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

User:   lacmarco@node061.cluster
Date:   Mon Mar 27 12:15:55 2023
Arch:   x86_64
Pid:    90863
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: 251.72 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     Pd     Pd     Pd               
                 Pd     Pd    Pd     PPd    Pd     Au       
                                                            
            Au     Pd    APd    PPd    Pd     Pd            
       Pd     Pd    PPd    PPd    Au     Pd                 
                          Pd     Pd     Au     Pd           
               Pd    PPd    PPd    PPd    Pd                
                                                            
                Pd    AAu    PAu    APd    Pd               
           Pd    PPd    PPd    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Au     Au     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 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 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 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 Au    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 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 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 Au    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 Au     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 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 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 12:22:58  -234.696030
iter:   2 12:25:30  -218.162407  -1.32  -1.20
iter:   3 12:28:04  -216.993769  -1.30  -1.27
iter:   4 12:30:37  -223.779616  -0.88  -1.30
iter:   5 12:33:10  -198.917036  -0.92  -1.39
iter:   6 12:35:39  -187.999027  -1.88  -1.74
iter:   7 12:37:33  -184.215504  -1.95  -1.81
iter:   8 12:39:24  -183.539446  -2.52  -1.84
iter:   9 12:41:22  -183.698873  -2.16  -1.91
iter:  10 12:43:18  -181.674024  -2.47  -1.98
iter:  11 12:45:13  -181.468015  -2.89  -2.12
iter:  12 12:47:08  -181.386878c -3.21  -2.18
iter:  13 12:49:04  -181.126663c -2.79  -2.22
iter:  14 12:50:54  -181.124720c -3.27  -2.32
iter:  15 12:52:51  -181.130569c -3.72  -2.39
iter:  16 12:54:46  -181.468283c -3.53  -2.43
iter:  17 12:56:42  -181.028717c -3.38  -2.32
iter:  18 12:59:15  -181.017601c -3.82  -2.71
iter:  19 13:01:59  -181.008785c -4.28  -2.82
iter:  20 13:04:36  -181.003103c -4.45  -2.93
iter:  21 13:07:23  -181.006578c -4.61  -3.03
iter:  22 13:10:05  -181.030675c -4.54  -3.09
iter:  23 13:12:41  -180.996533c -4.69  -2.95
iter:  24 13:15:28  -180.995342c -5.14  -3.37
iter:  25 13:18:10  -180.994654c -5.48  -3.49
iter:  26 13:20:43  -180.993814c -5.33  -3.56
iter:  27 13:23:25  -180.994118c -5.69  -3.70
iter:  28 13:26:07  -180.994448c -5.89  -3.75
iter:  29 13:28:48  -180.993736c -6.32  -3.62
iter:  30 13:31:31  -180.993626c -6.58  -3.84
iter:  31 13:34:05  -180.993640c -6.45  -3.91
iter:  32 13:36:44  -180.993604c -6.32  -3.99
iter:  33 13:39:22  -180.993659c -6.89  -4.11c
iter:  34 13:42:01  -180.993626c -6.95  -4.20c
iter:  35 13:44:43  -180.993781c -6.96  -4.13c
iter:  36 13:47:22  -180.993667c -6.87  -4.21c
iter:  37 13:50:02  -180.993674c -7.34  -4.48c
iter:  38 13:52:45  -180.993676c -7.80c -4.54c

Converged after 38 iterations.

Dipole moment: (-33.925362, 0.210081, 0.076393) |e|*Ang

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

Kinetic:       -299.399701
Potential:      +33.031817
External:        +0.000000
XC:             +91.594106
Entropy (-ST):   -3.493861
Local:           -4.472967
--------------------------
Free energy:   -182.740606
Extrapolated:  -180.993676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49617    1.43980
  0   470     -0.48981    1.41378
  0   471     -0.46675    1.31391
  0   472     -0.44715    1.22302

  1   469     -0.44149    1.19600
  1   470     -0.43474    1.16335
  1   471     -0.42039    1.09279
  1   472     -0.40759    1.02907


Fermi level: -0.40178

No gap

Forces in eV/Ang:
  0 Au    0.09249    0.20442   -0.48698
  1 Pd   -0.02430    0.05211   -0.04182
  2 Pd    0.19791    0.19420   -0.09790
  3 Pd   -0.02405   -0.10766   -0.15447
  4 Au    0.00631    0.14371   -0.18277
  5 Pd   -0.12208   -0.15578    0.06740
  6 Au   -0.25646   -0.03530   -0.04548
  7 Pd   -0.04867    0.10123    0.24259
  8 Pd    0.01551   -0.04919    0.14668
  9 Pd    0.05092    0.02023    0.46294
 10 Pd   -0.23048    0.03064    0.31826
 11 Au   -0.13582    0.22470    0.57473
 12 Pd    0.08703    0.13481   -0.09176
 13 Pd   -0.08487   -0.12699   -0.09512
 14 Pd   -0.09883   -0.06524   -0.25390
 15 Pd    0.06033   -0.00661   -0.02753
 16 Pd    0.01503   -0.25472   -0.00203
 17 Pd   -0.02478   -0.00609   -0.06953
 18 Au   -0.02231   -0.24313   -0.60921
 19 Au    0.18709    0.08420    0.25476
 20 Pd   -0.01262   -0.03449    0.11208
 21 Pd   -0.24701   -0.05108    0.33765
 22 Pd    0.06664    0.23019   -0.02166
 23 Pd    0.06749   -0.00776    0.17701
 24 Pd   -0.07355    0.01603    0.09248
 25 Pd    0.02229    0.02625    0.11495
 26 Pd   -0.14570    0.06440    0.11186
 27 Pd   -0.12567    0.18843    0.05987
 28 Pd   -0.18886   -0.04017   -0.07392
 29 Pd   -0.00167   -0.02358   -0.11849
 30 Pd    0.03274    0.10215   -0.26106
 31 Pd   -0.26910    0.06676   -0.11264
 32 Pd    0.02108    0.18860   -0.17181
 33 Au    0.01492    0.11151   -0.63986
 34 Pd    0.04092    0.22236    0.05113
 35 Pd   -0.16436    0.02528    0.11045
 36 Pd    0.19877    0.14460    0.39376
 37 Pd    0.35577    0.12979   -0.14233
 38 Au   -0.03653    0.04056    0.00655
 39 Pd    0.14721    0.00606   -0.03273
 40 Pd    0.14818    0.13325   -0.23663
 41 Pd    0.09217   -0.08053   -0.19429
 42 Pd   -0.09274   -0.11091    0.07443
 43 Pd   -0.03087   -0.21784   -0.08226
 44 Pd    0.16309    0.03966   -0.10814
 45 Pd   -0.02674   -0.00927   -0.00696
 46 Au   -0.00223    0.00944    0.45688
 47 Pd    0.09661   -0.13480    0.06413
 48 Pd    0.07367   -0.05188   -0.06982
 49 Pd   -0.12388   -0.10731    0.08532
 50 Au   -0.09642   -0.19501   -0.44309
 51 Pd    0.25513   -0.16806    0.10895
 52 Pd   -0.17299   -0.05099    0.05285
 53 Pd   -0.14936   -0.13927    0.07072
 54 Pd    0.11427   -0.17051    0.05314
 55 Pd   -0.36811   -0.24246   -0.22335
 56 Au   -0.13074    0.25441   -0.03810
 57 Au    0.35541   -0.31983   -0.16024
 58 Pd    0.31809    0.08438   -0.04247
 59 Pd    0.03172   -0.15991   -0.09369
 60 Pd    0.20849    0.11249   -0.07247
 61 Pd    0.09450    0.07066    0.10391
 62 Au   -0.11208   -0.09064    0.78363

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.711521    0.020442    9.951302    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118607    2.462583    9.995818    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.559591    0.019420    9.990210    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.956160    2.446606    9.984553    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377961    3.290867   12.298555    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.946357    0.803546   12.323572    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.514154    3.272966   12.312284    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.116169    0.829247   12.341092    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541352    1.633329   14.648334    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.963657    4.097643   14.679959    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.354281    1.641312   14.665492    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.782512    4.118090   14.691138    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223561    4.928225   16.941322    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787607    2.444673   16.940986    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.948682    2.450848   16.925108    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.545834    4.914083    9.997247    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.960068    7.346644    9.999797    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.374851    4.914135    9.993047    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.793863    7.347803    9.939079    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.233567    8.199660   12.342309    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.794831    5.730419   12.328040    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.352628    8.186132   12.350598    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.965229    5.756887   12.314667    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.384079    6.552216   14.651366    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.788739    9.011968   14.642913    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.217088    6.555617   14.645160    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.619053    9.016804   14.644851    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.364762    0.018843   16.956485    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.614737    7.368099   16.943106    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539633   -0.002358   16.938648    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.799368    7.382332   16.924392    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.350420    0.006676    9.988736    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.798202    2.476232    9.982819    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.866235    0.011151    9.936014    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.287599    2.479608   10.005113    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.685836    3.279024   12.327877    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.303384    0.833584   12.356208    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.250435    3.289475   12.302599    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.792441    0.823180   12.317487    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.229579    1.638854   14.630393    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.648440    4.108945   14.610003    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.711488    1.630195   14.614236    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.111762    4.084529   14.641109    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.536713    4.892960   16.942272    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.137345    2.461338   16.939683    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.699598    4.913817   16.949802    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.283284    2.458316   16.996186    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.224519    4.901264   10.006413    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.640990    7.366928    9.993018    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.689884    4.904013   10.008532    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.111395    7.352616    9.955691    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.565313    8.174434   12.327727    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.103737    5.728769   12.322118    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.037451    8.177314   12.323904    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.645050    5.716817   12.322147    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.015576    6.528746   14.611331    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.458078    9.035805   14.629855    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.575342    6.521009   14.617641    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.990374    9.018802   14.629418    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.705443   -0.015991   16.941129    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.979414    7.383365   16.943251    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.874193    0.007066   16.960889    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.109828    7.363052   17.028861    ( 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 13:56:48  -194.006906  -1.49
iter:   2 13:59:37  -229.283462  -1.19  -1.77
iter:   3 14:02:25  -185.090969  -1.80  -1.51
iter:   4 14:05:12  -182.135614  -2.41  -2.13
iter:   5 14:08:00  -181.681167  -3.07  -2.38
iter:   6 14:10:48  -181.518467  -3.08  -2.50
iter:   7 14:13:36  -181.513984c -3.63  -2.54
iter:   8 14:16:24  -181.389738c -3.65  -2.58
iter:   9 14:19:13  -181.332137c -3.80  -2.72
iter:  10 14:22:05  -181.326700c -4.18  -2.96
iter:  11 14:24:53  -181.322292c -4.68  -3.05
iter:  12 14:27:45  -181.319352c -5.03  -3.13
iter:  13 14:30:26  -181.318540c -4.57  -3.19
iter:  14 14:33:04  -181.328818c -4.93  -3.27
iter:  15 14:35:55  -181.317238c -4.94  -3.16
iter:  16 14:38:46  -181.315026c -5.55  -3.39
iter:  17 14:41:30  -181.315114c -5.65  -3.57
iter:  18 14:44:08  -181.314055c -5.72  -3.59
iter:  19 14:47:00  -181.313818c -5.81  -3.72
iter:  20 14:49:52  -181.315647c -5.68  -3.81
iter:  21 14:52:35  -181.313805c -6.15  -3.67
iter:  22 14:55:13  -181.313822c -6.42  -3.91
iter:  23 14:57:59  -181.313889c -6.52  -4.08c
iter:  24 15:00:48  -181.313920c -6.84  -4.16c
iter:  25 15:03:38  -181.313982c -7.00  -4.22c
iter:  26 15:06:20  -181.314120c -7.00  -4.28c
iter:  27 15:08:59  -181.314016c -6.93  -4.26c
iter:  28 15:11:51  -181.314116c -6.91  -4.12c
iter:  29 15:14:43  -181.314119c -7.40c -4.49c

Converged after 29 iterations.

Dipole moment: (-33.825412, -2.459654, 0.084125) |e|*Ang

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

Kinetic:       -317.886979
Potential:      +49.142124
External:        +0.000000
XC:             +93.647678
Entropy (-ST):   -3.498316
Local:           -4.467784
--------------------------
Free energy:   -183.063277
Extrapolated:  -181.314119

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49816    1.42611
  0   470     -0.49596    1.41705
  0   471     -0.46718    1.29152
  0   472     -0.45127    1.21714

  1   469     -0.44950    1.20869
  1   470     -0.44104    1.16790
  1   471     -0.42721    1.10006
  1   472     -0.41505    1.03954


Fermi level: -0.40714

No gap

Forces in eV/Ang:
  0 Au    0.05459   -0.00510   -0.12792
  1 Pd   -0.02414    0.04138   -0.01769
  2 Pd   -0.00727    0.00937    0.00891
  3 Pd   -0.01734   -0.02504   -0.06082
  4 Au   -0.02244    0.02913    0.10881
  5 Pd   -0.00409    0.07168    0.06869
  6 Au    0.03805    0.05029    0.05727
  7 Pd   -0.04041   -0.07353   -0.02354
  8 Pd   -0.02308    0.01255   -0.01710
  9 Pd    0.07517   -0.06758    0.08633
 10 Pd   -0.06444    0.11720   -0.04737
 11 Au   -0.06890   -0.00638    0.15787
 12 Pd    0.11869    0.04275    0.00192
 13 Pd    0.01208   -0.09558   -0.00387
 14 Pd   -0.07393   -0.04311   -0.01406
 15 Pd    0.01772   -0.03561    0.01464
 16 Pd    0.01357   -0.00865   -0.00112
 17 Pd   -0.01274   -0.02129   -0.07044
 18 Au    0.04194    0.02060   -0.15438
 19 Au   -0.18374   -0.09450   -0.13031
 20 Pd    0.06011    0.07401    0.04092
 21 Pd    0.11955    0.03300   -0.11289
 22 Pd    0.05216   -0.08920   -0.02861
 23 Pd    0.09730   -0.02682    0.11293
 24 Pd    0.01983    0.00670   -0.00092
 25 Pd   -0.02899    0.01091   -0.02897
 26 Pd   -0.02454    0.01681    0.12939
 27 Pd   -0.04118   -0.00495    0.08789
 28 Pd   -0.03258    0.00794   -0.03369
 29 Pd   -0.02687   -0.01542   -0.01467
 30 Pd    0.03019    0.05476   -0.10449
 31 Pd   -0.03694    0.00871   -0.01824
 32 Pd    0.02155    0.05582   -0.08834
 33 Au   -0.00181    0.01437   -0.19618
 34 Pd    0.03576    0.01978    0.02139
 35 Pd    0.01328   -0.01359    0.02210
 36 Pd    0.01342   -0.02733   -0.09201
 37 Pd   -0.04210    0.03340    0.06217
 38 Au    0.04898    0.03127   -0.17698
 39 Pd    0.07108    0.15135    0.05527
 40 Pd   -0.03455   -0.09454    0.04349
 41 Pd    0.03016    0.06836    0.14513
 42 Pd   -0.01826   -0.05803    0.02581
 43 Pd   -0.06348   -0.03658   -0.00016
 44 Pd   -0.00630   -0.03085   -0.06037
 45 Pd   -0.01928   -0.00847   -0.01900
 46 Au    0.04824    0.02823    0.15925
 47 Pd    0.02716   -0.00776    0.02963
 48 Pd   -0.04016   -0.03036    0.00651
 49 Pd   -0.02665   -0.06295    0.04290
 50 Au   -0.00423    0.00068   -0.16957
 51 Pd   -0.05441    0.07478   -0.11540
 52 Pd   -0.03656    0.01953   -0.03214
 53 Pd    0.09635   -0.06334   -0.05420
 54 Pd   -0.06610    0.01370   -0.07094
 55 Pd    0.07475    0.04577    0.07259
 56 Au    0.03457   -0.21510    0.17778
 57 Au   -0.15732    0.08186    0.17738
 58 Pd   -0.02070   -0.00010    0.08217
 59 Pd    0.02507    0.01191   -0.03198
 60 Pd    0.01179    0.04926   -0.06843
 61 Pd    0.02321   -0.03407    0.00627
 62 Au   -0.00729   -0.01045    0.17803

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.718751    0.023083    9.930153    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.115668    2.467783    9.993290    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.561902    0.023438    9.989631    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.953946    2.442274    9.975697    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.375679    3.296194   12.307249    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.944022    0.808723   12.331907    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.514196    3.277750   12.317650    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.111125    0.823025   12.342372    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539146    1.633894   14.648804    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.972422    4.090791   14.696323    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.343859    1.654219   14.665423    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.773089    4.120912   14.716829    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.237504    4.934858   16.940097    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787566    2.432558   16.939094    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.939303    2.445261   16.919663    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.548653    4.910203    9.998371    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.961741    7.341761    9.999647    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.373115    4.911783    9.984494    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.797964    7.346202    9.913221    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.216994    8.190949   12.332456    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.801010    5.737730   12.334125    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.361461    8.188837   12.343882    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.971797    5.751011   12.311296    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.395449    6.549252   14.666099    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.789696    9.012928   14.644255    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214360    6.557183   14.643878    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.614182    9.019590   14.660315    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.358438    0.021252   16.966738    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.608341    7.368316   16.938382    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.536757   -0.004361   16.935247    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.803079    7.389730   16.909246    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.342312    0.008639    9.985047    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.800815    2.485089    9.970776    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.866275    0.014412    9.905246    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.292029    2.485168   10.008177    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.684686    3.277976   12.331941    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.307902    0.832937   12.352581    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.251509    3.295039   12.306976    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.797067    0.827129   12.298820    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.239409    1.655000   14.635745    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.647084    4.100993   14.610931    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.716122    1.636190   14.626603    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.108381    4.076648   14.645005    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.529500    4.885689   16.940974    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.139215    2.458684   16.931597    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.697136    4.912775   16.947678    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.288365    2.461456   17.020189    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.228904    4.898342   10.010554    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.637878    7.362900    9.992621    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.685129    4.895666   10.014410    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.109445    7.349652    9.930809    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.563515    8.179748   12.317185    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.097166    5.730047   12.319532    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.045344    8.168428   12.319257    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.639819    5.715615   12.315450    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.017772    6.529825   14.615551    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.459709    9.016955   14.648116    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.564192    6.524711   14.633958    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.993132    9.020106   14.637471    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.708596   -0.017217   16.936279    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.983911    7.390341   16.934865    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.878126    0.004553   16.963171    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.107310    7.360532   17.059942    ( 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 15:18:42  -184.428069  -2.24
iter:   2 15:21:19  -201.270815  -1.76  -2.07
iter:   3 15:24:07  -182.473423  -2.30  -1.72
iter:   4 15:26:57  -181.487260  -2.95  -2.41
iter:   5 15:29:49  -181.414042  -3.76  -2.81
iter:   6 15:32:35  -181.396030c -3.96  -2.96
iter:   7 15:35:26  -181.385630c -4.72  -3.03
iter:   8 15:38:11  -181.380636c -4.53  -3.17
iter:   9 15:41:00  -181.377355c -4.75  -3.29
iter:  10 15:43:49  -181.377838c -5.43  -3.48
iter:  11 15:46:41  -181.377299c -5.56  -3.48
iter:  12 15:49:35  -181.376680c -5.70  -3.54
iter:  13 15:52:24  -181.375630c -5.49  -3.62
iter:  14 15:55:11  -181.375451c -6.13  -3.77
iter:  15 15:57:58  -181.375336c -6.37  -3.87
iter:  16 16:00:45  -181.375171c -6.51  -3.85
iter:  17 16:03:30  -181.375133c -6.37  -3.99
iter:  18 16:06:12  -181.374942c -6.44  -3.87
iter:  19 16:08:52  -181.374833c -6.70  -4.16c
iter:  20 16:11:33  -181.374810c -6.87  -4.21c
iter:  21 16:14:19  -181.374822c -7.25  -4.34c
iter:  22 16:17:05  -181.374889c -7.10  -4.37c
iter:  23 16:19:46  -181.374854c -7.62c -4.47c

Converged after 23 iterations.

Dipole moment: (-34.936039, -3.141108, 0.088423) |e|*Ang

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

Kinetic:       -322.168003
Potential:      +52.659387
External:        +0.000000
XC:             +94.369333
Entropy (-ST):   -3.496088
Local:           -4.487528
--------------------------
Free energy:   -183.122898
Extrapolated:  -181.374854

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50168    1.42324
  0   470     -0.49986    1.41577
  0   471     -0.47019    1.28601
  0   472     -0.45461    1.21300

  1   469     -0.45459    1.21290
  1   470     -0.44534    1.16831
  1   471     -0.43251    1.10539
  1   472     -0.41954    1.04095


Fermi level: -0.41135

No gap

Forces in eV/Ang:
  0 Au    0.00745   -0.02234   -0.08048
  1 Pd    0.00476    0.02199    0.00506
  2 Pd   -0.02159   -0.00839    0.01337
  3 Pd   -0.00127    0.00599    0.00240
  4 Au    0.04144    0.00917    0.02066
  5 Pd    0.00762   -0.01168    0.03753
  6 Au    0.02717    0.01676    0.02826
  7 Pd   -0.01420   -0.01470   -0.04697
  8 Pd   -0.03929   -0.00214   -0.06469
  9 Pd   -0.02776    0.06582    0.02409
 10 Pd    0.08411   -0.07198   -0.08920
 11 Au    0.00145    0.00333    0.05847
 12 Pd    0.08768    0.01418    0.03834
 13 Pd    0.03048   -0.08817    0.04100
 14 Pd   -0.04327   -0.04017    0.07123
 15 Pd   -0.00521   -0.02140    0.00601
 16 Pd    0.01519    0.03271   -0.01416
 17 Pd    0.02016   -0.02119   -0.03002
 18 Au    0.00792    0.00596   -0.10973
 19 Au    0.00504    0.00991   -0.07441
 20 Pd   -0.01086   -0.00302   -0.00187
 21 Pd    0.02335   -0.00398   -0.10503
 22 Pd   -0.00286    0.00113    0.08563
 23 Pd   -0.04341   -0.01380    0.00366
 24 Pd    0.01509    0.02545   -0.06937
 25 Pd    0.04044   -0.01402   -0.06980
 26 Pd    0.02301   -0.00931   -0.03497
 27 Pd   -0.00496   -0.02516    0.06445
 28 Pd    0.01987    0.01201    0.00931
 29 Pd   -0.03149    0.00446    0.04869
 30 Pd    0.02454    0.02281    0.00540
 31 Pd    0.00515   -0.00769   -0.00931
 32 Pd    0.00150    0.03426   -0.04100
 33 Au    0.01097    0.00108   -0.12513
 34 Pd    0.00731   -0.04389    0.00294
 35 Pd    0.03963   -0.02717    0.03143
 36 Pd   -0.02060   -0.04345   -0.09237
 37 Pd   -0.11016    0.00280    0.06879
 38 Au    0.03829   -0.01883    0.00144
 39 Pd   -0.02490    0.00497    0.00611
 40 Pd   -0.04026   -0.01816    0.05463
 41 Pd   -0.01935    0.01406    0.08443
 42 Pd    0.01710    0.02530   -0.02066
 43 Pd   -0.05253   -0.00126    0.03520
 44 Pd   -0.02774   -0.03639    0.02037
 45 Pd    0.00542    0.00829    0.00074
 46 Au    0.01386    0.00053    0.12059
 47 Pd   -0.02220    0.01282   -0.00866
 48 Pd   -0.01994   -0.00832   -0.01155
 49 Pd    0.01789   -0.01045   -0.00272
 50 Au    0.00542    0.00760   -0.10820
 51 Pd   -0.03136    0.04221   -0.06565
 52 Pd    0.03117    0.02947   -0.01281
 53 Pd    0.01695    0.02883   -0.01592
 54 Pd   -0.03031    0.03893    0.01057
 55 Pd    0.03235    0.01269    0.06162
 56 Au    0.00072    0.03349    0.02542
 57 Au   -0.03549    0.00341    0.02007
 58 Pd   -0.04760   -0.00210   -0.03548
 59 Pd    0.01635    0.04365    0.02494
 60 Pd   -0.01713    0.01220   -0.00171
 61 Pd    0.00538   -0.01706    0.01374
 62 Au   -0.00824   -0.00412    0.14265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.723225    0.022299    9.908047    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114962    2.473144    9.992697    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.561046    0.025027    9.990645    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952734    2.440706    9.971533    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.380310    3.300394   12.312594    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943415    0.808446   12.340718    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.516448    3.281766   12.323386    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.106887    0.819052   12.337946    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533074    1.633573   14.641155    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.972599    4.096874   14.708795    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.349550    1.650083   14.655212    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.768665    4.123741   14.738343    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.255429    4.940216   16.944215    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.791160    2.415103   16.943275    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.929124    2.437240   16.925556    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.549446    4.905710    9.999486    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.964541    7.342735    9.997682    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.374958    4.907951    9.976585    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.800588    7.345017    9.884605    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.211862    8.189145   12.319846    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.802034    5.740148   12.336990    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.366873    8.189141   12.328925    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.974482    5.749996   12.321229    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.394698    6.546146   14.673615    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.791706    9.016811   14.636043    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.218761    6.556097   14.634650    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.614458    9.019843   14.662618    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.354489    0.019907   16.979895    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.607335    7.369790   16.937279    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.531357   -0.004717   16.939707    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.808063    7.396378   16.902312    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.338198    0.008782    9.981672    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.802206    2.494337    9.959407    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.867839    0.016505    9.872383    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.295052    2.482804   10.010108    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.688612    3.274052   12.338413    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.308091    0.827653   12.340891    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.239170    3.298409   12.317193    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.803888    0.826459   12.291364    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.240930    1.662343   14.638585    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.641954    4.096019   14.617323    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.715946    1.640099   14.641915    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.108769    4.076180   14.644253    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.519346    4.881342   16.944694    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.137167    2.452946   16.930401    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.696702    4.913402   16.946865    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.292295    2.462872   17.048665    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.228269    4.898118   10.011450    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.634333    7.359848    9.990535    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.684888    4.890251   10.016930    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.108842    7.348385    9.903701    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.559974    8.186661   12.304668    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.097685    5.734232   12.317044    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.050044    8.167863   12.315602    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.634238    5.719393   12.314395    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.020995    6.530644   14.624305    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.459765    9.015052   14.658821    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.556795    6.524949   14.642484    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.989640    9.020821   14.635816    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.712250   -0.012760   16.937105    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.984608    7.395454   16.930790    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.880977    0.001624   16.966511    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.104563    7.358452   17.096055    ( 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 16:23:47  -182.380005  -2.50
iter:   2 16:26:29  -188.115202  -2.31  -2.32
iter:   3 16:29:12  -181.707034  -2.68  -1.94
iter:   4 16:31:57  -181.434437  -3.51  -2.63
iter:   5 16:34:42  -181.423131c -4.14  -3.05
iter:   6 16:37:22  -181.416773c -4.56  -3.11
iter:   7 16:40:05  -181.412066c -4.92  -3.22
iter:   8 16:42:48  -181.410931c -4.92  -3.36
iter:   9 16:45:34  -181.409990c -5.33  -3.45
iter:  10 16:48:06  -181.409691c -5.77  -3.54
iter:  11 16:50:46  -181.409172c -5.67  -3.57
iter:  12 16:53:30  -181.408519c -5.79  -3.79
iter:  13 16:56:14  -181.408337c -6.03  -3.86
iter:  14 16:58:59  -181.408422c -6.53  -4.00
iter:  15 17:01:45  -181.408241c -6.61  -4.09c
iter:  16 17:04:30  -181.407979c -6.67  -3.95
iter:  17 17:07:14  -181.407886c -6.61  -4.19c
iter:  18 17:09:58  -181.407844c -7.02  -4.27c
iter:  19 17:12:44  -181.407860c -7.29  -4.32c
iter:  20 17:15:26  -181.407988c -6.98  -4.47c
iter:  21 17:18:07  -181.407914c -7.58c -4.63c

Converged after 21 iterations.

Dipole moment: (-34.891323, -3.421716, 0.090559) |e|*Ang

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

Kinetic:       -327.345225
Potential:      +56.928088
External:        +0.000000
XC:             +95.252779
Entropy (-ST):   -3.487197
Local:           -4.499957
--------------------------
Free energy:   -183.151513
Extrapolated:  -181.407914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50578    1.42488
  0   470     -0.50139    1.40673
  0   471     -0.47410    1.28691
  0   472     -0.45771    1.21010

  1   469     -0.45788    1.21088
  1   470     -0.44784    1.16244
  1   471     -0.43698    1.10918
  1   472     -0.42277    1.03853


Fermi level: -0.41506

No gap

Forces in eV/Ang:
  0 Au   -0.00921   -0.01405   -0.04378
  1 Pd    0.01727   -0.01242    0.02480
  2 Pd   -0.01110   -0.00353    0.00192
  3 Pd    0.01281    0.01533    0.05875
  4 Au    0.00621   -0.01509   -0.01715
  5 Pd    0.02721   -0.01439   -0.03450
  6 Au    0.04493   -0.00993   -0.01399
  7 Pd   -0.01534    0.03141   -0.05031
  8 Pd    0.01679    0.00433   -0.00837
  9 Pd   -0.02678    0.00658    0.00146
 10 Pd    0.04524   -0.04806    0.00756
 11 Au    0.00482   -0.00136    0.02993
 12 Pd    0.02768   -0.00660    0.03716
 13 Pd    0.01890   -0.05232    0.03387
 14 Pd    0.00416   -0.04675    0.00983
 15 Pd    0.00791    0.01931    0.02097
 16 Pd   -0.00001    0.00819   -0.00881
 17 Pd    0.00236    0.01078    0.02544
 18 Au   -0.01268   -0.00963   -0.04619
 19 Au    0.05498    0.03169   -0.03300
 20 Pd   -0.05110   -0.00554   -0.03897
 21 Pd   -0.03088   -0.02708   -0.05636
 22 Pd   -0.02024    0.04723    0.03829
 23 Pd   -0.04880    0.04204   -0.05455
 24 Pd   -0.01430   -0.01035   -0.06371
 25 Pd    0.01951    0.00259   -0.03308
 26 Pd    0.02088   -0.01445   -0.05892
 27 Pd    0.00261   -0.02975    0.01622
 28 Pd    0.03593    0.02656    0.01931
 29 Pd   -0.00574    0.00794    0.02036
 30 Pd    0.01971    0.00444    0.01092
 31 Pd    0.03318   -0.00646    0.01472
 32 Pd   -0.00366   -0.02279    0.01196
 33 Au   -0.01468   -0.00163   -0.04964
 34 Pd   -0.02108   -0.03505    0.02722
 35 Pd   -0.02813   -0.00329    0.02851
 36 Pd   -0.01877   -0.00915   -0.03799
 37 Pd   -0.02044   -0.01084    0.01775
 38 Au    0.01820   -0.02298   -0.02145
 39 Pd   -0.00935   -0.05833    0.00540
 40 Pd   -0.00259    0.01184    0.02941
 41 Pd   -0.07685   -0.02503   -0.01772
 42 Pd    0.00486    0.04454   -0.01518
 43 Pd   -0.03637    0.01290    0.04751
 44 Pd   -0.01848   -0.00416    0.04698
 45 Pd    0.02999   -0.00094    0.02094
 46 Au   -0.02373   -0.01510    0.05538
 47 Pd   -0.01909    0.00605   -0.00290
 48 Pd    0.01880    0.00323   -0.02026
 49 Pd    0.01870    0.02701    0.00631
 50 Au    0.00717    0.00717   -0.02748
 51 Pd   -0.01402   -0.01149   -0.02897
 52 Pd    0.02882    0.04342   -0.02019
 53 Pd   -0.00145    0.03668   -0.00839
 54 Pd    0.03901   -0.00937    0.03265
 55 Pd    0.02353    0.00826    0.01597
 56 Au    0.00237    0.03670   -0.01011
 57 Au   -0.02234    0.04506   -0.02034
 58 Pd   -0.01717   -0.00405   -0.08853
 59 Pd   -0.01088    0.01226    0.01966
 60 Pd   -0.02887    0.00109    0.02499
 61 Pd    0.00567   -0.01106    0.01537
 62 Au    0.00942    0.01680    0.05452

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.724640    0.020585    9.892204    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116482    2.473984    9.995356    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.559642    0.025658    9.991141    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.953673    2.441514    9.976528    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.381913    3.300509   12.313732    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.946501    0.807667   12.340188    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.523290    3.282561   12.324236    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.102677    0.820778   12.330085    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533191    1.634225   14.637932    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.970860    4.097954   14.715393    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.355156    1.645216   14.653157    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.766256    4.124721   14.753050    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.266829    4.942058   16.950118    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794725    2.400957   16.948619    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.925041    2.427710   16.927550    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.551254    4.906263   10.002847    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.965636    7.343294    9.995943    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.375433    4.907863    9.976107    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.800485    7.343286    9.865794    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.214181    8.190992   12.309736    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796793    5.741623   12.333739    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.366281    8.186218   12.315643    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.973824    5.754597   12.328351    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.390297    6.550301   14.671298    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.790608    9.016670   14.625509    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.221971    6.556452   14.627361    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.616428    9.018509   14.658513    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.352552    0.015911   16.987723    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.610687    7.373816   16.938634    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.528525   -0.004152   16.943027    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.812795    7.400233   16.898948    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.340050    0.008311    9.982047    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.802622    2.495493    9.955548    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.866299    0.017441    9.850960    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.293949    2.478452   10.014862    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.685825    3.272306   12.344729    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.306407    0.824736   12.331546    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.233007    3.298926   12.323375    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.809168    0.823999   12.282569    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.242022    1.659919   14.641225    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.639802    4.094472   14.623384    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.706527    1.639142   14.646461    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.108897    4.080448   14.642772    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.510254    4.880554   16.951848    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.134393    2.450244   16.934751    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.700096    4.913237   16.949003    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.291259    2.461888   17.068409    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.226381    4.898371   10.012116    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.635166    7.358653    9.987241    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.686433    4.890735   10.019611    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.109312    7.348549    9.887857    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.556543    8.188260   12.295104    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.100449    5.741476   12.313087    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052906    8.170870   12.312456    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.636737    5.719064   12.317022    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.025790    6.532406   14.629889    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.460552    9.015274   14.664228    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.549164    6.532081   14.645634    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.986700    9.020674   14.625268    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.712421   -0.010031   16.939021    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.981702    7.398348   16.931330    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.883248   -0.001235   16.969856    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.104646    7.359682   17.118953    ( 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 17:22:09  -181.723785  -2.77
iter:   2 17:24:48  -181.667896  -3.05  -2.57
iter:   3 17:27:27  -181.822847c -3.47  -2.66
iter:   4 17:30:13  -181.435990c -3.98  -2.51
iter:   5 17:32:53  -181.429961c -4.83  -3.17
iter:   6 17:35:37  -181.426203c -4.81  -3.31
iter:   7 17:38:21  -181.424897c -5.07  -3.44
iter:   8 17:41:05  -181.424617c -5.55  -3.58
iter:   9 17:43:45  -181.425458c -5.78  -3.65
iter:  10 17:46:30  -181.425502c -5.75  -3.64
iter:  11 17:49:11  -181.424393c -5.79  -3.60
iter:  12 17:51:59  -181.424082c -6.19  -3.87
iter:  13 17:54:40  -181.424064c -6.60  -4.02c
iter:  14 17:57:26  -181.423962c -6.79  -4.05c
iter:  15 18:00:08  -181.424080c -6.65  -4.14c
iter:  16 18:02:51  -181.423880c -6.70  -4.08c
iter:  17 18:05:39  -181.423837c -7.03  -4.13c
iter:  18 18:08:27  -181.423771c -7.20  -4.35c
iter:  19 18:11:15  -181.423779c -7.46c -4.45c

Converged after 19 iterations.

Dipole moment: (-34.891820, -3.301777, 0.087538) |e|*Ang

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

Kinetic:       -331.133089
Potential:      +60.118512
External:        +0.000000
XC:             +95.839957
Entropy (-ST):   -3.481820
Local:           -4.508250
--------------------------
Free energy:   -183.164689
Extrapolated:  -181.423779

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50811    1.42342
  0   470     -0.50258    1.40048
  0   471     -0.47682    1.28714
  0   472     -0.46014    1.20891

  1   469     -0.46009    1.20868
  1   470     -0.44930    1.15651
  1   471     -0.43974    1.10960
  1   472     -0.42580    1.04031


Fermi level: -0.41773

No gap

Forces in eV/Ang:
  0 Au   -0.02087   -0.00433   -0.01881
  1 Pd    0.00294   -0.00771    0.02252
  2 Pd    0.00095   -0.00253   -0.02434
  3 Pd    0.01646    0.01232    0.03180
  4 Au    0.01975   -0.00761    0.01765
  5 Pd    0.02170   -0.00902   -0.02333
  6 Au   -0.01756    0.00253    0.00927
  7 Pd   -0.01047    0.03392   -0.01281
  8 Pd   -0.00828   -0.00359    0.00870
  9 Pd   -0.02537    0.01182    0.00946
 10 Pd    0.02107   -0.01762    0.02920
 11 Au   -0.00211    0.01224    0.00541
 12 Pd   -0.00064   -0.00169    0.02496
 13 Pd    0.00706   -0.02088    0.03233
 14 Pd    0.01674   -0.02632   -0.00936
 15 Pd    0.00610    0.02166    0.01271
 16 Pd   -0.00991    0.00278   -0.02192
 17 Pd   -0.00505    0.01167    0.02944
 18 Au    0.00097   -0.00617   -0.00728
 19 Au    0.02542    0.00141   -0.00554
 20 Pd   -0.01541   -0.00091   -0.02276
 21 Pd   -0.01188    0.00028   -0.04511
 22 Pd   -0.02683    0.02320    0.02175
 23 Pd   -0.02797    0.02963   -0.03788
 24 Pd   -0.01217    0.00070   -0.03749
 25 Pd   -0.00429    0.00175   -0.00482
 26 Pd   -0.00181   -0.00660   -0.03781
 27 Pd    0.00265   -0.02721    0.00252
 28 Pd    0.02335    0.01367    0.01215
 29 Pd   -0.00533   -0.00325   -0.01363
 30 Pd    0.00755   -0.00295   -0.00839
 31 Pd    0.01768   -0.00640   -0.00956
 32 Pd   -0.00431   -0.01977    0.01247
 33 Au   -0.00087   -0.01182   -0.01571
 34 Pd   -0.01341   -0.00506    0.02439
 35 Pd   -0.00699    0.02012    0.01942
 36 Pd   -0.01026   -0.00588   -0.02794
 37 Pd    0.00654    0.00617    0.01358
 38 Au    0.00897   -0.00854    0.01601
 39 Pd   -0.01025   -0.04645    0.00683
 40 Pd    0.00300    0.01556    0.03637
 41 Pd   -0.03234   -0.01803   -0.02646
 42 Pd    0.00698    0.00947   -0.00974
 43 Pd   -0.00475    0.01094    0.02188
 44 Pd   -0.01388    0.00488    0.01951
 45 Pd    0.01772   -0.00586    0.02714
 46 Au   -0.02248   -0.00802    0.00603
 47 Pd    0.00077   -0.00088    0.00934
 48 Pd    0.02105   -0.00286   -0.02076
 49 Pd    0.00718    0.01364    0.01259
 50 Au    0.00428    0.00454    0.00612
 51 Pd   -0.01042   -0.01061   -0.03045
 52 Pd    0.01546    0.00943   -0.01221
 53 Pd   -0.00085    0.01025   -0.00173
 54 Pd    0.03051   -0.01426    0.02695
 55 Pd   -0.00288    0.00583    0.00464
 56 Au   -0.01002    0.04113   -0.02436
 57 Au    0.01511    0.00210    0.00468
 58 Pd    0.00960   -0.00523   -0.05250
 59 Pd   -0.01417   -0.01769   -0.01171
 60 Pd   -0.01050   -0.00253    0.01705
 61 Pd    0.01271   -0.01523    0.01894
 62 Au    0.01296    0.01662    0.01091

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.722851    0.019176    9.880576    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117108    2.474037    9.999502    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.559133    0.025691    9.987703    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.956252    2.443299    9.982072    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.385781    3.300074   12.318611    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950814    0.806756   12.338001    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.523423    3.284175   12.327182    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.098819    0.825440   12.324783    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.531039    1.633979   14.637239    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.967118    4.100089   14.721131    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.360240    1.641670   14.655431    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.763987    4.127144   14.762443    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.273522    4.943375   16.956405    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.797503    2.390309   16.955829    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.924520    2.419231   16.927253    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.553050    4.908989   10.006197    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.964869    7.343976    9.991726    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.374861    4.909036    9.979006    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.801327    7.341902    9.854078    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.216404    8.190607   12.302862    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.793434    5.742994   12.329837    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.366106    8.185713   12.301461    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.970222    5.758625   12.334810    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.385422    6.555674   14.666559    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.788783    9.017214   14.615343    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.222489    6.556833   14.622956    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.616580    9.017236   14.652842    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.351521    0.010125   16.992939    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.615015    7.377502   16.940521    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.525924   -0.004675   16.942301    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.816337    7.402267   16.894773    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.342648    0.007248    9.980141    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.802449    2.494292    9.954167    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.865812    0.016237    9.836198    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.292180    2.476172   10.020634    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.684425    3.274337   12.350699    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.304378    0.821999   12.321874    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.230227    3.300741   12.329256    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.813516    0.822118   12.279608    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.241640    1.654220   14.644032    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.638644    4.094868   14.632220    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.698709    1.637154   14.646959    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.109902    4.082669   14.640944    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.504851    4.881216   16.957987    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.131007    2.449200   16.938472    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.703721    4.912244   16.953662    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.288323    2.460760   17.080297    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.226092    4.898237   10.014188    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.637923    7.357189    9.982789    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.687776    4.891816   10.023146    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.110045    7.349226    9.879163    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.552808    8.188662   12.284694    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.103470    5.745940   12.309290    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.055232    8.172749   12.310204    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.641016    5.717303   12.321226    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.028080    6.534503   14.634148    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.459629    9.019289   14.665152    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.546575    6.535649   14.650177    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.986607    9.019865   14.614340    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.710897   -0.011297   16.937573    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.979277    7.399916   16.933043    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.886497   -0.005226   16.974300    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.106360    7.362373   17.133560    ( 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 18:15:18  -181.755556  -2.89
iter:   2 18:18:07  -184.018657  -2.77  -2.54
iter:   3 18:20:57  -181.499832  -3.15  -2.13
iter:   4 18:23:46  -181.438518  -4.07  -2.93
iter:   5 18:26:36  -181.435935c -4.75  -3.30
iter:   6 18:29:25  -181.432741c -4.95  -3.36
iter:   7 18:32:14  -181.431609c -5.14  -3.47
iter:   8 18:35:02  -181.431341c -5.52  -3.63
iter:   9 18:37:51  -181.431450c -5.93  -3.69
iter:  10 18:40:41  -181.430863c -6.02  -3.73
iter:  11 18:43:14  -181.431012c -5.96  -3.81
iter:  12 18:45:45  -181.430637c -6.34  -4.03c
iter:  13 18:48:22  -181.430638c -6.69  -4.11c
iter:  14 18:50:58  -181.430607c -6.93  -4.15c
iter:  15 18:53:37  -181.430683c -6.94  -4.20c
iter:  16 18:56:14  -181.430466c -7.07  -4.14c
iter:  17 18:58:52  -181.430491c -7.23  -4.32c
iter:  18 19:01:21  -181.430442c -7.33  -4.39c
iter:  19 19:04:09  -181.430443c -7.43c -4.48c

Converged after 19 iterations.

Dipole moment: (-34.048356, -2.435656, 0.085896) |e|*Ang

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

Kinetic:       -332.765613
Potential:      +61.436816
External:        +0.000000
XC:             +96.153981
Entropy (-ST):   -3.478219
Local:           -4.516516
--------------------------
Free energy:   -183.169553
Extrapolated:  -181.430443

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50893    1.42225
  0   470     -0.50259    1.39587
  0   471     -0.47823    1.28853
  0   472     -0.46111    1.20828

  1   469     -0.46080    1.20678
  1   470     -0.44957    1.15246
  1   471     -0.44066    1.10867
  1   472     -0.42729    1.04224


Fermi level: -0.41884

No gap

Forces in eV/Ang:
  0 Au   -0.00170    0.00587   -0.01025
  1 Pd   -0.00232   -0.00701    0.01656
  2 Pd    0.00515    0.00028   -0.01720
  3 Pd    0.00815    0.00775    0.03252
  4 Au   -0.01285    0.00282    0.02339
  5 Pd   -0.00585    0.00481   -0.01495
  6 Au    0.00530   -0.00465    0.00235
  7 Pd    0.01200    0.00568   -0.00335
  8 Pd   -0.00670   -0.00873    0.00920
  9 Pd   -0.00366   -0.00711    0.00160
 10 Pd   -0.01603    0.01815    0.03363
 11 Au    0.00152    0.00560    0.00818
 12 Pd   -0.02095    0.00553    0.00625
 13 Pd   -0.00524    0.00648    0.01048
 14 Pd    0.01242   -0.00588   -0.01307
 15 Pd    0.00543    0.00723    0.00779
 16 Pd   -0.00365   -0.01006   -0.03458
 17 Pd   -0.00444    0.00545    0.03832
 18 Au    0.00856    0.00177    0.01109
 19 Au    0.01073    0.00445   -0.00718
 20 Pd    0.00448    0.00345   -0.00242
 21 Pd   -0.00080    0.01275   -0.02058
 22 Pd   -0.01027   -0.00498   -0.00477
 23 Pd    0.00455    0.01502   -0.03181
 24 Pd   -0.00522    0.00411   -0.01674
 25 Pd   -0.01277   -0.00265    0.01890
 26 Pd   -0.01429    0.00304   -0.01193
 27 Pd    0.00258   -0.01884   -0.01271
 28 Pd    0.00965   -0.00306   -0.00188
 29 Pd   -0.00237   -0.00759   -0.03547
 30 Pd   -0.00114   -0.00997   -0.02339
 31 Pd    0.00607   -0.00140   -0.01172
 32 Pd   -0.00191   -0.01305    0.02859
 33 Au   -0.00650   -0.00154    0.00094
 34 Pd   -0.00638    0.01399    0.01407
 35 Pd   -0.01607    0.01700    0.01052
 36 Pd   -0.00283    0.01047    0.00173
 37 Pd    0.02911    0.00343    0.01692
 38 Au   -0.00275    0.01072    0.00662
 39 Pd   -0.00156   -0.00776    0.00375
 40 Pd    0.00298    0.00984    0.02587
 41 Pd   -0.00041   -0.00009   -0.02416
 42 Pd   -0.01142   -0.00068    0.02551
 43 Pd    0.01276   -0.00214    0.00611
 44 Pd   -0.00719    0.00545   -0.00546
 45 Pd    0.00840   -0.00108    0.02202
 46 Au   -0.00530   -0.00898   -0.02209
 47 Pd    0.00733   -0.00394    0.01750
 48 Pd    0.01277   -0.00264   -0.00704
 49 Pd    0.00071    0.00255    0.00837
 50 Au   -0.00533    0.00065    0.01092
 51 Pd    0.00271   -0.01515    0.00880
 52 Pd    0.00123    0.00308    0.01995
 53 Pd   -0.01249   -0.00895    0.00083
 54 Pd    0.00984    0.00014    0.01865
 55 Pd   -0.00428    0.00008   -0.00332
 56 Au    0.00551   -0.00525   -0.01658
 57 Au   -0.00118    0.00998   -0.00070
 58 Pd   -0.00047   -0.01226   -0.02648
 59 Pd   -0.00892   -0.02085   -0.03183
 60 Pd    0.00780   -0.00590    0.00658
 61 Pd    0.00792   -0.01135    0.00288
 62 Au    0.00596    0.00450   -0.02603

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    57.408    57.408   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    286.587   286.587   1.2% |
Hamiltonian:                                35.127     0.188   0.0% |
 Atomic:                                     9.085     7.717   0.0% |
  XC Correction:                             1.368     1.368   0.0% |
 Calculate atomic Hamiltonians:             19.654    19.654   0.1% |
 Communicate:                                0.009     0.009   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.092     0.092   0.0% |
 XC 3D grid:                                 6.098     6.098   0.0% |
LCAO initialization:                       252.911     0.381   0.0% |
 LCAO eigensolver:                           8.695     0.002   0.0% |
  Calculate projections:                     0.113     0.113   0.0% |
  DenseAtomicCorrection:                     0.109     0.109   0.0% |
  Distribute overlap matrix:                 0.308     0.308   0.0% |
  Orbital Layouts:                           1.312     1.312   0.0% |
  Potential matrix:                          6.786     6.786   0.0% |
  Sum over cells:                            0.065     0.065   0.0% |
 LCAO to grid:                             241.837   241.837   1.0% |
 Set positions (LCAO WFS):                   1.998     0.455   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.129     1.129   0.0% |
  ST tci:                                    0.331     0.331   0.0% |
  mktci:                                     0.079     0.079   0.0% |
PWDescriptor:                                0.747     0.747   0.0% |
Redistribute:                                0.097     0.097   0.0% |
SCF-cycle:                               23817.570  1394.382   5.7% |-|
 Davidson:                               20014.942  3942.814  16.1% |-----|
  Apply H:                                1665.013  1625.908   6.6% |--|
   HMM T:                                   39.105    39.105   0.2% |
  Subspace diag:                          3269.035     0.052   0.0% |
   calc_h_matrix:                         2308.997   648.478   2.6% ||
    Apply H:                              1660.519  1619.556   6.6% |--|
     HMM T:                                 40.963    40.963   0.2% |
   diagonalize:                             58.854    58.854   0.2% |
   rotate_psi:                             901.132   901.132   3.7% ||
  calc. matrices:                         7087.031  3772.887  15.4% |-----|
   Apply H:                               3314.143  3236.015  13.2% |----|
    HMM T:                                  78.128    78.128   0.3% |
  diagonalize:                            2321.361  2321.361   9.5% |---|
  rotate_psi:                             1729.688  1729.688   7.0% |--|
 Density:                                 1542.671     0.011   0.0% |
  Atomic density matrices:                   4.073     4.073   0.0% |
  Mix:                                     587.286   587.286   2.4% ||
  Multipole moments:                         0.201     0.201   0.0% |
  Pseudo density:                          951.099   951.089   3.9% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              795.384     4.046   0.0% |
  Atomic:                                  169.088   134.744   0.5% |
   XC Correction:                           34.343    34.343   0.1% |
  Calculate atomic Hamiltonians:           468.258   468.258   1.9% ||
  Communicate:                               0.142     0.142   0.0% |
  Poisson:                                   1.914     1.914   0.0% |
  XC 3D grid:                              151.936   151.936   0.6% |
 Orthonormalize:                            70.192     0.003   0.0% |
  calc_s_matrix:                            12.084    12.084   0.0% |
  inverse-cholesky:                          0.884     0.884   0.0% |
  projections:                              38.927    38.927   0.2% |
  rotate_psi_s:                             18.293    18.293   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      92.397    92.397   0.4% |
-------------------------------------------------------------------
Total:                                             24542.847 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 19:04:58 2023
