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

User:   lacmarco@node431.cluster
Date:   Mon Mar 27 11:56:12 2023
Arch:   x86_64
Pid:    39602
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -13577760.494947

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 255.81 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:04:21  -235.460318
iter:   2 12:07:25  -218.226180  -1.30  -1.20
iter:   3 12:10:29  -206.411456  -1.40  -1.27
iter:   4 12:13:33  -218.368958  -0.72  -1.34
iter:   5 12:16:42  -191.148519  -1.26  -1.48
iter:   6 12:19:50  -185.183007  -1.96  -1.77
iter:   7 12:22:56  -184.329760  -2.34  -1.82
iter:   8 12:26:04  -183.356669  -2.17  -1.90
iter:   9 12:29:11  -182.103310  -2.49  -1.97
iter:  10 12:32:16  -181.828839  -2.88  -2.08
iter:  11 12:35:20  -181.698449c -3.03  -2.16
iter:  12 12:38:24  -181.510452c -3.29  -2.24
iter:  13 12:41:28  -181.917804c -2.97  -2.34
iter:  14 12:44:33  -181.594257c -3.23  -2.33
iter:  15 12:47:31  -181.316786  -3.50  -2.45
iter:  16 12:50:45  -181.269285c -3.97  -2.62
iter:  17 12:53:54  -181.250202c -4.06  -2.78
iter:  18 12:57:01  -181.241321c -4.13  -2.89
iter:  19 13:00:06  -181.238877c -4.21  -3.00
iter:  20 13:03:15  -181.249314c -4.67  -3.05
iter:  21 13:06:19  -181.228664c -4.79  -3.01
iter:  22 13:09:27  -181.226015c -4.89  -3.26
iter:  23 13:12:31  -181.224732c -4.89  -3.31
iter:  24 13:15:38  -181.224260c -5.58  -3.45
iter:  25 13:18:44  -181.224093c -5.95  -3.50
iter:  26 13:21:46  -181.227014c -5.57  -3.56
iter:  27 13:24:53  -181.224133c -5.62  -3.46
iter:  28 13:27:57  -181.223765c -6.30  -3.77
iter:  29 13:31:03  -181.223892c -6.36  -3.81
iter:  30 13:34:07  -181.223870c -6.36  -3.91
iter:  31 13:37:10  -181.223837c -6.40  -3.99
iter:  32 13:40:16  -181.223901c -6.66  -4.06c
iter:  33 13:43:24  -181.223728c -6.82  -4.12c
iter:  34 13:46:27  -181.223553c -6.64  -4.24c
iter:  35 13:49:29  -181.223612c -7.24  -4.40c
iter:  36 13:52:37  -181.223565c -7.45c -4.47c

Converged after 36 iterations.

Dipole moment: (-31.926298, 0.358886, 0.046631) |e|*Ang

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

Kinetic:       -306.568181
Potential:      +38.733868
External:        +0.000000
XC:             +92.786755
Entropy (-ST):   -3.515599
Local:           -4.418207
--------------------------
Free energy:   -182.981365
Extrapolated:  -181.223565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51075    1.47276
  0   470     -0.49433    1.40659
  0   471     -0.47477    1.32189
  0   472     -0.45860    1.24764

  1   469     -0.43422    1.13024
  1   470     -0.42729    1.09605
  1   471     -0.41557    1.03774
  1   472     -0.39914    0.95559


Fermi level: -0.40802

No gap

Forces in eV/Ang:
  0 Au   -0.04029   -0.08036   -0.86601
  1 Au   -0.00793    0.12722   -0.65490
  2 Pd    0.29066   -0.05859   -0.23036
  3 Pd    0.22752   -0.12647    0.06494
  4 Pd   -0.13226   -0.20408   -0.04928
  5 Pd    0.29014    0.11953    0.09256
  6 Pd    0.16989    0.08170    0.34204
  7 Au    0.18307    0.33129    0.45604
  8 Pd   -0.01224    0.02967   -0.04396
  9 Pd   -0.05996    0.16408    0.03198
 10 Pd    0.02292   -0.11993   -0.16348
 11 Au   -0.19852    0.00833    0.56111
 12 Pd    0.17317    0.00341   -0.12886
 13 Pd    0.16307   -0.14168   -0.09545
 14 Au    0.03469    0.05670    0.24254
 15 Au    0.10633    0.17719   -0.43455
 16 Pd   -0.03971   -0.16288   -0.11513
 17 Pd    0.05540   -0.06662   -0.05380
 18 Pd    0.07953   -0.13244   -0.31898
 19 Au    0.51580   -0.00864    0.01882
 20 Au   -0.00306   -0.29284   -0.18985
 21 Au   -0.35124   -0.24927    0.00372
 22 Pd   -0.18361   -0.11055    0.21298
 23 Pd    0.01431   -0.26369    0.37053
 24 Pd    0.18813   -0.00024    0.42082
 25 Pd    0.11956    0.06787    0.31805
 26 Pd    0.06270    0.01864    0.06907
 27 Pd    0.03494    0.04276   -0.07279
 28 Pd   -0.13927   -0.00091   -0.11533
 29 Pd   -0.07996   -0.14704   -0.08697
 30 Pd    0.14784    0.04765   -0.22124
 31 Pd   -0.11589    0.01528    0.09433
 32 Pd   -0.07568    0.09802    0.10252
 33 Au   -0.21087    0.01734   -0.44650
 34 Pd   -0.13123    0.24805    0.02461
 35 Pd   -0.22184    0.23308    0.29403
 36 Pd   -0.29908    0.35528    0.22975
 37 Pd    0.18713   -0.17935   -0.13003
 38 Pd   -0.12397    0.04395    0.17158
 39 Pd   -0.03299    0.02244   -0.04502
 40 Pd    0.16969   -0.00011   -0.04628
 41 Pd    0.01247    0.22659    0.11733
 42 Pd   -0.00379    0.01759   -0.09261
 43 Pd   -0.07572   -0.13846   -0.17244
 44 Pd   -0.12495    0.01658   -0.11710
 45 Pd   -0.07658   -0.12445   -0.09802
 46 Pd   -0.01927    0.02771   -0.08284
 47 Pd    0.09794   -0.07456   -0.01707
 48 Pd    0.10346   -0.02714   -0.02745
 49 Pd   -0.21964    0.12486    0.08462
 50 Pd   -0.16034   -0.00725    0.09491
 51 Pd   -0.27388   -0.14136    0.10179
 52 Pd   -0.11118    0.08504    0.25782
 53 Pd    0.13485   -0.01198    0.10243
 54 Pd    0.28592   -0.13941    0.04289
 55 Pd   -0.10476   -0.07627   -0.20914
 56 Pd   -0.21477    0.14823   -0.26558
 57 Pd   -0.02550   -0.34619   -0.31275
 58 Au   -0.08906    0.23636   -0.04343
 59 Pd    0.13973    0.15648    0.04191
 60 Au    0.24696   -0.22358    0.44601
 61 Pd   -0.10693    0.32784    0.08085
 62 Au   -0.20414   -0.01874    0.44881

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.698243   -0.008036    9.913399    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.120244    2.470094    9.934510    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.568867   -0.005859    9.976964    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.981317    2.444725   10.006494    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.364103    3.256088   12.311905    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.987579    0.831077   12.326089    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.556789    3.284666   12.351037    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.139343    0.852253   12.362436    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538576    1.641215   14.629269    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952569    4.112028   14.636863    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379622    1.626255   14.617317    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.776242    4.096453   14.689776    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.232175    4.915085   16.937612    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.812401    2.443204   16.940953    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.962034    2.463042   16.974752    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.550434    4.932463    9.956545    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.954594    7.355828    9.988487    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.382870    4.908082    9.994620    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.804047    7.358873    9.968102    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.266438    8.190376   12.318715    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.795788    5.704584   12.297848    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.342205    8.166314   12.317204    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.940204    5.722813   12.338131    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.378760    6.526623   14.670718    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.814907    9.010340   14.675748    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.226814    6.559779   14.665470    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.639892    9.012229   14.640572    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.380823    0.004276   16.943219    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.619695    7.372025   16.938965    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.531804   -0.014704   16.941800    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.810878    7.376881   16.928373    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.365741    0.001528   10.009433    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.788526    2.467174   10.010252    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.843656    0.001734    9.955350    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.270384    2.482177   10.002461    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.680088    3.299804   12.346235    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.253600    0.854652   12.339808    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.233571    3.258561   12.303830    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.783697    0.823519   12.333990    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.211560    1.640492   14.629163    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.650591    4.095609   14.629037    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.703518    1.660907   14.645398    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.120657    4.097379   14.624404    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.532228    4.900898   16.933254    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.108541    2.459030   16.938788    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.694614    4.902299   16.940696    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.281580    2.460143   16.942213    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.224652    4.907288    9.998293    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.643969    7.369403    9.997255    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.680307    4.927230   10.008462    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.105002    7.371391   10.009491    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.512413    8.177104   12.327011    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.109918    5.742372   12.342614    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.065872    8.190042   12.327075    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.662215    5.719928   12.321121    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.041911    6.545365   14.612751    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.449674    9.025187   14.607107    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.537250    6.518373   14.602390    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.949659    9.034000   14.629322    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.716245    0.015648   16.954689    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.983261    7.349758   16.995099    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.854050    0.032784   16.958582    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.100623    7.370242   16.995379    ( 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 13:57:24  -193.310898  -1.36
iter:   2 14:00:29  -217.680773  -1.38  -1.80
iter:   3 14:03:31  -184.342955  -1.94  -1.57
iter:   4 14:06:38  -182.303682  -2.42  -2.14
iter:   5 14:09:45  -181.961443  -2.99  -2.36
iter:   6 14:12:50  -181.930613c -3.07  -2.46
iter:   7 14:15:59  -181.764824c -3.54  -2.45
iter:   8 14:19:04  -181.617930c -3.39  -2.57
iter:   9 14:22:14  -181.606078c -3.92  -2.83
iter:  10 14:25:22  -181.598910c -4.47  -2.93
iter:  11 14:28:29  -181.590532c -4.65  -2.99
iter:  12 14:31:35  -181.591530c -4.67  -3.10
iter:  13 14:34:39  -181.587809c -4.47  -3.14
iter:  14 14:37:46  -181.586662c -5.16  -3.27
iter:  15 14:40:53  -181.587271c -5.22  -3.38
iter:  16 14:43:57  -181.584232c -5.20  -3.37
iter:  17 14:47:05  -181.583708c -5.43  -3.60
iter:  18 14:50:09  -181.583172c -5.69  -3.68
iter:  19 14:53:11  -181.583058c -6.18  -3.82
iter:  20 14:56:03  -181.583017c -6.22  -3.88
iter:  21 14:59:06  -181.582990c -6.42  -3.96
iter:  22 15:02:21  -181.583124c -6.25  -4.00c
iter:  23 15:05:31  -181.582979c -6.86  -4.11c
iter:  24 15:08:44  -181.583050c -7.01  -4.22c
iter:  25 15:11:57  -181.583054c -7.14  -4.23c
iter:  26 15:15:08  -181.583091c -7.16  -4.30c
iter:  27 15:18:16  -181.583097c -7.31  -4.31c
iter:  28 15:21:22  -181.583155c -7.40  -4.39c
iter:  29 15:24:24  -181.583108c -7.40  -4.45c
iter:  30 15:27:25  -181.583150c -7.50c -4.51c

Converged after 30 iterations.

Dipole moment: (-32.387782, 1.009104, 0.057236) |e|*Ang

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

Kinetic:       -321.936309
Potential:      +51.769527
External:        +0.000000
XC:             +94.766710
Entropy (-ST):   -3.526331
Local:           -4.419913
--------------------------
Free energy:   -183.346316
Extrapolated:  -181.583150

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51167    1.45903
  0   470     -0.49866    1.40616
  0   471     -0.47292    1.29345
  0   472     -0.46241    1.24471

  1   469     -0.44266    1.14988
  1   470     -0.43494    1.11195
  1   471     -0.42015    1.03843
  1   472     -0.40233    0.94940


Fermi level: -0.41246

No gap

Forces in eV/Ang:
  0 Au    0.04644    0.01979   -0.20321
  1 Au    0.00770    0.02311   -0.16550
  2 Pd    0.00790    0.01719   -0.00610
  3 Pd   -0.00102   -0.01651    0.04644
  4 Pd    0.03981    0.01490    0.09165
  5 Pd    0.04738    0.00028    0.02392
  6 Pd   -0.02772    0.10011   -0.10537
  7 Au   -0.11768   -0.07629   -0.21406
  8 Pd    0.14417    0.07145    0.19083
  9 Pd    0.02878   -0.06074    0.13112
 10 Pd   -0.07043    0.06310    0.06305
 11 Au   -0.06646    0.02170    0.11935
 12 Pd    0.14151   -0.01909   -0.00217
 13 Pd    0.05982   -0.10743    0.00691
 14 Au    0.02507   -0.02295    0.06375
 15 Au   -0.02583   -0.01639   -0.14073
 16 Pd   -0.02716   -0.02561   -0.04645
 17 Pd   -0.00874   -0.03733   -0.02866
 18 Pd    0.05932   -0.00473   -0.06296
 19 Au   -0.09945   -0.01600   -0.01045
 20 Au    0.07430   -0.07123    0.10162
 21 Au    0.10552    0.11128   -0.08009
 22 Pd   -0.05593   -0.11755   -0.02557
 23 Pd    0.00583   -0.02729    0.16144
 24 Pd   -0.02069   -0.05414   -0.03490
 25 Pd   -0.00665   -0.05535   -0.08262
 26 Pd    0.04249    0.03748    0.05368
 27 Pd   -0.00001    0.02772   -0.04963
 28 Pd    0.01369    0.00971   -0.02611
 29 Pd    0.04321    0.02414    0.01936
 30 Pd    0.04749   -0.00417   -0.00285
 31 Pd   -0.02126   -0.01533    0.07156
 32 Pd   -0.01961    0.02266    0.06864
 33 Au   -0.04559    0.01147   -0.14297
 34 Pd    0.02177    0.01613    0.00756
 35 Pd    0.09002    0.01889   -0.05129
 36 Pd    0.01840   -0.00925   -0.17224
 37 Pd   -0.09141    0.04024    0.09372
 38 Pd    0.04016    0.00061   -0.07886
 39 Pd   -0.06456    0.11899    0.00504
 40 Pd   -0.08221    0.01526   -0.00703
 41 Pd   -0.01083    0.07128    0.09610
 42 Pd    0.00273   -0.00966   -0.00275
 43 Pd   -0.08641   -0.02067   -0.11661
 44 Pd   -0.01601    0.01005   -0.05838
 45 Pd   -0.01141   -0.03151   -0.07995
 46 Pd   -0.02153    0.01348   -0.03121
 47 Pd    0.05150    0.00575   -0.03316
 48 Pd    0.04603   -0.02815   -0.03697
 49 Pd   -0.00902    0.03996    0.05813
 50 Pd   -0.07859   -0.01778    0.06705
 51 Pd   -0.09345    0.04184   -0.07142
 52 Pd    0.00740   -0.07123   -0.08335
 53 Pd    0.06980    0.00715    0.00628
 54 Pd   -0.03179   -0.01871    0.02995
 55 Pd    0.01835    0.03384    0.06797
 56 Pd   -0.02457   -0.07645    0.06810
 57 Pd   -0.02790    0.06332    0.15985
 58 Au   -0.02261   -0.08575    0.16886
 59 Pd   -0.01504    0.05402    0.04417
 60 Au   -0.02364   -0.02324    0.13274
 61 Pd   -0.00802    0.00631    0.00158
 62 Au    0.01881    0.00938    0.08609

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.702572   -0.006979    9.881466    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.120946    2.474083    9.909131    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.573311   -0.004800    9.973459    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.984047    2.441431   10.012135    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.366598    3.255095   12.320826    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.996124    0.832595   12.329730    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.556023    3.296099   12.344336    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.129381    0.848444   12.345849    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.553423    1.649018   14.648575    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954816    4.107754   14.650903    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372580    1.631326   14.621840    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.766854    4.098814   14.709185    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.249056    4.913141   16.935780    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.820657    2.430262   16.940482    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.965075    2.461361   16.984406    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.549071    4.932966    9.936489    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.951273    7.351134    9.982220    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.382651    4.903368    9.990968    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.811210    7.356730    9.957576    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.262519    8.188603   12.317862    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.803480    5.693524   12.306055    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.348806    8.174785   12.308918    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.932097    5.709206   12.338124    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.379545    6.520498   14.692131    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.815099    9.004704   14.677360    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.227612    6.554866   14.660838    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.645095    9.016361   14.647017    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.381257    0.007693   16.937149    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.619385    7.373024   16.934811    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.535304   -0.014025   16.942730    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.817661    7.377042   16.925319    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.362085    0.000123   10.018053    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.785543    2.470753   10.018671    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.836285    0.003143    9.934912    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.271014    2.486946   10.003554    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.686689    3.304674   12.344562    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.251787    0.858117   12.324751    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.226393    3.260512   12.311960    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.786330    0.824130   12.327924    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.204432    1.653152   14.629127    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.644152    4.097195   14.627729    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702546    1.671147   14.656859    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.120894    4.096594   14.622964    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.522295    4.897022   16.918973    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.105319    2.460282   16.931256    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.692473    4.897470   16.931156    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.279100    2.461891   16.937934    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.231231    4.906957    9.994630    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.650046    7.366136    9.993067    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.676632    4.932943   10.015564    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.094827    7.369451   10.017649    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.499278    8.179696   12.320849    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.109302    5.736021   12.337155    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.074815    8.190637   12.329006    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.662471    5.716243   12.324772    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.042515    6.547935   14.617216    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.444441    9.019081   14.610883    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.534030    6.520646   14.615124    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.946198    9.028024   14.646349    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.716421    0.023218   16.959806    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.983879    7.344555   17.014467    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.851883    0.037525   16.959755    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.100035    7.370984   17.009928    ( 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 15:32:18  -183.482237  -2.27
iter:   2 15:35:26  -191.844746  -2.06  -2.19
iter:   3 15:38:33  -182.131117  -2.53  -1.85
iter:   4 15:41:41  -181.700869  -3.27  -2.52
iter:   5 15:44:49  -181.669688c -3.90  -2.90
iter:   6 15:47:57  -181.654695c -4.19  -3.02
iter:   7 15:51:02  -181.648044c -4.59  -3.14
iter:   8 15:54:07  -181.646575c -4.67  -3.28
iter:   9 15:57:12  -181.645571c -5.08  -3.34
iter:  10 16:00:17  -181.644951c -5.60  -3.44
iter:  11 16:03:25  -181.643966c -5.59  -3.47
iter:  12 16:06:35  -181.643340c -5.65  -3.64
iter:  13 16:09:44  -181.643240c -5.61  -3.74
iter:  14 16:12:52  -181.643102c -6.31  -3.82
iter:  15 16:15:57  -181.643211c -6.40  -3.91
iter:  16 16:19:04  -181.643237c -6.33  -3.84
iter:  17 16:22:13  -181.642777c -6.26  -3.89
iter:  18 16:25:22  -181.642687c -6.62  -4.09c
iter:  19 16:28:30  -181.642686c -6.96  -4.21c
iter:  20 16:31:41  -181.642651c -6.78  -4.31c
iter:  21 16:34:51  -181.642686c -7.25  -4.46c
iter:  22 16:38:15  -181.642735c -7.14  -4.41c
iter:  23 16:41:25  -181.642693c -7.68c -4.44c

Converged after 23 iterations.

Dipole moment: (-32.372295, -0.188169, 0.061989) |e|*Ang

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

Kinetic:       -324.961995
Potential:      +54.239628
External:        +0.000000
XC:             +95.314450
Entropy (-ST):   -3.522017
Local:           -4.473767
--------------------------
Free energy:   -183.403702
Extrapolated:  -181.642693

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51362    1.45457
  0   470     -0.50303    1.41157
  0   471     -0.47656    1.29598
  0   472     -0.46576    1.24598

  1   469     -0.44538    1.14812
  1   470     -0.43735    1.10864
  1   471     -0.42326    1.03862
  1   472     -0.40562    0.95048


Fermi level: -0.41553

No gap

Forces in eV/Ang:
  0 Au    0.00576   -0.00159   -0.14592
  1 Au    0.00712    0.00947   -0.10331
  2 Pd   -0.01311    0.00971    0.00569
  3 Pd   -0.02366    0.00456    0.03360
  4 Pd    0.01861    0.03251    0.08979
  5 Pd   -0.07264   -0.01167    0.05067
  6 Pd   -0.04793   -0.04212   -0.08250
  7 Au   -0.00481    0.02923   -0.06831
  8 Pd   -0.00415    0.00321   -0.03112
  9 Pd    0.00029   -0.01669    0.06971
 10 Pd    0.00285    0.02865    0.04031
 11 Au   -0.04065    0.02815    0.09072
 12 Pd    0.09173   -0.00527    0.03762
 13 Pd    0.02428   -0.05627    0.05970
 14 Au    0.02979    0.00479    0.11410
 15 Au   -0.02561   -0.01939   -0.11286
 16 Pd   -0.00300    0.01490   -0.00539
 17 Pd    0.00923   -0.00488    0.01139
 18 Pd    0.02933   -0.01703   -0.00200
 19 Au   -0.03097    0.00242   -0.01879
 20 Au   -0.04466    0.03756    0.04375
 21 Au   -0.01499   -0.01190   -0.02893
 22 Pd    0.03028    0.02913   -0.00063
 23 Pd   -0.04266    0.02028    0.03394
 24 Pd   -0.03012    0.02818   -0.08444
 25 Pd    0.00345   -0.02361   -0.07684
 26 Pd   -0.01737   -0.00051   -0.02547
 27 Pd    0.00982    0.00029   -0.00027
 28 Pd    0.02943    0.00683   -0.00284
 29 Pd    0.01793    0.01730    0.03985
 30 Pd    0.03308    0.00093    0.03936
 31 Pd   -0.00984   -0.01653    0.02140
 32 Pd    0.00457    0.01788    0.03346
 33 Au    0.00905   -0.00216   -0.10771
 34 Pd    0.02047   -0.00448    0.00197
 35 Pd    0.05942   -0.04780   -0.05177
 36 Pd    0.02794   -0.06381   -0.07742
 37 Pd   -0.03489    0.02478    0.07001
 38 Pd    0.05104   -0.00359   -0.02108
 39 Pd   -0.01654   -0.00815   -0.05106
 40 Pd   -0.04870    0.01619   -0.04558
 41 Pd    0.00019   -0.03661   -0.05837
 42 Pd   -0.00616    0.00429   -0.05289
 43 Pd   -0.06574   -0.01056   -0.02980
 44 Pd    0.00825    0.00658    0.01165
 45 Pd    0.01405    0.00019   -0.04225
 46 Pd   -0.01518    0.00282    0.01661
 47 Pd    0.01137    0.01022   -0.01518
 48 Pd    0.00165   -0.00194   -0.00830
 49 Pd    0.01497    0.00142    0.00362
 50 Pd   -0.02628   -0.01318    0.00529
 51 Pd    0.07498    0.02952   -0.01784
 52 Pd    0.02823   -0.02641   -0.03119
 53 Pd   -0.05516   -0.01855    0.03043
 54 Pd   -0.02693    0.03113    0.02381
 55 Pd    0.02783    0.01177    0.04196
 56 Pd    0.03020   -0.01710    0.06439
 57 Pd   -0.00675    0.06680    0.07875
 58 Au   -0.00075   -0.02296   -0.00047
 59 Pd   -0.00776    0.00883    0.04204
 60 Au   -0.02260    0.00115    0.11508
 61 Pd    0.01469   -0.04676    0.00872
 62 Au    0.01567    0.00911    0.06953

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.705158   -0.007175    9.840974    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.122247    2.477990    9.878959    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.575100   -0.003248    9.971373    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983179    2.439865   10.019916    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.369671    3.258164   12.337546    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.991234    0.832287   12.339204    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549738    3.295748   12.331330    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.125152    0.852763   12.330991    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.559566    1.653225   14.652707    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955551    4.104318   14.667541    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369889    1.637093   14.628788    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.755588    4.103990   14.734282    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.270957    4.911512   16.939622    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.828850    2.415442   16.948310    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.970947    2.461598   17.006599    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.545364    4.931407    9.908624    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.949095    7.350207    9.977923    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.384189    4.900131    9.990628    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.819157    7.352554    9.950667    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.259173    8.188090   12.314876    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.800570    5.692203   12.315038    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.347701    8.175557   12.300981    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.931698    5.706531   12.339229    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.373853    6.519120   14.708913    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.811916    9.006170   14.668331    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.229147    6.549601   14.649459    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.645336    9.018286   14.646700    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.383065    0.009541   16.933917    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.622688    7.374458   16.931849    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539036   -0.012053   16.948395    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.826358    7.377516   16.928331    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.358342   -0.002811   10.025612    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.784406    2.475516   10.027917    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.833020    0.003576    9.907546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.273506    2.489885   10.004477    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.697008    3.301347   12.338009    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.253288    0.852533   12.308012    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.219139    3.263960   12.325019    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.794175    0.824142   12.323078    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.198602    1.657911   14.621518    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.635155    4.100250   14.620317    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702199    1.671855   14.654385    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.120097    4.096949   14.614180    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.507864    4.892947   16.907172    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.104324    2.461895   16.928817    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.693079    4.894584   16.920157    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.275672    2.463254   16.937892    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.236433    4.907854    9.990672    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.653652    7.364206    9.989799    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.675862    4.936470   10.019817    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.085482    7.366626   10.022684    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.502490    8.184331   12.316032    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.112451    5.729791   12.331620    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.071746    8.188176   12.334841    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.660327    5.718244   12.330110    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.046201    6.550376   14.624118    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.445174    9.014657   14.620376    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.531439    6.529342   14.630523    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.944002    9.023314   14.653845    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.716172    0.028839   16.968432    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.982304    7.341076   17.042400    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.852400    0.034823   16.962000    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.100869    7.372528   17.029120    ( 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 16:45:57  -182.492092  -2.45
iter:   2 16:49:03  -186.677272  -2.41  -2.36
iter:   3 16:52:08  -181.954688  -2.77  -2.00
iter:   4 16:55:16  -181.703275  -3.66  -2.64
iter:   5 16:58:27  -181.695002c -4.22  -3.07
iter:   6 17:01:34  -181.687989c -4.63  -3.11
iter:   7 17:04:43  -181.683821c -4.86  -3.22
iter:   8 17:07:53  -181.683213c -4.90  -3.37
iter:   9 17:11:03  -181.682997c -5.32  -3.46
iter:  10 17:14:12  -181.682293c -5.71  -3.52
iter:  11 17:17:21  -181.681521c -5.56  -3.57
iter:  12 17:20:31  -181.681179c -5.82  -3.77
iter:  13 17:23:42  -181.680871c -5.90  -3.86
iter:  14 17:26:53  -181.680847c -6.49  -3.96
iter:  15 17:30:05  -181.680865c -6.58  -4.05c
iter:  16 17:33:15  -181.680669c -6.62  -3.95
iter:  17 17:36:24  -181.680416c -6.47  -4.11c
iter:  18 17:39:34  -181.680417c -6.89  -4.26c
iter:  19 17:42:44  -181.680422c -7.30  -4.39c
iter:  20 17:45:52  -181.680431c -7.13  -4.44c
iter:  21 17:49:25  -181.680468c -7.49c -4.56c

Converged after 21 iterations.

Dipole moment: (-32.130918, -0.606629, 0.065458) |e|*Ang

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

Kinetic:       -329.492905
Potential:      +57.964710
External:        +0.000000
XC:             +96.087744
Entropy (-ST):   -3.509958
Local:           -4.485038
--------------------------
Free energy:   -183.435447
Extrapolated:  -181.680468

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51504    1.44726
  0   470     -0.50742    1.41625
  0   471     -0.48124    1.30251
  0   472     -0.46830    1.24262

  1   469     -0.44778    1.14394
  1   470     -0.43943    1.10283
  1   471     -0.42678    1.03994
  1   472     -0.40859    0.94907


Fermi level: -0.41879

No gap

Forces in eV/Ang:
  0 Au   -0.00387   -0.01886   -0.05417
  1 Au   -0.00871   -0.02410   -0.05928
  2 Pd   -0.02833    0.00404    0.00170
  3 Pd   -0.00922    0.01503    0.03568
  4 Pd   -0.02958    0.01114    0.04998
  5 Pd   -0.03641    0.00246    0.02440
  6 Pd    0.01715   -0.02937   -0.04227
  7 Au    0.00335   -0.00090   -0.04363
  8 Pd   -0.05921   -0.01180   -0.05338
  9 Pd   -0.05386    0.01371   -0.00903
 10 Pd    0.03169   -0.02097    0.02959
 11 Au    0.00774    0.02533    0.07680
 12 Pd    0.02349    0.01851    0.03895
 13 Pd    0.00641   -0.00927    0.06480
 14 Au    0.00077    0.00594    0.07219
 15 Au    0.01834    0.01064   -0.03251
 16 Pd    0.00593    0.01298    0.00058
 17 Pd   -0.00307    0.01712    0.04482
 18 Pd   -0.01210   -0.00723    0.02325
 19 Au   -0.03243    0.02215   -0.03390
 20 Au   -0.06357    0.05293   -0.01106
 21 Au   -0.01701   -0.00808   -0.02709
 22 Pd   -0.00449    0.03753    0.00365
 23 Pd   -0.04992    0.06606   -0.00494
 24 Pd   -0.01967    0.03515   -0.03131
 25 Pd   -0.02333    0.03255    0.01389
 26 Pd   -0.04631   -0.01468   -0.02576
 27 Pd    0.00200   -0.01867    0.03103
 28 Pd    0.02256    0.01197   -0.00333
 29 Pd   -0.00698    0.01103   -0.00138
 30 Pd    0.01723    0.01829    0.00118
 31 Pd    0.00855    0.00268    0.01888
 32 Pd    0.01841   -0.00062    0.02420
 33 Au    0.02081   -0.00639   -0.04304
 34 Pd    0.00492   -0.01722    0.00849
 35 Pd   -0.03620   -0.04014   -0.04762
 36 Pd    0.02449   -0.05146   -0.04046
 37 Pd    0.02985    0.01649   -0.00039
 38 Pd   -0.00656   -0.03814    0.00540
 39 Pd    0.02799   -0.06770   -0.02564
 40 Pd    0.01106   -0.02926   -0.04179
 41 Pd   -0.02010   -0.06099   -0.08502
 42 Pd   -0.00768   -0.00531   -0.07503
 43 Pd   -0.02462   -0.00135    0.04545
 44 Pd    0.02156   -0.01483    0.00793
 45 Pd    0.02842    0.01384   -0.01402
 46 Pd    0.00729   -0.02362   -0.00774
 47 Pd   -0.02092    0.00501    0.03607
 48 Pd   -0.03249    0.01119    0.00698
 49 Pd    0.01183   -0.02647   -0.02336
 50 Pd    0.03505    0.00754   -0.00813
 51 Pd    0.05458    0.00560    0.00057
 52 Pd    0.05468    0.03898    0.00865
 53 Pd   -0.02514   -0.00526    0.03824
 54 Pd    0.00361    0.00892   -0.02341
 55 Pd    0.03500    0.00159    0.00238
 56 Pd    0.02978    0.02440    0.00110
 57 Pd    0.01100    0.02921   -0.01449
 58 Au    0.03205    0.01904   -0.03903
 59 Pd    0.00778   -0.02743   -0.00686
 60 Au    0.00547    0.01961    0.05510
 61 Pd    0.03904   -0.05407    0.00962
 62 Au    0.00309    0.00255    0.05286

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.706672   -0.009509    9.812411    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121642    2.476894    9.854602    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.572781   -0.001868    9.970122    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.982250    2.440621   10.028847    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.367301    3.260518   12.352242    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.986878    0.832885   12.346507    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549847    3.294732   12.319297    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121370    0.852684   12.315324    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.557440    1.655076   14.652051    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948959    4.103845   14.675394    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371457    1.637477   14.636445    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.750646    4.109782   14.757875    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.285679    4.913030   16.945799    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.834512    2.405989   16.959684    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.973712    2.461986   17.026099    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.546312    4.932431    9.890069    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.948332    7.350504    9.974974    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.384141    4.900220    9.995761    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.821913    7.349734    9.948990    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.252179    8.190518   12.308979    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.793000    5.696221   12.318730    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.347086    8.177230   12.292404    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.928777    5.707147   12.339939    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.365353    6.526324   14.719245    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.808124    9.009922   14.661357    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.226524    6.551063   14.646346    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.640397    9.017998   14.644795    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.384004    0.008456   16.935564    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.626854    7.376850   16.929368    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.540264   -0.009620   16.950280    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.833274    7.380223   16.928709    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.357413   -0.003755   10.032959    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.785821    2.477855   10.036467    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.832955    0.003209    9.887581    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.275227    2.489588   10.006237    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.697183    3.295956   12.328687    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.256843    0.844390   12.292783    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.218891    3.267993   12.331400    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796521    0.818983   12.320499    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.198693    1.653534   14.615609    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.631973    4.097575   14.611863    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.699011    1.666337   14.644952    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.118850    4.096087   14.600668    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.497203    4.890490   16.905909    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.106186    2.460675   16.927111    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.696665    4.894330   16.912160    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.274935    2.460866   16.935646    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.236932    4.908784    9.993438    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.651901    7.364258    9.988590    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.676373    4.935415   10.019839    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.084687    7.366255   10.025360    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.507545    8.187373   12.312808    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.120935    5.731431   12.329395    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.069738    8.186857   12.342451    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.660051    5.719154   12.329513    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052454    6.552131   14.627989    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.448205    9.014857   14.624714    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.531272    6.536971   14.637087    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.946858    9.022659   14.655582    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.717137    0.028805   16.971573    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.982591    7.341399   17.063916    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.857448    0.027589   16.964313    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.101524    7.373584   17.046250    ( 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 17:53:56  -182.009745  -2.69
iter:   2 17:57:03  -183.482351  -2.86  -2.56
iter:   3 18:00:13  -181.852630  -3.14  -2.19
iter:   4 18:03:16  -181.709989  -4.09  -2.77
iter:   5 18:06:18  -181.707136c -4.62  -3.23
iter:   6 18:09:26  -181.703274c -4.91  -3.29
iter:   7 18:12:33  -181.702099c -4.97  -3.42
iter:   8 18:15:41  -181.701901c -5.48  -3.56
iter:   9 18:18:47  -181.702464c -5.72  -3.60
iter:  10 18:21:55  -181.701155c -5.76  -3.57
iter:  11 18:25:02  -181.701095c -5.78  -3.74
iter:  12 18:28:08  -181.700694c -6.11  -3.95
iter:  13 18:31:12  -181.700689c -6.51  -4.00
iter:  14 18:34:21  -181.700672c -6.73  -4.09c
iter:  15 18:37:27  -181.700709c -6.75  -4.13c
iter:  16 18:40:37  -181.700561c -6.79  -4.04c
iter:  17 18:43:46  -181.700488c -6.85  -4.28c
iter:  18 18:47:00  -181.700471c -7.27  -4.40c
iter:  19 18:50:09  -181.700458c -7.43c -4.47c

Converged after 19 iterations.

Dipole moment: (-32.031807, -0.317978, 0.063796) |e|*Ang

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

Kinetic:       -333.010602
Potential:      +60.887926
External:        +0.000000
XC:             +96.663301
Entropy (-ST):   -3.500868
Local:           -4.490649
--------------------------
Free energy:   -183.450892
Extrapolated:  -181.700458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51676    1.44262
  0   470     -0.50987    1.41450
  0   471     -0.48548    1.30865
  0   472     -0.47059    1.23984

  1   469     -0.45029    1.14216
  1   470     -0.44110    1.09686
  1   471     -0.43020    1.04264
  1   472     -0.41086    0.94602


Fermi level: -0.42167

No gap

Forces in eV/Ang:
  0 Au   -0.01268   -0.02213   -0.01311
  1 Au   -0.00290   -0.01113   -0.02224
  2 Pd   -0.01209    0.00419   -0.02288
  3 Pd    0.00776    0.01394    0.01583
  4 Pd    0.00055   -0.00159    0.04182
  5 Pd   -0.00669    0.00254    0.01311
  6 Pd    0.00144   -0.01998   -0.01683
  7 Au    0.01539    0.02316   -0.01363
  8 Pd   -0.05614   -0.00619   -0.04236
  9 Pd   -0.04248    0.01284   -0.02025
 10 Pd    0.02231   -0.01615    0.03803
 11 Au    0.00867    0.01336    0.02092
 12 Pd   -0.00038    0.02239    0.03361
 13 Pd    0.00445    0.00603    0.04268
 14 Au   -0.01230    0.00308    0.00351
 15 Au    0.01291    0.00295    0.01608
 16 Pd    0.01032    0.00733   -0.00837
 17 Pd   -0.00773    0.00863    0.04046
 18 Pd   -0.03415   -0.00090   -0.00041
 19 Au    0.01481    0.00270   -0.00444
 20 Au   -0.03451    0.00848    0.02790
 21 Au   -0.02774   -0.00985   -0.01106
 22 Pd   -0.01124    0.03317    0.00769
 23 Pd   -0.02974    0.04016   -0.02375
 24 Pd    0.00045    0.03100   -0.00256
 25 Pd   -0.01483    0.02932    0.02911
 26 Pd   -0.03338   -0.01130   -0.01244
 27 Pd   -0.00220   -0.02083    0.03533
 28 Pd    0.01450    0.01022    0.00563
 29 Pd   -0.01222    0.00814   -0.01657
 30 Pd    0.00230    0.02314   -0.00270
 31 Pd    0.01017    0.00916    0.01251
 32 Pd    0.01002   -0.00855    0.02278
 33 Au    0.01315   -0.00052    0.00273
 34 Pd   -0.01072   -0.02182   -0.01254
 35 Pd   -0.03017   -0.01034   -0.03872
 36 Pd   -0.01409   -0.02367   -0.02342
 37 Pd    0.00203   -0.00370   -0.00823
 38 Pd   -0.01907   -0.01302    0.01652
 39 Pd    0.01723   -0.04247    0.00030
 40 Pd    0.03146   -0.02137   -0.00146
 41 Pd   -0.00225   -0.02943   -0.06196
 42 Pd   -0.01250   -0.01675   -0.04642
 43 Pd    0.00841    0.00770    0.05314
 44 Pd    0.00577   -0.01919   -0.01460
 45 Pd    0.02029   -0.00017   -0.00577
 46 Pd    0.02928   -0.02301   -0.02553
 47 Pd   -0.03106   -0.00392    0.04307
 48 Pd   -0.01733    0.01214    0.01567
 49 Pd    0.02229   -0.01966   -0.02720
 50 Pd    0.03406    0.01335   -0.00710
 51 Pd    0.02351    0.00517    0.00329
 52 Pd    0.01531    0.03362    0.00160
 53 Pd   -0.02204   -0.00864    0.01731
 54 Pd    0.01919    0.02026   -0.01382
 55 Pd    0.01190   -0.00999   -0.01553
 56 Pd    0.01259    0.02134   -0.00205
 57 Pd    0.01144    0.00278   -0.00784
 58 Au    0.02242    0.01343   -0.04369
 59 Pd    0.02415   -0.02801   -0.01697
 60 Au    0.01272    0.01115    0.00659
 61 Pd    0.03177   -0.03318    0.01296
 62 Au    0.00575   -0.00282    0.02118

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.706106   -0.013308    9.795226    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121269    2.475544    9.838785    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.570414   -0.000387    9.966030    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.982961    2.442646   10.035355    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.367633    3.261593   12.366080    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.984573    0.833369   12.351976    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.548963    3.292677   12.310163    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.120457    0.855481   12.303857    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.550849    1.656098   14.648457    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.940996    4.104394   14.678180    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374071    1.636656   14.646237    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.748483    4.114390   14.772120    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.294184    4.916479   16.953222    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.838496    2.401120   16.970565    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.973595    2.462255   17.035523    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.547771    4.932710    9.882342    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.949101    7.351336    9.971765    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.382957    4.900737   10.003080    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.819112    7.348313    9.946960    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.250434    8.191370   12.306092    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.786193    5.697703   12.326568    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.344142    8.177946   12.286220    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.925452    5.710559   12.340998    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.357747    6.534206   14.722505    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.806367    9.015196   14.657273    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.223494    6.554636   14.647397    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.634403    9.016895   14.643003    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.384120    0.005498   16.940478    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.630914    7.379414   16.928878    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539782   -0.007041   16.949201    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.837186    7.384549   16.928788    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.358059   -0.003159   10.038804    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.787415    2.478008   10.044380    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.834069    0.003219    9.877415    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.274712    2.486573   10.005017    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.695054    3.292584   12.318447    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.256268    0.837473   12.280418    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.216997    3.269616   12.334770    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.795733    0.815458   12.320591    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.199861    1.647872   14.613194    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633692    4.094044   14.608286    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.697536    1.661158   14.633670    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.116515    4.093153   14.588622    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.492651    4.890290   16.910901    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.107346    2.457671   16.923343    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.700779    4.893536   16.906677    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.278564    2.456947   16.930658    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.233532    4.908663    9.999995    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.649703    7.365554    9.989793    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.679841    4.932960   10.016889    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.087668    7.367652   10.026483    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.511814    8.190204   12.310813    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.126269    5.735386   12.327120    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.066337    8.184982   12.348015    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.662121    5.722556   12.328184    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.056816    6.551876   14.628516    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.450864    9.016593   14.627757    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.532327    6.541605   14.641824    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.950634    9.022729   14.652542    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.720837    0.025772   16.971406    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.984024    7.342611   17.075890    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.863808    0.020014   16.967213    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.103044    7.373764   17.057592    ( 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 18:54:42  -181.879072  -2.84
iter:   2 18:57:48  -181.952337  -3.26  -2.71
iter:   3 19:00:57  -181.967491c -3.55  -2.65
iter:   4 19:04:08  -181.717038c -4.15  -2.58
iter:   5 19:07:18  -181.713843c -4.81  -3.28
iter:   6 19:10:26  -181.711967c -5.00  -3.39
iter:   7 19:13:37  -181.710604c -5.11  -3.49
iter:   8 19:16:47  -181.710678c -5.56  -3.63
iter:   9 19:19:56  -181.710812c -5.82  -3.72
iter:  10 19:23:04  -181.711676c -5.75  -3.70
iter:  11 19:26:15  -181.710040c -5.86  -3.63
iter:  12 19:29:33  -181.710040c -6.30  -3.99
iter:  13 19:32:40  -181.709889c -6.62  -4.04c
iter:  14 19:35:51  -181.709910c -6.88  -4.10c
iter:  15 19:39:02  -181.709875c -6.78  -4.17c
iter:  16 19:42:10  -181.710002c -6.71  -4.15c
iter:  17 19:45:20  -181.709780c -6.93  -4.10c
iter:  18 19:48:30  -181.709797c -7.25  -4.41c
iter:  19 19:51:40  -181.709758c -7.48c -4.48c

Converged after 19 iterations.

Dipole moment: (-31.795370, 0.362257, 0.063201) |e|*Ang

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

Kinetic:       -334.591385
Potential:      +62.178974
External:        +0.000000
XC:             +96.950184
Entropy (-ST):   -3.495643
Local:           -4.499709
--------------------------
Free energy:   -183.457579
Extrapolated:  -181.709758

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51753    1.44142
  0   470     -0.51078    1.41386
  0   471     -0.48745    1.31277
  0   472     -0.47140    1.23867

  1   469     -0.45120    1.14144
  1   470     -0.44102    1.09122
  1   471     -0.43124    1.04255
  1   472     -0.41149    0.94390


Fermi level: -0.42273

No gap

Forces in eV/Ang:
  0 Au   -0.00384   -0.00517    0.00713
  1 Au   -0.00263   -0.00759   -0.00756
  2 Pd    0.00205   -0.00124   -0.01895
  3 Pd    0.01749    0.00502    0.00637
  4 Pd   -0.00516   -0.01662    0.02325
  5 Pd    0.01391    0.00580    0.00172
  6 Pd    0.00287    0.00559    0.00488
  7 Au    0.00830   -0.00599   -0.01342
  8 Pd   -0.01185    0.00089   -0.02851
  9 Pd   -0.02055    0.00717   -0.02043
 10 Pd    0.00018   -0.01124    0.03324
 11 Au    0.01490   -0.00406    0.02041
 12 Pd   -0.00806    0.00948    0.00485
 13 Pd    0.01193    0.00893    0.00598
 14 Au   -0.01034   -0.00088   -0.03560
 15 Au    0.00523    0.00129    0.03205
 16 Pd   -0.00197   -0.00398   -0.01921
 17 Pd   -0.00426   -0.00175    0.03911
 18 Pd   -0.02143   -0.00431    0.00748
 19 Au   -0.00882    0.00004   -0.00537
 20 Au    0.00816    0.00814    0.02360
 21 Au    0.01705    0.00166   -0.00387
 22 Pd   -0.01513    0.00846    0.00960
 23 Pd    0.00183    0.00453   -0.02127
 24 Pd    0.00900    0.01034   -0.01243
 25 Pd    0.00526    0.00115    0.03477
 26 Pd    0.00749    0.00239    0.01376
 27 Pd   -0.00045   -0.01206    0.02205
 28 Pd    0.01048    0.00325    0.00170
 29 Pd    0.00197    0.00528   -0.01751
 30 Pd   -0.00497    0.01153   -0.00606
 31 Pd    0.00458    0.00403    0.00935
 32 Pd   -0.00376   -0.00888    0.01780
 33 Au   -0.00529   -0.00294    0.01523
 34 Pd   -0.01436   -0.00677   -0.02787
 35 Pd   -0.03601    0.01765   -0.02925
 36 Pd   -0.02412    0.01562   -0.00003
 37 Pd    0.01109   -0.01137    0.00066
 38 Pd   -0.02443   -0.00143    0.03025
 39 Pd    0.00396   -0.00558    0.02043
 40 Pd    0.01196    0.00282    0.01147
 41 Pd   -0.00694   -0.00227   -0.04204
 42 Pd   -0.00296    0.00240   -0.00671
 43 Pd    0.02273    0.00318    0.02400
 44 Pd   -0.00318   -0.00617   -0.02836
 45 Pd    0.00972   -0.00593   -0.00584
 46 Pd    0.02435   -0.01562   -0.03466
 47 Pd   -0.01576    0.00057    0.05036
 48 Pd   -0.00068    0.00015    0.01468
 49 Pd    0.00520   -0.00024   -0.02055
 50 Pd    0.01454    0.01420   -0.00425
 51 Pd   -0.02541    0.00057    0.00805
 52 Pd   -0.01612    0.01671   -0.00078
 53 Pd    0.01101    0.00427   -0.00227
 54 Pd    0.00973   -0.00802   -0.00301
 55 Pd   -0.00536   -0.00920   -0.00730
 56 Pd   -0.00926    0.00300    0.00186
 57 Pd   -0.01048   -0.01690    0.00018
 58 Au   -0.00282    0.01521   -0.02213
 59 Pd    0.01688   -0.01866   -0.02167
 60 Au    0.01513    0.00211   -0.01932
 61 Pd    0.01731   -0.00266    0.00182
 62 Au    0.00375   -0.00611   -0.00969

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.705467   -0.015241    9.790267    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.120792    2.473918    9.832364    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.569468    0.000034    9.962484    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.985122    2.444155   10.038603    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.367048    3.260145   12.374324    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.984819    0.834147   12.354284    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.548793    3.292288   12.306961    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121118    0.855453   12.297492    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546841    1.656451   14.643085    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.935498    4.105384   14.676667    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375115    1.635028   14.654207    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.749746    4.115610   14.779872    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.296319    4.918887   16.956731    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.841371    2.400503   16.975576    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.972349    2.462246   17.034721    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.548814    4.932800    9.883618    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.949128    7.351360    9.968292    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.382019    4.900804   10.010917    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.815453    7.347253    9.947705    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.247929    8.191816   12.304128    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.784480    5.700034   12.332415    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.345556    8.178458   12.283434    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.922700    5.713224   12.342456    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.355040    6.538005   14.720609    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.806562    9.018587   14.653355    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.223021    6.555926   14.651729    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633079    9.016755   14.643897    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.384141    0.002837   16.945166    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633980    7.380758   16.928991    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.540012   -0.005262   16.946841    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.837944    7.387501   16.928406    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.358950   -0.002532   10.042034    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.787619    2.476912   10.049463    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.834061    0.002764    9.875682    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.272909    2.484425   10.001017    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.689897    3.293151   12.310576    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.253463    0.836416   12.275690    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.217747    3.269010   12.336399    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.792605    0.813858   12.324397    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.200863    1.644864   14.614708    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.635464    4.093216   14.608172    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.696011    1.658463   14.623633    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.115320    4.092542   14.583261    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.493744    4.890677   16.915869    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.107574    2.455854   16.918641    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.703666    4.892697   16.903938    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.282871    2.453508   16.924643    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.230257    4.908852   10.008842    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.648644    7.366056    9.992119    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.681922    4.931906   10.013067    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.090711    7.369938   10.026179    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.510776    8.191467   12.311081    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.126416    5.738864   12.326001    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.066163    8.184836   12.349800    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.663699    5.722882   12.327318    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.057938    6.550722   14.628134    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.450997    9.017481   14.629518    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.531322    6.541651   14.643901    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.951709    9.024581   14.648459    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.724110    0.022122   16.968660    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.986188    7.343570   17.077764    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.868490    0.016442   16.968404    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.104270    7.373099   17.060259    ( 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 19:56:12  -181.749427  -3.26
iter:   2 19:59:24  -181.727095  -3.86  -3.02
iter:   3 20:02:38  -181.718021c -4.57  -3.29
iter:   4 20:05:51  -181.719911c -4.93  -3.41
iter:   5 20:09:02  -181.714379c -5.27  -3.35
iter:   6 20:12:12  -181.713945c -5.46  -3.61
iter:   7 20:15:21  -181.713580c -5.53  -3.74
iter:   8 20:18:33  -181.713490c -5.91  -3.91
iter:   9 20:21:45  -181.713547c -6.26  -4.01c
iter:  10 20:25:00  -181.714119c -6.16  -4.07c
iter:  11 20:28:14  -181.713428c -6.35  -3.85
iter:  12 20:31:27  -181.713448c -6.70  -4.12c
iter:  13 20:34:41  -181.713413c -6.96  -4.29c
iter:  14 20:37:35  -181.713396c -7.29  -4.36c
iter:  15 20:40:41  -181.713420c -7.24  -4.42c
iter:  16 20:43:52  -181.713431c -7.15  -4.50c
iter:  17 20:46:59  -181.713373c -7.41c -4.42c

Converged after 17 iterations.

Dipole moment: (-31.373245, 0.955298, 0.064068) |e|*Ang

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

Kinetic:       -334.307546
Potential:      +61.913348
External:        +0.000000
XC:             +96.928429
Entropy (-ST):   -3.494997
Local:           -4.500105
--------------------------
Free energy:   -183.460871
Extrapolated:  -181.713373

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51773    1.44249
  0   470     -0.51153    1.41723
  0   471     -0.48763    1.31389
  0   472     -0.47152    1.23956

  1   469     -0.45125    1.14198
  1   470     -0.44056    1.08923
  1   471     -0.43065    1.03992
  1   472     -0.41149    0.94420


Fermi level: -0.42266

No gap

Forces in eV/Ang:
  0 Au   -0.00531    0.00334    0.00867
  1 Au    0.00263    0.00133    0.00050
  2 Pd    0.01384   -0.00443   -0.01167
  3 Pd    0.00919   -0.00365   -0.00328
  4 Pd    0.00753   -0.00359    0.00776
  5 Pd    0.01086   -0.00543   -0.00798
  6 Pd   -0.01474    0.01217    0.01142
  7 Au   -0.00368    0.00977   -0.01912
  8 Pd    0.01195    0.00239   -0.01730
  9 Pd    0.01353    0.00405   -0.01514
 10 Pd   -0.00914    0.00310    0.00970
 11 Au   -0.00929   -0.00821   -0.00171
 12 Pd   -0.00338   -0.00383   -0.00104
 13 Pd    0.01035    0.00097   -0.00632
 14 Au   -0.00327   -0.00069   -0.03578
 15 Au   -0.00496   -0.00413    0.02482
 16 Pd   -0.00600   -0.00302   -0.00637
 17 Pd    0.00137   -0.00734    0.02971
 18 Pd   -0.00420   -0.00638   -0.00229
 19 Au    0.02439   -0.00104    0.00701
 20 Au    0.01771   -0.02160    0.02858
 21 Au   -0.01274    0.00819   -0.00433
 22 Pd   -0.00330    0.00313    0.00747
 23 Pd    0.01729   -0.01878   -0.01742
 24 Pd    0.01445   -0.00949   -0.00566
 25 Pd    0.01774   -0.00280    0.01106
 26 Pd    0.01915    0.00086    0.00544
 27 Pd    0.00881    0.00214    0.01451
 28 Pd    0.00305   -0.00375    0.00257
 29 Pd    0.00637    0.00160   -0.01668
 30 Pd   -0.00535    0.00186   -0.01078
 31 Pd   -0.00643   -0.00177    0.00182
 32 Pd   -0.00896   -0.00346    0.01311
 33 Au   -0.00622   -0.00134    0.01639
 34 Pd   -0.01361    0.00270   -0.03157
 35 Pd   -0.00174    0.01339   -0.01242
 36 Pd   -0.01742    0.02272    0.00694
 37 Pd   -0.00680   -0.01167    0.00797
 38 Pd   -0.01087    0.01353    0.02756
 39 Pd   -0.01345    0.01911    0.01602
 40 Pd   -0.00037    0.01331    0.00919
 41 Pd    0.00498    0.02258   -0.02073
 42 Pd   -0.00157    0.00355    0.01096
 43 Pd    0.02530   -0.00177   -0.00302
 44 Pd   -0.00503    0.00139   -0.03685
 45 Pd    0.00238   -0.00781   -0.00121
 46 Pd    0.01543   -0.00434   -0.02471
 47 Pd   -0.00150    0.00190    0.03005
 48 Pd    0.00754   -0.00482    0.00938
 49 Pd   -0.00560    0.01224   -0.01514
 50 Pd   -0.00540    0.00330   -0.00425
 51 Pd   -0.01661   -0.00401    0.00841
 52 Pd   -0.02858   -0.00614   -0.00446
 53 Pd   -0.00116    0.00681   -0.01066
 54 Pd   -0.00205   -0.00174    0.00958
 55 Pd   -0.01864    0.00152   -0.00508
 56 Pd   -0.01483   -0.01212    0.00899
 57 Pd   -0.01191   -0.01230   -0.00165
 58 Au   -0.01440   -0.00654   -0.01255
 59 Pd    0.00893   -0.00323   -0.02753
 60 Au    0.00820   -0.00547   -0.02709
 61 Pd   -0.00055    0.01084   -0.00490
 62 Au    0.01018   -0.00466   -0.01645

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    60.584    60.583   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    353.966   353.966   1.1% |
Hamiltonian:                                40.564     0.166   0.0% |
 Atomic:                                     6.322     4.148   0.0% |
  XC Correction:                             2.174     2.174   0.0% |
 Calculate atomic Hamiltonians:             25.546    25.546   0.1% |
 Communicate:                                0.095     0.095   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.119     0.119   0.0% |
 XC 3D grid:                                 8.315     8.315   0.0% |
LCAO initialization:                       273.394     0.468   0.0% |
 LCAO eigensolver:                          10.730     0.003   0.0% |
  Calculate projections:                     0.178     0.178   0.0% |
  DenseAtomicCorrection:                     0.163     0.163   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           1.181     1.181   0.0% |
  Potential matrix:                          9.123     9.123   0.0% |
  Sum over cells:                            0.070     0.070   0.0% |
 LCAO to grid:                             259.071   259.071   0.8% |
 Set positions (LCAO WFS):                   3.125     0.713   0.0% |
  Basic WFS set positions:                   0.005     0.005   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.627     1.627   0.0% |
  ST tci:                                    0.633     0.633   0.0% |
  mktci:                                     0.146     0.146   0.0% |
PWDescriptor:                                0.692     0.692   0.0% |
Redistribute:                                0.096     0.096   0.0% |
SCF-cycle:                               31025.988   750.490   2.4% ||
 Davidson:                               27554.096  6242.406  19.6% |-------|
  Apply H:                                1826.847  1793.603   5.6% |-|
   HMM T:                                   33.244    33.244   0.1% |
  Subspace diag:                          4282.301     0.049   0.0% |
   calc_h_matrix:                         2713.215   904.842   2.8% ||
    Apply H:                              1808.373  1774.256   5.6% |-|
     HMM T:                                 34.117    34.117   0.1% |
   diagonalize:                             95.544    95.544   0.3% |
   rotate_psi:                            1473.492  1473.492   4.6% |-|
  calc. matrices:                         9430.900  5810.694  18.2% |------|
   Apply H:                               3620.206  3554.509  11.1% |---|
    HMM T:                                  65.698    65.698   0.2% |
  diagonalize:                            2811.701  2811.701   8.8% |---|
  rotate_psi:                             2959.941  2959.941   9.3% |---|
 Density:                                 1656.060     0.010   0.0% |
  Atomic density matrices:                   4.624     4.624   0.0% |
  Mix:                                     643.789   643.789   2.0% ||
  Multipole moments:                         0.262     0.262   0.0% |
  Pseudo density:                         1007.374  1007.364   3.2% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              923.367     3.946   0.0% |
  Atomic:                                  161.348   111.341   0.3% |
   XC Correction:                           50.007    50.007   0.2% |
  Calculate atomic Hamiltonians:           564.242   564.242   1.8% ||
  Communicate:                               1.240     1.240   0.0% |
  Poisson:                                   2.532     2.532   0.0% |
  XC 3D grid:                              190.059   190.059   0.6% |
 Orthonormalize:                           141.976     0.004   0.0% |
  calc_s_matrix:                            19.470    19.470   0.1% |
  inverse-cholesky:                         27.064    27.064   0.1% |
  projections:                              63.200    63.200   0.2% |
  rotate_psi_s:                             32.238    32.238   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                     141.420   141.420   0.4% |
-------------------------------------------------------------------
Total:                                             31896.707 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 20:47:49 2023
