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

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 11:45:06 2023
Arch:   x86_64
Pid:    89404
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: 251.86 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               
                 Au     Pd    Pd     PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PAu    Pd     Au            
       Au     Pd    APd    APd    Au     Au                 
                          Pd     Pd     Pd     Pd           
               Au    PPd    PPd    PPd    Pd                
                                                            
                Au    PAu    PPd    PPd    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Au     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 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 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     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 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     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 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     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 11:52:00  -233.999374
iter:   2 11:54:32  -220.889797  -1.30  -1.20
iter:   3 11:57:04  -234.920024  -1.40  -1.26
iter:   4 11:59:33  -205.063105  -1.25  -1.23
iter:   5 12:02:02  -195.164220  -0.70  -1.37
iter:   6 12:04:31  -187.527505  -1.82  -1.71
iter:   7 12:07:00  -184.237765  -2.24  -1.78
iter:   8 12:09:28  -182.088532  -2.18  -1.85
iter:   9 12:11:55  -183.207933  -2.25  -1.95
iter:  10 12:14:25  -181.485669  -2.37  -1.99
iter:  11 12:16:54  -181.066949  -3.14  -2.12
iter:  12 12:19:24  -180.876351  -3.32  -2.16
iter:  13 12:21:52  -180.670612c -3.01  -2.22
iter:  14 12:24:20  -180.591423c -3.05  -2.33
iter:  15 12:26:45  -180.685471c -3.35  -2.46
iter:  16 12:29:15  -180.479461c -3.51  -2.49
iter:  17 12:31:43  -180.441076c -3.59  -2.68
iter:  18 12:34:04  -180.418381c -4.00  -2.85
iter:  19 12:36:37  -180.413841c -4.57  -3.02
iter:  20 12:39:08  -180.407652c -4.57  -3.07
iter:  21 12:41:37  -180.411442c -4.63  -3.20
iter:  22 12:44:08  -180.406114c -5.12  -3.22
iter:  23 12:46:37  -180.405400c -5.39  -3.29
iter:  24 12:49:09  -180.405024c -5.50  -3.43
iter:  25 12:51:39  -180.405881c -5.35  -3.53
iter:  26 12:54:08  -180.405062c -6.10  -3.66
iter:  27 12:56:36  -180.405762c -6.10  -3.75
iter:  28 12:59:06  -180.405140c -5.96  -3.79
iter:  29 13:01:34  -180.405858c -6.30  -3.72
iter:  30 13:04:06  -180.405801c -6.56  -3.88
iter:  31 13:06:38  -180.405846c -6.58  -3.99
iter:  32 13:09:07  -180.405466c -6.36  -4.12c
iter:  33 13:11:37  -180.405709c -6.97  -4.29c
iter:  34 13:14:06  -180.405361c -7.04  -4.41c
iter:  35 13:16:38  -180.405682c -7.44c -4.45c

Converged after 35 iterations.

Dipole moment: (-34.220726, -0.164785, 0.044829) |e|*Ang

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

Kinetic:       -295.170767
Potential:      +29.460071
External:        +0.000000
XC:             +91.504261
Entropy (-ST):   -3.474491
Local:           -4.462002
--------------------------
Free energy:   -182.142928
Extrapolated:  -180.405682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.48088    1.39202
  0   470     -0.47321    1.35909
  0   471     -0.46678    1.33077
  0   472     -0.46057    1.30285

  1   469     -0.45053    1.25657
  1   470     -0.43207    1.16850
  1   471     -0.40894    1.05441
  1   472     -0.38971    0.95835


Fermi level: -0.39804

No gap

Forces in eV/Ang:
  0 Au    0.00305    0.00464   -0.44617
  1 Pd    0.05905    0.00124   -0.18858
  2 Pd    0.15869   -0.02033    0.05840
  3 Pd    0.07842   -0.07338   -0.03745
  4 Pd    0.17300   -0.07777   -0.24155
  5 Pd    0.10089   -0.17415    0.04120
  6 Au    0.23841   -0.15504   -0.49513
  7 Pd    0.20027   -0.31539    0.03264
  8 Pd    0.19911   -0.39475    0.12411
  9 Au    0.34799    0.22127    0.55838
 10 Pd   -0.12077   -0.27845   -0.17778
 11 Au   -0.25295    0.30661    0.18350
 12 Pd   -0.06787    0.17236    0.08892
 13 Au   -0.13418    0.09044    0.43886
 14 Pd   -0.16866   -0.13912   -0.06323
 15 Pd    0.03881    0.10678   -0.04423
 16 Pd   -0.08057   -0.11333    0.08836
 17 Pd    0.01866    0.01757    0.09954
 18 Pd    0.07617   -0.09315    0.09119
 19 Pd    0.00484    0.00672    0.07223
 20 Pd   -0.00189    0.10026   -0.09698
 21 Pd    0.00073   -0.13403    0.12513
 22 Pd    0.09905    0.27080   -0.10134
 23 Pd    0.00370    0.13177    0.14743
 24 Pd    0.08012   -0.17926   -0.07062
 25 Pd   -0.26640    0.28483   -0.06354
 26 Pd   -0.12472    0.15873   -0.11355
 27 Pd   -0.28129    0.04433   -0.04134
 28 Pd   -0.30204    0.15815    0.07059
 29 Pd    0.04160   -0.02825   -0.13024
 30 Pd    0.03175    0.09113   -0.26048
 31 Pd   -0.00234    0.01516    0.10171
 32 Pd   -0.00127   -0.02402    0.10394
 33 Pd   -0.15171    0.00191    0.08469
 34 Pd   -0.13018    0.05041   -0.05890
 35 Au   -0.24959    0.01131   -0.61084
 36 Pd   -0.29271   -0.15483    0.02853
 37 Pd   -0.16944   -0.10309   -0.35760
 38 Pd    0.00121   -0.02217    0.02766
 39 Pd   -0.07675   -0.22301   -0.35293
 40 Au   -0.54488    0.00243   -0.01193
 41 Au    0.00649   -0.58265    0.18881
 42 Au    0.44649    0.02550    0.19212
 43 Pd    0.16395   -0.02756    0.06672
 44 Pd    0.16109   -0.18368    0.20344
 45 Au   -0.10208   -0.14521    1.03469
 46 Pd    0.02396   -0.06106    0.25784
 47 Pd   -0.04033    0.00048    0.11134
 48 Pd    0.01172    0.02814    0.11257
 49 Pd   -0.01644    0.11366   -0.03357
 50 Pd   -0.00569    0.02295    0.11480
 51 Pd    0.00053   -0.00364    0.07130
 52 Pd    0.07151    0.38630   -0.28718
 53 Pd   -0.00660    0.09712   -0.11715
 54 Pd   -0.15649    0.22284   -0.29340
 55 Au   -0.16786    0.54165   -0.45159
 56 Pd   -0.01648    0.17366   -0.41725
 57 Pd    0.36461    0.20250   -0.20316
 58 Pd    0.05932   -0.22821   -0.24450
 59 Pd    0.14269   -0.11760    0.00561
 60 Pd    0.18124   -0.03145   -0.20612
 61 Au    0.19417   -0.05178    0.48402
 62 Au    0.13761    0.07510    0.64798

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.702577    0.000464    9.955383    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126941    2.457496    9.981142    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.555669   -0.002033   10.005840    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.966407    2.450034    9.996255    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.394629    3.268719   12.292678    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968654    0.801709   12.320953    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.563642    3.260992   12.267320    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.141063    0.787585   12.320096    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.559711    1.598773   14.646076    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.993364    4.117747   14.689503    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365252    1.610403   14.615887    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.770798    4.126281   14.652015    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.208071    4.931980   16.959390    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.782676    2.466416   16.994384    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.941699    2.443460   16.944175    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.543681    4.925422    9.995577    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.950508    7.360783   10.008836    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.379195    4.916501   10.009954    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.803711    7.362801   10.009119    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.215342    8.191912   12.324056    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.795905    5.743894   12.307134    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377402    8.177837   12.329346    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.968470    5.760948   12.306699    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377699    6.566169   14.648408    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.804106    8.992439   14.626603    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.188218    6.581475   14.627311    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.621150    9.026237   14.622311    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.349200    0.004433   16.946364    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.603419    7.387931   16.957557    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.543961   -0.002825   16.937474    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.799269    7.381229   16.924450    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377095    0.001516   10.010171    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.795966    2.454970   10.010394    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.849572    0.000191   10.008469    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.270490    2.462413    9.994110    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.677312    3.277627   12.255749    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.254237    0.803641   12.319686    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.197914    3.266187   12.281072    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796215    0.816907   12.319598    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.207184    1.615947   14.598372    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.579135    4.095863   14.632472    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.702921    1.579983   14.652546    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.165685    4.098170   14.652877    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.556195    4.911988   16.957170    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.137146    2.439004   16.970841    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.692063    4.900224   17.053967    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.285904    2.451266   16.976282    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.210825    4.914792   10.011134    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.634795    7.374930   10.011257    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.700628    4.926111    9.996643    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.120467    7.374411   10.011480    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539854    8.190876   12.323962    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.128187    5.772498   12.288115    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.051727    8.200953   12.305117    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.617973    5.756152   12.287493    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.035601    6.607157   14.588506    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.469503    9.027730   14.591940    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.576262    6.573242   14.613350    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.964497    8.987543   14.609215    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.716541   -0.011760   16.951058    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.976689    7.368971   16.929886    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.884160   -0.005178   16.998900    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.134797    7.379626   17.015295    ( 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 13:20:18  -198.343893  -1.19
iter:   2 13:22:51  -224.590273  -1.25  -1.71
iter:   3 13:25:23  -184.086689  -1.83  -1.52
iter:   4 13:27:56  -181.760783  -2.36  -2.09
iter:   5 13:30:27  -181.246013  -2.84  -2.30
iter:   6 13:32:59  -181.155503  -2.91  -2.44
iter:   7 13:35:31  -181.193016c -3.30  -2.46
iter:   8 13:38:04  -180.875414c -3.42  -2.44
iter:   9 13:40:37  -180.848852c -3.95  -2.77
iter:  10 13:43:10  -180.841794c -4.46  -2.87
iter:  11 13:45:43  -180.833835c -4.46  -2.95
iter:  12 13:48:16  -180.829018c -4.46  -3.04
iter:  13 13:50:50  -180.834719c -4.50  -3.18
iter:  14 13:53:27  -180.840519c -4.81  -3.11
iter:  15 13:56:05  -180.826295c -5.12  -3.12
iter:  16 13:58:42  -180.826673c -5.27  -3.34
iter:  17 14:01:19  -180.825665c -5.46  -3.43
iter:  18 14:03:56  -180.825264c -5.55  -3.52
iter:  19 14:06:36  -180.824497c -5.74  -3.60
iter:  20 14:09:06  -180.828629c -5.68  -3.64
iter:  21 14:11:36  -180.824200c -5.71  -3.48
iter:  22 14:14:08  -180.824371c -5.99  -3.78
iter:  23 14:16:43  -180.824317c -6.03  -3.89
iter:  24 14:19:15  -180.824328c -6.57  -3.99
iter:  25 14:21:48  -180.824182c -6.84  -4.03c
iter:  26 14:24:21  -180.824817c -6.82  -4.08c
iter:  27 14:26:54  -180.824109c -6.79  -3.97
iter:  28 14:29:29  -180.824276c -6.98  -4.16c
iter:  29 14:32:01  -180.824273c -7.06  -4.24c
iter:  30 14:34:34  -180.824299c -7.29  -4.34c
iter:  31 14:37:08  -180.824190c -7.48c -4.42c

Converged after 31 iterations.

Dipole moment: (-30.000011, -0.859364, 0.024781) |e|*Ang

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

Kinetic:       -313.622852
Potential:      +45.398472
External:        +0.000000
XC:             +93.575505
Entropy (-ST):   -3.500129
Local:           -4.425250
--------------------------
Free energy:   -182.574254
Extrapolated:  -180.824190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.48850    1.40155
  0   470     -0.48174    1.37280
  0   471     -0.47081    1.32485
  0   472     -0.46477    1.29754

  1   469     -0.45192    1.23795
  1   470     -0.43617    1.16237
  1   471     -0.41913    1.07848
  1   472     -0.39840    0.97498


Fermi level: -0.40340

No gap

Forces in eV/Ang:
  0 Au   -0.01272   -0.01161   -0.17198
  1 Pd    0.02518   -0.05276   -0.19266
  2 Pd    0.07206   -0.01684    0.03049
  3 Pd    0.09136   -0.07757   -0.14027
  4 Pd    0.01586    0.02204    0.05645
  5 Pd    0.06949   -0.06024   -0.03223
  6 Au    0.03917    0.03245    0.11627
  7 Pd   -0.02721   -0.07792   -0.02902
  8 Pd    0.01838    0.01920   -0.07148
  9 Au    0.11732    0.00672    0.07272
 10 Pd    0.04723    0.05238   -0.02185
 11 Au   -0.09163   -0.01479    0.10913
 12 Pd   -0.01444    0.10333    0.08358
 13 Au   -0.02700   -0.02828    0.10439
 14 Pd   -0.07806   -0.11834    0.01021
 15 Pd    0.02073    0.05593   -0.09284
 16 Pd   -0.02599    0.02057    0.03777
 17 Pd   -0.00054    0.00261    0.03361
 18 Pd    0.02355    0.00997    0.06810
 19 Pd    0.00995   -0.00078   -0.00904
 20 Pd   -0.02174    0.01054    0.02732
 21 Pd    0.03096    0.02750   -0.07724
 22 Pd    0.07060   -0.03908    0.04734
 23 Pd    0.03823    0.06836    0.04611
 24 Pd    0.02185   -0.09948   -0.05312
 25 Pd   -0.04669    0.07494   -0.05451
 26 Pd   -0.05193    0.00664   -0.04780
 27 Pd   -0.03481   -0.02436   -0.08647
 28 Pd   -0.03091    0.00618   -0.02956
 29 Pd   -0.02358   -0.04704   -0.01138
 30 Pd    0.00334    0.05644   -0.08266
 31 Pd    0.01284    0.01472    0.03148
 32 Pd   -0.02011   -0.05521   -0.05045
 33 Pd   -0.06305   -0.01921    0.03792
 34 Pd   -0.09177   -0.05621   -0.18908
 35 Au    0.06197   -0.01652    0.19656
 36 Pd    0.01873   -0.09793   -0.10269
 37 Pd   -0.11951    0.01596   -0.04002
 38 Pd   -0.05874   -0.01235   -0.07999
 39 Pd   -0.11409   -0.02608    0.05596
 40 Au    0.18775    0.01610   -0.00734
 41 Au    0.03033    0.14359   -0.07153
 42 Au   -0.18082    0.00074   -0.08101
 43 Pd    0.00902    0.06269    0.13192
 44 Pd    0.03598   -0.06850    0.09697
 45 Au   -0.01846    0.03877    0.28095
 46 Pd   -0.01741   -0.02302    0.06021
 47 Pd   -0.02940    0.00211   -0.01232
 48 Pd    0.00931    0.05537    0.00863
 49 Pd    0.00861    0.10942   -0.14747
 50 Pd   -0.00334    0.06583   -0.01890
 51 Pd   -0.00015    0.04894   -0.05028
 52 Pd    0.04018   -0.02306    0.00021
 53 Pd   -0.02766    0.14464   -0.17435
 54 Pd   -0.08587    0.03274   -0.04543
 55 Au    0.03092   -0.11584    0.18349
 56 Pd    0.06478    0.01824    0.06758
 57 Pd   -0.04034    0.07670    0.01116
 58 Pd   -0.03357   -0.07641   -0.00985
 59 Pd    0.08435   -0.12410    0.06739
 60 Pd    0.09543   -0.02334   -0.09597
 61 Au    0.03059    0.01195    0.13851
 62 Au   -0.05042   -0.03518    0.15876

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.701252   -0.000721    9.931075    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.130418    2.451853    9.958002    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.565482   -0.004106   10.009878    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.977236    2.440750    9.980718    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.398603    3.270062   12.295558    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977433    0.792960   12.318038    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.570975    3.262435   12.273284    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.140776    0.775083   12.317413    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.564299    1.595645   14.640041    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.010519    4.121375   14.704640    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368730    1.612362   14.611207    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.757647    4.128724   14.666131    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205630    4.945327   16.969523    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.778017    2.464571   17.011346    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.931111    2.428939   16.944439    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.546415    4.932823    9.985039    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.946662    7.361500   10.014048    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.379383    4.917011   10.014866    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.807238    7.362646   10.017620    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.216473    8.191917   12.324035    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.793548    5.746342   12.308790    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.380732    8.179025   12.322706    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.977344    5.760315   12.310444    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.381848    6.575232   14.655290    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.807502    8.979414   14.619978    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.179710    6.593254   14.620630    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.613942    9.029036   14.615692    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.341771    0.002403   16.936546    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.596135    7.390672   16.955314    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.541978   -0.008241   16.934542    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.800045    7.388481   16.912162    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.378442    0.003293   10.014884    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.793793    2.448733   10.006349    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.840817   -0.001845   10.013648    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.258937    2.457047    9.973057    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.680679    3.276005   12.268803    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.252400    0.791103   12.309047    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.182870    3.266545   12.272081    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.789931    0.815291   12.311383    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.193939    1.610220   14.599736    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.592111    4.097621   14.631528    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.706259    1.587727   14.647355    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.152158    4.098584   14.646714    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.559317    4.918349   16.972196    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.143121    2.429244   16.983914    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.688742    4.902473   17.097695    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.284351    2.447995   16.986127    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.207142    4.915024   10.011276    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.635948    7.381238   10.013662    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.701336    4.939340    9.980386    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.120035    7.381773   10.010962    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539844    8.196077   12.319507    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.133436    5.775101   12.284364    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.048674    8.217742   12.284879    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.606707    5.762592   12.278765    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.036712    6.601851   14.602251    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.476234    9.031968   14.593705    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.576726    6.584129   14.611877    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.961676    8.976350   14.604946    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.727462   -0.026615   16.958360    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.989305    7.366055   16.916885    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.889992   -0.004578   17.020115    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.131198    7.376840   17.040837    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:40:48  -183.639555  -2.11
iter:   2 14:43:19  -192.744827  -1.93  -2.10
iter:   3 14:45:52  -181.751548  -2.38  -1.82
iter:   4 14:48:26  -181.001654  -3.24  -2.39
iter:   5 14:51:00  -180.940663  -3.71  -2.75
iter:   6 14:53:33  -180.906233c -4.17  -2.86
iter:   7 14:56:05  -180.896156c -4.44  -3.00
iter:   8 14:58:38  -180.890803c -4.38  -3.12
iter:   9 15:01:11  -180.895096c -4.84  -3.24
iter:  10 15:03:43  -180.887864c -5.19  -3.23
iter:  11 15:06:15  -180.887961c -5.42  -3.36
iter:  12 15:08:49  -180.886305c -5.59  -3.45
iter:  13 15:11:18  -180.885952c -5.41  -3.51
iter:  14 15:13:51  -180.885421c -5.77  -3.65
iter:  15 15:16:25  -180.886572c -6.08  -3.68
iter:  16 15:19:00  -180.885152c -6.18  -3.67
iter:  17 15:21:35  -180.885448c -6.11  -3.73
iter:  18 15:24:09  -180.884849c -6.23  -3.86
iter:  19 15:26:38  -180.884964c -6.28  -3.93
iter:  20 15:29:14  -180.884847c -6.67  -4.06c
iter:  21 15:31:48  -180.885413c -6.61  -4.12c
iter:  22 15:34:21  -180.884819c -6.93  -4.04c
iter:  23 15:36:55  -180.885013c -6.90  -4.20c
iter:  24 15:39:28  -180.884877c -6.93  -4.29c
iter:  25 15:41:59  -180.885009c -7.31  -4.38c
iter:  26 15:44:29  -180.884979c -7.52c -4.43c

Converged after 26 iterations.

Dipole moment: (-31.437045, -0.322877, 0.018915) |e|*Ang

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

Kinetic:       -319.980511
Potential:      +50.747360
External:        +0.000000
XC:             +94.579600
Entropy (-ST):   -3.498915
Local:           -4.481970
--------------------------
Free energy:   -182.634436
Extrapolated:  -180.884979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49214    1.40217
  0   470     -0.48276    1.36212
  0   471     -0.47294    1.31872
  0   472     -0.46614    1.28787

  1   469     -0.45383    1.23047
  1   470     -0.43847    1.15660
  1   471     -0.42359    1.08329
  1   472     -0.40186    0.97483


Fermi level: -0.40689

No gap

Forces in eV/Ang:
  0 Au    0.00090   -0.00381   -0.11348
  1 Pd    0.00764    0.00353   -0.03481
  2 Pd    0.01975   -0.00334   -0.00417
  3 Pd    0.02845   -0.01465   -0.05721
  4 Pd   -0.04074    0.01541    0.03624
  5 Pd   -0.00995    0.06379   -0.03049
  6 Au    0.02267   -0.00943   -0.00632
  7 Pd   -0.03154    0.01768   -0.08021
  8 Pd   -0.02998    0.08135   -0.07242
  9 Au   -0.15782    0.02939    0.06794
 10 Pd    0.03034    0.03537    0.00997
 11 Au    0.18086   -0.00921    0.10456
 12 Pd    0.00271    0.04122    0.00911
 13 Au   -0.00969   -0.02503    0.05883
 14 Pd   -0.04470   -0.07353    0.02461
 15 Pd    0.01230   -0.00999   -0.03459
 16 Pd   -0.00398    0.02862    0.00863
 17 Pd   -0.00779   -0.00957    0.01147
 18 Pd    0.00956    0.02435    0.02062
 19 Pd    0.00835   -0.00044   -0.03265
 20 Pd   -0.02496   -0.01393    0.06246
 21 Pd    0.00596    0.02991   -0.08726
 22 Pd    0.02181   -0.04356    0.06559
 23 Pd    0.00636   -0.00071   -0.03237
 24 Pd   -0.05414    0.07521   -0.05581
 25 Pd    0.06479   -0.09232   -0.03955
 26 Pd    0.04892   -0.04634   -0.04420
 27 Pd    0.01677   -0.04285   -0.07138
 28 Pd    0.01081   -0.00858   -0.01828
 29 Pd   -0.02490   -0.03290    0.00303
 30 Pd    0.01729    0.00616    0.01948
 31 Pd    0.01152    0.02210   -0.09346
 32 Pd   -0.02636   -0.02366   -0.08363
 33 Pd   -0.02001   -0.01808   -0.03536
 34 Pd   -0.00113   -0.00379   -0.06121
 35 Au    0.00334   -0.02138   -0.10173
 36 Pd    0.04847    0.01396   -0.06781
 37 Pd    0.00937   -0.00007    0.04309
 38 Pd   -0.00517    0.02046   -0.01945
 39 Pd    0.00021    0.04615    0.06416
 40 Au   -0.02239    0.03526    0.06980
 41 Au   -0.02552   -0.01618    0.02531
 42 Au    0.01553    0.04553    0.09691
 43 Pd   -0.03784    0.01307    0.02663
 44 Pd   -0.01809   -0.00557    0.02170
 45 Au    0.00584   -0.01045    0.14981
 46 Pd    0.00441   -0.00006   -0.00335
 47 Pd   -0.01419   -0.00633   -0.04532
 48 Pd   -0.00438    0.03111   -0.05527
 49 Pd    0.00558    0.00986   -0.04025
 50 Pd    0.00415    0.03813   -0.05502
 51 Pd   -0.01744   -0.00553   -0.02811
 52 Pd   -0.01700   -0.01590    0.01380
 53 Pd    0.01714   -0.04141    0.04091
 54 Pd    0.02491   -0.01305    0.02734
 55 Au    0.02635   -0.02115    0.07561
 56 Pd   -0.01015   -0.05634    0.09184
 57 Pd   -0.09358   -0.04872    0.04345
 58 Pd    0.01240    0.08898    0.02096
 59 Pd    0.03040   -0.03367   -0.00590
 60 Pd    0.01628   -0.01833   -0.01268
 61 Au    0.01354   -0.02427    0.06866
 62 Au   -0.01746    0.00332    0.08383

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.700849   -0.001604    9.907758    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132763    2.450075    9.944666    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.571876   -0.005334   10.011090    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.984843    2.435326    9.968096    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.395866    3.272173   12.300288    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.979913    0.796478   12.313519    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.576914    3.261584   12.273808    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.137497    0.771582   12.307293    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.563082    1.602868   14.629709    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.999900    4.126609   14.719453    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373279    1.616558   14.610150    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.772649    4.129278   14.683920    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204849    4.955568   16.974676    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.774819    2.461195   17.025569    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.921549    2.414629   16.947213    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.548960    4.934779    9.976918    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.944545    7.364799   10.017240    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.378606    4.916155   10.018291    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.809857    7.365163   10.023460    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.217874    8.191883   12.320457    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.789784    5.745916   12.316348    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.382704    8.182610   12.310448    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.983481    5.755682   12.319160    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.384188    6.578943   14.654577    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.802811    8.982567   14.610893    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.183236    6.587893   14.613394    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.616466    9.025172   14.607842    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.340204   -0.003177   16.924512    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.593900    7.391094   16.952512    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.538459   -0.014152   16.933473    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.802386    7.392187   16.909067    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.380272    0.006535   10.006263    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789941    2.443567    9.995463    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.834818   -0.004692   10.011801    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.254056    2.454646    9.957797    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.681827    3.272961   12.260935    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.256590    0.787510   12.297253    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.177751    3.266453   12.272748    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.786911    0.816952   12.306042    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.188670    1.612789   14.606826    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.593408    4.102331   14.639101    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.704654    1.587625   14.648639    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.149655    4.103994   14.655799    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.556560    4.922244   16.981194    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.143717    2.424435   16.991889    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.687903    4.901839   17.133942    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.284305    2.446590   16.990110    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.204010    4.914393   10.006398    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.635919    7.387290   10.008529    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702211    4.945831    9.969428    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.120329    7.389022   10.004730    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.537851    8.197452   12.314728    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.133682    5.775124   12.283870    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.049434    8.219725   12.281461    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.604852    5.764075   12.277875    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.039787    6.598548   14.615228    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.477646    9.027553   14.603970    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.567012    6.583220   14.615827    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.962126    8.981679   14.605160    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.735466   -0.036460   16.960525    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.996436    7.362766   16.909962    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.894212   -0.007226   17.037203    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.128108    7.376303   17.061684    ( 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 15:48:14  -181.531790  -2.54
iter:   2 15:50:46  -181.472430  -2.75  -2.42
iter:   3 15:53:19  -181.827035c -3.11  -2.47
iter:   4 15:55:50  -180.936228  -3.65  -2.33
iter:   5 15:58:21  -180.928369  -4.47  -3.08
iter:   6 16:00:55  -180.921825c -4.48  -3.18
iter:   7 16:03:26  -180.919808c -5.00  -3.30
iter:   8 16:05:59  -180.918713c -5.08  -3.42
iter:   9 16:08:32  -180.919410c -5.51  -3.53
iter:  10 16:11:05  -180.919425c -5.53  -3.59
iter:  11 16:13:36  -180.917934c -5.62  -3.48
iter:  12 16:16:09  -180.917572c -6.01  -3.81
iter:  13 16:18:41  -180.917403c -6.21  -3.92
iter:  14 16:21:12  -180.917233c -6.57  -3.99
iter:  15 16:23:42  -180.917394c -6.68  -4.07c
iter:  16 16:26:14  -180.917000c -6.80  -4.11c
iter:  17 16:28:46  -180.917181c -6.81  -4.08c
iter:  18 16:31:17  -180.917075c -6.90  -4.24c
iter:  19 16:33:50  -180.917059c -7.05  -4.35c
iter:  20 16:36:18  -180.917029c -7.16  -4.44c
iter:  21 16:38:49  -180.917125c -7.45c -4.54c

Converged after 21 iterations.

Dipole moment: (-31.042148, 1.098830, 0.017207) |e|*Ang

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

Kinetic:       -324.508655
Potential:      +54.468760
External:        +0.000000
XC:             +95.390366
Entropy (-ST):   -3.490612
Local:           -4.522289
--------------------------
Free energy:   -182.662431
Extrapolated:  -180.917125

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49544    1.40291
  0   470     -0.48292    1.34921
  0   471     -0.47431    1.31085
  0   472     -0.46802    1.28217

  1   469     -0.45641    1.22794
  1   470     -0.44080    1.15273
  1   471     -0.42706    1.08502
  1   472     -0.40322    0.96605


Fermi level: -0.41001

No gap

Forces in eV/Ang:
  0 Au    0.00733    0.01372   -0.07787
  1 Pd    0.01136    0.02450    0.01456
  2 Pd   -0.01507    0.01878   -0.03590
  3 Pd   -0.02800    0.03076   -0.01077
  4 Pd   -0.00794    0.01941    0.04632
  5 Pd   -0.02175    0.05593   -0.02528
  6 Au   -0.04168    0.01271   -0.07111
  7 Pd   -0.02509    0.07073   -0.08461
  8 Pd   -0.03685    0.03138   -0.02584
  9 Au    0.00963    0.00714    0.03411
 10 Pd   -0.00710    0.04783    0.01912
 11 Au   -0.02864   -0.01748    0.03873
 12 Pd    0.02390   -0.00699    0.03477
 13 Au    0.00026   -0.02918    0.03633
 14 Pd   -0.01750   -0.03980    0.00983
 15 Pd    0.00336   -0.02918    0.02060
 16 Pd    0.00867   -0.00202   -0.00597
 17 Pd   -0.00558   -0.00332    0.01037
 18 Pd    0.00128    0.00388   -0.01568
 19 Pd    0.01526    0.00158   -0.01470
 20 Pd    0.00507   -0.03767    0.03250
 21 Pd   -0.03124    0.01851   -0.03878
 22 Pd   -0.04446   -0.00884    0.03700
 23 Pd   -0.01354   -0.03914   -0.05426
 24 Pd   -0.00508    0.06736   -0.04596
 25 Pd    0.06050   -0.02766   -0.00790
 26 Pd    0.01616   -0.00852   -0.03843
 27 Pd    0.02781   -0.02864   -0.03598
 28 Pd    0.02891   -0.01901   -0.00492
 29 Pd   -0.00522   -0.00733   -0.03859
 30 Pd    0.02685   -0.02617    0.01421
 31 Pd   -0.00188   -0.00063   -0.09747
 32 Pd    0.00052    0.02074   -0.04331
 33 Pd    0.01913    0.00660   -0.06112
 34 Pd    0.02219    0.01998   -0.00628
 35 Au   -0.00978    0.00775   -0.09290
 36 Pd    0.02200    0.06268   -0.02671
 37 Pd    0.06111   -0.00669    0.02375
 38 Pd    0.03131    0.01172    0.02965
 39 Pd    0.05653    0.01564    0.03649
 40 Au    0.05500   -0.01463    0.04434
 41 Au   -0.02874    0.02554    0.00993
 42 Au   -0.03738   -0.00619    0.07663
 43 Pd   -0.05290   -0.00968    0.03944
 44 Pd   -0.04070    0.01676   -0.01569
 45 Au    0.00150   -0.02742    0.07074
 46 Pd    0.00451    0.00890   -0.01350
 47 Pd   -0.00214   -0.00783   -0.01073
 48 Pd    0.00545   -0.00741   -0.05127
 49 Pd    0.00187   -0.01968    0.00861
 50 Pd   -0.00791   -0.01239   -0.04397
 51 Pd   -0.00915   -0.02768    0.03673
 52 Pd   -0.02487   -0.03530   -0.00406
 53 Pd    0.02846   -0.07874    0.07887
 54 Pd    0.06585   -0.04523    0.01103
 55 Au    0.01405   -0.01119    0.02344
 56 Pd    0.00716   -0.03305    0.03968
 57 Pd   -0.04111   -0.00870    0.03776
 58 Pd   -0.02172    0.06952   -0.00233
 59 Pd   -0.02016    0.02749   -0.02093
 60 Pd   -0.03415   -0.01685    0.01247
 61 Au    0.01130   -0.02349    0.01906
 62 Au    0.00925    0.00400    0.05129

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.701436   -0.000307    9.880554    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136203    2.451589    9.935700    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.574711   -0.003641   10.007299    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.986674    2.435271    9.957265    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.394063    3.276317   12.309999    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.979699    0.804600   12.307059    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.575155    3.263383   12.265372    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132095    0.777726   12.289614    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.557981    1.610553   14.619635    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.999278    4.130784   14.734289    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375268    1.626062   14.611558    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.773433    4.127326   14.700922    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.207454    4.962151   16.984170    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.772442    2.454918   17.040876    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.912332    2.399073   16.950082    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.551214    4.932960    9.973808    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.944034    7.366346   10.018934    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377448    4.915348   10.022380    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.811982    7.366987   10.025719    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.220976    8.192089   12.316537    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.788194    5.740720   12.325122    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.379851    8.187354   12.297448    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.981820    5.751833   12.329568    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.384220    6.576873   14.647716    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.800406    8.991299   14.598553    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.192126    6.583460   14.607410    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.618663    9.022508   14.597219    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.342126   -0.010465   16.911498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.595694    7.389015   16.949934    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.535558   -0.019173   16.926904    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.807527    7.391640   16.907299    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.381171    0.008382    9.988910    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.787690    2.442776    9.983021    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.832967   -0.005551   10.003097    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.252620    2.455229    9.945226    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.681825    3.272247   12.246746    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.261631    0.792339   12.285477    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.181113    3.265586   12.274921    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.788666    0.819142   12.306016    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.191601    1.615296   14.616053    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.604901    4.102893   14.649006    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.700404    1.593178   14.649532    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.140055    4.105828   14.669904    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.548128    4.924059   16.994242    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.139255    2.422648   16.996035    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.687108    4.898136   17.169972    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.284603    2.446565   16.991929    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.201455    4.913005   10.002418    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.636912    7.390442    9.999053    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.703062    4.948765    9.962050    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.119254    7.392261    9.995177    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.535557    8.195195   12.316718    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.131234    5.770334   12.282482    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.053288    8.212689   12.287133    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.611245    5.759450   12.277468    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.043648    6.593901   14.628014    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.480726    9.021373   14.615335    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.556192    6.583572   14.623028    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958624    8.992188   14.604236    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.738593   -0.040242   16.960040    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.997439    7.358168   16.905886    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.898946   -0.011745   17.052259    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.127109    7.376005   17.083973    ( 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 16:42:33  -181.571842  -2.50
iter:   2 16:45:05  -182.046741  -2.68  -2.39
iter:   3 16:47:37  -181.688657  -2.99  -2.35
iter:   4 16:50:08  -180.972978  -3.67  -2.36
iter:   5 16:52:39  -180.951126  -4.47  -2.98
iter:   6 16:55:12  -180.945114c -4.63  -3.15
iter:   7 16:57:43  -180.943332c -4.77  -3.28
iter:   8 17:00:14  -180.941945c -5.16  -3.42
iter:   9 17:02:46  -180.941173c -5.61  -3.51
iter:  10 17:05:17  -180.942888c -5.47  -3.58
iter:  11 17:07:49  -180.940472c -5.61  -3.61
iter:  12 17:10:21  -180.940525c -6.13  -3.80
iter:  13 17:12:54  -180.940430c -6.41  -3.95
iter:  14 17:15:26  -180.940080c -6.34  -3.99
iter:  15 17:17:57  -180.939981c -6.53  -4.09c
iter:  16 17:20:25  -180.940185c -6.70  -4.17c
iter:  17 17:22:58  -180.939918c -7.02  -4.23c
iter:  18 17:25:28  -180.940032c -6.93  -4.39c
iter:  19 17:28:08  -180.940003c -7.41c -4.51c

Converged after 19 iterations.

Dipole moment: (-31.149631, 2.621676, 0.015747) |e|*Ang

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

Kinetic:       -329.462064
Potential:      +58.544814
External:        +0.000000
XC:             +96.241061
Entropy (-ST):   -3.479709
Local:           -4.523960
--------------------------
Free energy:   -182.679858
Extrapolated:  -180.940003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49893    1.40416
  0   470     -0.48434    1.34142
  0   471     -0.47512    1.30005
  0   472     -0.46992    1.27621

  1   469     -0.46023    1.23091
  1   470     -0.44368    1.15123
  1   471     -0.42978    1.08269
  1   472     -0.40451    0.95657


Fermi level: -0.41320

No gap

Forces in eV/Ang:
  0 Au    0.00206    0.01182   -0.03226
  1 Pd   -0.00239    0.02159   -0.01225
  2 Pd   -0.02294    0.01132   -0.04611
  3 Pd   -0.02404    0.04379    0.02164
  4 Pd    0.01935   -0.00339   -0.00482
  5 Pd    0.01523    0.00157   -0.02329
  6 Au   -0.03780    0.03138   -0.00114
  7 Pd   -0.01275    0.04096   -0.03909
  8 Pd   -0.01301   -0.00131   -0.00494
  9 Au   -0.04204   -0.00512    0.02216
 10 Pd   -0.02305   -0.02221    0.01403
 11 Au    0.01681   -0.00343    0.01384
 12 Pd    0.02157   -0.04928    0.01690
 13 Au    0.00908   -0.02679    0.00809
 14 Pd    0.00571   -0.00322   -0.00263
 15 Pd    0.00076    0.00010    0.02396
 16 Pd    0.00467   -0.02013   -0.00433
 17 Pd    0.00150    0.00496    0.02334
 18 Pd   -0.00090   -0.01579   -0.02059
 19 Pd    0.00425    0.00073   -0.01906
 20 Pd    0.03471   -0.01431   -0.01285
 21 Pd   -0.02866    0.00846    0.01590
 22 Pd   -0.06388    0.02573   -0.00325
 23 Pd   -0.00698    0.03387   -0.02642
 24 Pd    0.00289    0.00142   -0.02829
 25 Pd   -0.00233    0.00694    0.02130
 26 Pd   -0.00153    0.04343   -0.02055
 27 Pd    0.01365   -0.00484    0.00116
 28 Pd    0.03083   -0.01009    0.00989
 29 Pd    0.00970    0.00124   -0.06519
 30 Pd    0.00277   -0.02463   -0.03425
 31 Pd   -0.00219   -0.01949   -0.00306
 32 Pd    0.01172    0.03684    0.03627
 33 Pd    0.02939    0.01340   -0.02258
 34 Pd    0.01619    0.02223    0.00800
 35 Au   -0.00910    0.02175   -0.02379
 36 Pd   -0.01871    0.03208   -0.00633
 37 Pd    0.03295   -0.00346    0.01940
 38 Pd    0.02234   -0.01533    0.02451
 39 Pd    0.02446    0.00026    0.00191
 40 Au   -0.03599   -0.00908    0.01239
 41 Au    0.00676   -0.00614   -0.03375
 42 Au    0.04674   -0.02152    0.01015
 43 Pd   -0.03179   -0.03469    0.02482
 44 Pd   -0.02786    0.00348   -0.01419
 45 Au   -0.00514   -0.00999    0.02517
 46 Pd   -0.01482    0.00105    0.01654
 47 Pd    0.00302    0.00281    0.02603
 48 Pd    0.01027   -0.02536   -0.00238
 49 Pd   -0.00284   -0.01630    0.00657
 50 Pd   -0.00596   -0.03152    0.00816
 51 Pd   -0.00269   -0.00705    0.02902
 52 Pd   -0.00826   -0.01867    0.00414
 53 Pd    0.01929   -0.01581    0.01323
 54 Pd    0.03559   -0.02365   -0.00676
 55 Au    0.00536    0.01288   -0.00049
 56 Pd    0.00312    0.03057   -0.01436
 57 Pd    0.02852   -0.01031    0.03135
 58 Pd   -0.00289   -0.00521   -0.01731
 59 Pd   -0.03572    0.03031   -0.03802
 60 Pd   -0.02573   -0.00791    0.00557
 61 Au    0.00395   -0.00861   -0.01354
 62 Au    0.01197   -0.00723    0.02398

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.701707    0.001172    9.869677    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136787    2.454042    9.931098    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.573218   -0.002165   10.001439    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.985115    2.439655    9.956246    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.395552    3.277031   12.312086    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.981708    0.806639   12.302646    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.570894    3.267484   12.264549    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129046    0.783368   12.280808    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.555268    1.612962   14.615929    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.993301    4.131240   14.740550    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373665    1.626097   14.613461    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.776919    4.126260   14.707396    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.210372    4.958756   16.988469    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.772818    2.450200   17.045766    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.910368    2.394335   16.950663    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.551967    4.932847    9.975032    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.944296    7.364803   10.019052    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377312    4.915676   10.026113    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.812496    7.365872   10.024398    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.222188    8.192199   12.313195    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.791475    5.737998   12.326148    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.376298    8.189749   12.295394    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.974835    5.753253   12.332162    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.383738    6.580753   14.643312    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.799831    8.993303   14.592117    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.193994    6.582832   14.607999    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.619125    9.026486   14.592162    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.344109   -0.012997   16.907923    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.599594    7.387361   16.950179    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.535702   -0.020601   16.918221    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.808989    7.389108   16.902819    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.381293    0.006812    9.984517    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.788210    2.446257    9.983624    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.835435   -0.004489    9.998732    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.253657    2.457465    9.941972    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.681311    3.274272   12.241815    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.261166    0.796490   12.281181    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.184910    3.265170   12.277883    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.791120    0.817936   12.308090    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.194248    1.616195   14.619157    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.604090    4.102431   14.652957    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.700314    1.594484   14.645562    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.142458    4.104176   14.674111    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.542514    4.920970   17.000613    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.135212    2.422286   16.995952    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.686353    4.896499   17.182528    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.282885    2.446555   16.994415    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.201004    4.913016   10.004064    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.638283    7.388793    9.996452    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.703015    4.948205    9.960074    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.118395    7.390065    9.993594    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.534638    8.194227   12.319767    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.129885    5.766839   12.282957    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.056219    8.210028   12.289057    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.616281    5.755867   12.276726    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.045520    6.593337   14.632483    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.481971    9.023187   14.617362    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.556068    6.582358   14.628566    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.957534    8.994075   14.602332    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.735886   -0.038577   16.955962    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.995391    7.356077   16.905097    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.900542   -0.013730   17.054927    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.127735    7.374901   17.092512    ( 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 17:32:01  -181.096738  -3.14
iter:   2 17:34:37  -181.103456  -3.35  -2.73
iter:   3 17:37:15  -181.137119c -3.75  -2.78
iter:   4 17:39:56  -180.954293c -4.26  -2.64
iter:   5 17:42:34  -180.949860c -5.16  -3.32
iter:   6 17:45:10  -180.948575c -5.23  -3.50
iter:   7 17:47:47  -180.948121c -5.45  -3.63
iter:   8 17:50:24  -180.947896c -5.80  -3.77
iter:   9 17:53:02  -180.947656c -6.28  -3.86
iter:  10 17:55:38  -180.948970c -6.09  -3.90
iter:  11 17:58:18  -180.947503c -6.27  -3.82
iter:  12 18:01:00  -180.947521c -6.60  -4.03c
iter:  13 18:03:42  -180.947539c -6.81  -4.13c
iter:  14 18:06:20  -180.947528c -7.09  -4.21c
iter:  15 18:09:00  -180.947412c -7.10  -4.28c
iter:  16 18:11:36  -180.947830c -6.94  -4.30c
iter:  17 18:14:14  -180.947433c -7.22  -4.21c
iter:  18 18:16:59  -180.947455c -7.45c -4.50c

Converged after 18 iterations.

Dipole moment: (-30.693013, 3.101742, 0.014178) |e|*Ang

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

Kinetic:       -330.578820
Potential:      +59.464051
External:        +0.000000
XC:             +96.442889
Entropy (-ST):   -3.477427
Local:           -4.536862
--------------------------
Free energy:   -182.686169
Extrapolated:  -180.947455

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50028    1.40489
  0   470     -0.48546    1.34114
  0   471     -0.47536    1.29577
  0   472     -0.47126    1.27695

  1   469     -0.46243    1.23571
  1   470     -0.44470    1.15042
  1   471     -0.43041    1.07996
  1   472     -0.40532    0.95471


Fermi level: -0.41438

No gap

Forces in eV/Ang:
  0 Au   -0.00221   -0.00373   -0.00318
  1 Pd   -0.00393    0.01503   -0.01695
  2 Pd   -0.01317    0.00335   -0.03331
  3 Pd   -0.00656    0.02659    0.03183
  4 Pd    0.00255    0.00126    0.01709
  5 Pd    0.00070    0.00402   -0.03026
  6 Au    0.00566   -0.00378    0.00247
  7 Pd    0.00462    0.00787   -0.03101
  8 Pd   -0.00145   -0.02131   -0.01302
  9 Au    0.05241    0.00099   -0.00783
 10 Pd   -0.01276   -0.00012   -0.00105
 11 Au   -0.06339    0.00874   -0.00992
 12 Pd    0.01346   -0.03550    0.02730
 13 Au   -0.00083   -0.01801    0.00377
 14 Pd    0.01037    0.00491    0.00653
 15 Pd   -0.00015    0.01034    0.00728
 16 Pd    0.00508   -0.00467   -0.00208
 17 Pd    0.00292    0.00757    0.02063
 18 Pd   -0.00761   -0.00692   -0.01046
 19 Pd   -0.00354    0.00391   -0.02324
 20 Pd    0.01096    0.00801   -0.00423
 21 Pd   -0.00425    0.00645   -0.00612
 22 Pd   -0.01513    0.01951   -0.00239
 23 Pd   -0.00057   -0.00287   -0.02327
 24 Pd    0.00806   -0.00865   -0.02605
 25 Pd    0.00037    0.02368    0.01130
 26 Pd   -0.00268    0.01215   -0.01620
 27 Pd    0.00836   -0.00756    0.02315
 28 Pd    0.01452   -0.00695    0.01268
 29 Pd   -0.00358   -0.00791   -0.04909
 30 Pd   -0.00274   -0.00735   -0.03224
 31 Pd    0.00559   -0.00646    0.02317
 32 Pd    0.00585    0.01611    0.04534
 33 Pd    0.01548    0.00719   -0.00423
 34 Pd    0.00469    0.01381    0.00234
 35 Au   -0.00720    0.01172    0.01403
 36 Pd   -0.01552    0.00597   -0.01102
 37 Pd    0.00771   -0.00491    0.01274
 38 Pd    0.01096   -0.00890    0.00057
 39 Pd    0.00818   -0.01104   -0.00263
 40 Au    0.01436    0.00452    0.00276
 41 Au    0.00385    0.00201   -0.03015
 42 Au   -0.01715   -0.00086    0.00245
 43 Pd   -0.02534   -0.02836    0.03834
 44 Pd   -0.02086   -0.01195   -0.00701
 45 Au   -0.00204   -0.00307    0.00071
 46 Pd   -0.00305   -0.00843    0.01934
 47 Pd    0.00381    0.00508    0.01921
 48 Pd    0.00558   -0.01545    0.01016
 49 Pd   -0.00245   -0.01014   -0.01098
 50 Pd    0.00357   -0.01595    0.01929
 51 Pd   -0.00342    0.00256    0.00269
 52 Pd   -0.01047    0.01023    0.02392
 53 Pd    0.00348   -0.00035   -0.00591
 54 Pd    0.01331    0.00967    0.01461
 55 Au    0.00408    0.00678   -0.00729
 56 Pd    0.00166    0.01444   -0.01100
 57 Pd    0.01335    0.00435    0.02755
 58 Pd   -0.00075   -0.01052   -0.00937
 59 Pd   -0.01781    0.01064   -0.03618
 60 Pd   -0.01164    0.00036    0.01216
 61 Au   -0.00192   -0.01298   -0.01398
 62 Au    0.00951   -0.00879    0.01163

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.701558    0.001507    9.859578    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136755    2.458011    9.924601    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.570676   -0.000746    9.992397    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983683    2.446301    9.959287    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.396259    3.277975   12.316725    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.983046    0.809686   12.294500    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.569459    3.269416   12.264135    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127206    0.788488   12.268703    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.552774    1.612652   14.610133    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.994726    4.132325   14.745020    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371186    1.626702   14.614666    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.772628    4.126826   14.712242    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214393    4.951950   16.995784    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.772691    2.443854   17.050920    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.909711    2.390447   16.952489    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.552700    4.934248    9.976251    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.945130    7.363560   10.019029    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377532    4.916887   10.032030    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.811890    7.364490   10.022373    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.222617    8.192867   12.306830    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.794859    5.737201   12.327319    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.373412    8.192849   12.291470    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.968356    5.756463   12.334725    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.383473    6.582953   14.636300    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.799741    8.994565   14.582749    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.196363    6.584516   14.609331    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.619835    9.030199   14.585422    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.346891   -0.016633   16.907709    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.604477    7.385099   16.951956    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.534788   -0.023412   16.904916    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.809879    7.386481   16.895103    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.382449    0.005201    9.983476    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.788953    2.450560    9.989438    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.838983   -0.003025    9.994579    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.254935    2.460982    9.938889    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.679874    3.277017   12.238717    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.259274    0.800304   12.275325    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.188651    3.264109   12.282432    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.794303    0.816132   12.309159    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.197169    1.615841   14.621905    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.605304    4.103471   14.657283    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.700392    1.595256   14.638791    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.141721    4.103790   14.679092    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.534260    4.914842   17.011346    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.129071    2.419996   16.995361    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.685595    4.894715   17.194329    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.281357    2.445217   16.999106    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.200991    4.913686   10.007302    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.639981    7.385948    9.995306    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702711    4.946574    9.956224    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.118443    7.386912    9.994512    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.533181    8.193900   12.321690    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.127120    5.765921   12.287086    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.058996    8.207565   12.290031    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.622020    5.754831   12.278837    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.047834    6.593733   14.635681    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.482910    9.025640   14.618605    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.556413    6.581460   14.637206    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.956913    8.995222   14.599915    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.732024   -0.036582   16.947641    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.992671    7.354375   16.906064    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.901652   -0.017501   17.056101    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.129308    7.372885   17.101874    ( 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 18:20:50  -181.099025  -3.02
iter:   2 18:23:29  -182.219065  -3.11  -2.74
iter:   3 18:25:55  -181.005245  -3.41  -2.25
iter:   4 18:28:33  -180.960672  -4.42  -2.99
iter:   5 18:31:11  -180.955650c -4.92  -3.31
iter:   6 18:33:46  -180.954419c -5.19  -3.47
iter:   7 18:36:22  -180.953792c -5.37  -3.59
iter:   8 18:38:57  -180.953294c -5.60  -3.72
iter:   9 18:41:35  -180.953495c -6.05  -3.83
iter:  10 18:44:15  -180.953051c -5.96  -3.92
iter:  11 18:46:53  -180.953972c -6.12  -3.93
iter:  12 18:49:28  -180.953067c -6.47  -3.96
iter:  13 18:52:05  -180.953009c -6.80  -4.16c
iter:  14 18:54:41  -180.952956c -6.99  -4.22c
iter:  15 18:57:17  -180.953011c -7.04  -4.29c
iter:  16 18:59:52  -180.952867c -7.16  -4.45c
iter:  17 19:02:30  -180.953130c -7.17  -4.49c
iter:  18 19:05:11  -180.952908c -7.51c -4.43c

Converged after 18 iterations.

Dipole moment: (-30.068099, 3.817334, 0.013543) |e|*Ang

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

Kinetic:       -331.209523
Potential:      +59.960517
External:        +0.000000
XC:             +96.573184
Entropy (-ST):   -3.475505
Local:           -4.539333
--------------------------
Free energy:   -182.690661
Extrapolated:  -180.952908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50078    1.40406
  0   470     -0.48616    1.34119
  0   471     -0.47476    1.28986
  0   472     -0.47186    1.27652

  1   469     -0.46418    1.24071
  1   470     -0.44460    1.14654
  1   471     -0.43011    1.07504
  1   472     -0.40591    0.95420


Fermi level: -0.41508

No gap

Forces in eV/Ang:
  0 Au   -0.00191    0.00142    0.00436
  1 Pd   -0.00749    0.01007   -0.01012
  2 Pd    0.00379   -0.00074   -0.02928
  3 Pd    0.00641    0.00151    0.01245
  4 Pd    0.00238    0.00655    0.01334
  5 Pd   -0.00547   -0.01503   -0.01036
  6 Au    0.00020    0.00410    0.01697
  7 Pd    0.01110   -0.01330   -0.01378
  8 Pd    0.01157   -0.00382   -0.00666
  9 Au   -0.00246    0.00243    0.00982
 10 Pd    0.00075   -0.01181   -0.00248
 11 Au    0.00407    0.00910    0.00581
 12 Pd   -0.00125   -0.01787    0.00320
 13 Au    0.00106   -0.00330   -0.01265
 14 Pd   -0.00563    0.00895   -0.00913
 15 Pd   -0.01034    0.01186    0.00801
 16 Pd   -0.00237    0.00682   -0.00586
 17 Pd    0.00142    0.00880    0.01487
 18 Pd   -0.00455    0.00130   -0.01180
 19 Pd   -0.00021    0.00756   -0.01766
 20 Pd    0.00099    0.01996   -0.00059
 21 Pd    0.00957    0.00566   -0.01221
 22 Pd    0.01080    0.00779   -0.00223
 23 Pd   -0.00345    0.00385   -0.00201
 24 Pd    0.00422   -0.01069   -0.02870
 25 Pd    0.00231    0.01057    0.00471
 26 Pd    0.00857   -0.01329   -0.00647
 27 Pd   -0.00895   -0.00758    0.02019
 28 Pd   -0.00546   -0.00674    0.00334
 29 Pd   -0.00272   -0.00706   -0.02670
 30 Pd   -0.00763   -0.00088   -0.02307
 31 Pd    0.00492    0.00566    0.02594
 32 Pd    0.00282   -0.00363    0.04027
 33 Pd   -0.00227   -0.00032    0.00253
 34 Pd    0.00153    0.00542   -0.00031
 35 Au    0.01459    0.00297    0.02163
 36 Pd   -0.00142   -0.01572   -0.00134
 37 Pd   -0.01477    0.01030    0.01643
 38 Pd   -0.00718    0.00198    0.00094
 39 Pd   -0.01214    0.00512   -0.00258
 40 Au   -0.01094    0.00339    0.00890
 41 Au   -0.00186    0.00664   -0.02267
 42 Au    0.00186    0.00098   -0.00715
 43 Pd    0.00110   -0.02825    0.01178
 44 Pd    0.00188   -0.02190   -0.01136
 45 Au   -0.00523   -0.00048   -0.01053
 46 Pd    0.00278   -0.01468    0.00291
 47 Pd    0.01087    0.00487    0.01961
 48 Pd    0.00033   -0.00354    0.01410
 49 Pd    0.00282   -0.00206   -0.00459
 50 Pd    0.00971   -0.00486    0.02291
 51 Pd    0.00251    0.00266   -0.00437
 52 Pd    0.00975    0.00914    0.01736
 53 Pd   -0.01472    0.02074   -0.01394
 54 Pd   -0.01801    0.02536    0.01214
 55 Au    0.00013    0.02193    0.00769
 56 Pd   -0.00577   -0.00251   -0.00646
 57 Pd    0.00336    0.00310    0.01138
 58 Pd    0.00060   -0.01740   -0.01269
 59 Pd    0.00199   -0.01142   -0.02954
 60 Pd    0.00964   -0.00514    0.00785
 61 Au   -0.00696   -0.00448   -0.01076
 62 Au    0.00028   -0.01511   -0.00069

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    64.796    64.795   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    312.660   312.660   1.2% |
Hamiltonian:                                39.985     0.151   0.0% |
 Atomic:                                     9.345     7.637   0.0% |
  XC Correction:                             1.708     1.708   0.0% |
 Calculate atomic Hamiltonians:             23.289    23.289   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.086     0.086   0.0% |
 XC 3D grid:                                 7.109     7.109   0.0% |
LCAO initialization:                       251.815     0.420   0.0% |
 LCAO eigensolver:                          11.334     0.004   0.0% |
  Calculate projections:                     0.157     0.157   0.0% |
  DenseAtomicCorrection:                     0.104     0.104   0.0% |
  Distribute overlap matrix:                 0.889     0.889   0.0% |
  Orbital Layouts:                           1.845     1.845   0.0% |
  Potential matrix:                          8.262     8.262   0.0% |
  Sum over cells:                            0.074     0.074   0.0% |
 LCAO to grid:                             237.792   237.792   0.9% |
 Set positions (LCAO WFS):                   2.269     0.512   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.278     1.278   0.0% |
  ST tci:                                    0.376     0.376   0.0% |
  mktci:                                     0.098     0.098   0.0% |
PWDescriptor:                                0.725     0.725   0.0% |
Redistribute:                                0.117     0.117   0.0% |
SCF-cycle:                               25678.173  1678.199   6.3% |--|
 Davidson:                               21394.896  4146.795  15.7% |-----|
  Apply H:                                1848.296  1811.170   6.8% |--|
   HMM T:                                   37.126    37.126   0.1% |
  Subspace diag:                          3454.133     0.056   0.0% |
   calc_h_matrix:                         2452.459   675.242   2.6% ||
    Apply H:                              1777.217  1736.953   6.6% |--|
     HMM T:                                 40.265    40.265   0.2% |
   diagonalize:                             59.527    59.527   0.2% |
   rotate_psi:                             942.091   942.091   3.6% ||
  calc. matrices:                         7494.360  3910.449  14.8% |-----|
   Apply H:                               3583.911  3508.451  13.3% |----|
    HMM T:                                  75.460    75.460   0.3% |
  diagonalize:                            2737.512  2737.512  10.3% |---|
  rotate_psi:                             1713.801  1713.801   6.5% |--|
 Density:                                 1663.686     0.011   0.0% |
  Atomic density matrices:                   4.049     4.049   0.0% |
  Mix:                                     651.651   651.651   2.5% ||
  Multipole moments:                         0.180     0.180   0.0% |
  Pseudo density:                         1007.794  1007.785   3.8% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              866.789     3.660   0.0% |
  Atomic:                                  180.249   141.062   0.5% |
   XC Correction:                           39.186    39.186   0.1% |
  Calculate atomic Hamiltonians:           513.595   513.595   1.9% ||
  Communicate:                               0.131     0.131   0.0% |
  Poisson:                                   1.880     1.880   0.0% |
  XC 3D grid:                              167.275   167.275   0.6% |
 Orthonormalize:                            74.602     0.004   0.0% |
  calc_s_matrix:                            12.970    12.970   0.0% |
  inverse-cholesky:                          1.234     1.234   0.0% |
  projections:                              40.845    40.845   0.2% |
  rotate_psi_s:                             19.549    19.549   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     101.428   101.428   0.4% |
-------------------------------------------------------------------
Total:                                             26449.700 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 19:05:55 2023
