0% |
  DenseAtomicCorrection:                     0.127     0.127   0.0% |
  Distribute overlap matrix:                 0.025     0.025   0.0% |
  Orbital Layouts:                           2.516     2.516   0.0% |
  Potential matrix:                          8.388     8.388   0.0% |
  Sum over cells:                            0.130     0.130   0.0% |
 LCAO to grid:                             230.549   230.549   0.9% |
 Set positions (LCAO WFS):                   2.295     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:                                     1.308     1.308   0.0% |
  ST tci:                                    0.384     0.384   0.0% |
  mktci:                                     0.088     0.088   0.0% |
PWDescriptor:                                1.254     1.254   0.0% |
Redistribute:                                0.091     0.091   0.0% |
SCF-cycle:                               25272.500   427.850   1.6% ||
 Davidson:                               22063.031  3953.048  15.2% |-----|
  Apply H:                                1862.955  1825.245   7.0% |--|
   HMM T:                                   37.711    37.711   0.1% |
  Subspace diag:                          3397.928     0.051   0.0% |
   calc_h_matrix:                         2449.062   616.516   2.4% ||
    Apply H:                              1832.546  1794.130   6.9% |--|
     HMM T:                                 38.416    38.416   0.1% |
   diagonalize:                             85.885    85.885   0.3% |
   rotate_psi:                             862.930   862.930   3.3% ||
  calc. matrices:                         7579.385  3871.689  14.9% |-----|
   Apply H:                               3707.696  3631.539  13.9% |-----|
    HMM T:                                  76.157    76.157   0.3% |
  diagonalize:                            3562.697  3562.697  13.7% |----|
  rotate_psi:                             1707.017  1707.017   6.6% |--|
 Density:                                 1863.789     0.010   0.0% |
  Atomic density matrices:                   4.282     4.282   0.0% |
  Mix:                                     739.203   739.203   2.8% ||
  Multipole moments:                         0.186     0.186   0.0% |
  Pseudo density:                         1120.109  1120.099   4.3% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              844.103     4.234   0.0% |
  Atomic:                                   93.583    62.156   0.2% |
   XC Correction:                           31.427    31.427   0.1% |
  Calculate atomic Hamiltonians:           566.657   566.657   2.2% ||
  Communicate:                               0.137     0.137   0.0% |
  Poisson:                                   2.245     2.245   0.0% |
  XC 3D grid:                              177.246   177.246   0.7% |
 Orthonormalize:                            73.727     0.004   0.0% |
  calc_s_matrix:                            13.552    13.552   0.1% |
  inverse-cholesky:                          1.106     1.106   0.0% |
  projections:                              39.884    39.884   0.2% |
  rotate_psi_s:                             19.180    19.180   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      98.093    98.093   0.4% |
-------------------------------------------------------------------
Total:                                             26032.688 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 19:11:40 2023
