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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 12:50:24 2023
Arch:   x86_64
Pid:    100036
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13577760.494947

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.84 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     Au     Pd               
                 Au     Pd    Pd     PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Au     Au    PPd    PPd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    APd    PPd    APd    Au                
                                                            
                Pd    PPd    PPd    APd    Pd               
           Au    PPd    PPd    PPd    Au                    
                                                            
            Pd     Pd     Au     Pd                         
       Pd     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 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 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 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 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 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 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 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 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 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 Au    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 Au     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 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     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 12:57:28  -236.480871
iter:   2 12:59:56  -218.870038  -1.29  -1.20
iter:   3 13:02:24  -205.461679  -1.45  -1.27
iter:   4 13:04:50  -192.244435  -0.67  -1.35
iter:   5 13:07:17  -197.821230  -1.49  -1.68
iter:   6 13:09:45  -185.493423  -1.99  -1.68
iter:   7 13:12:13  -183.414702  -2.19  -1.86
iter:   8 13:14:41  -182.935044  -2.34  -1.96
iter:   9 13:17:09  -182.482391  -2.62  -2.06
iter:  10 13:19:38  -182.362709  -2.97  -2.13
iter:  11 13:22:04  -182.653821c -3.11  -2.20
iter:  12 13:24:29  -182.129181  -2.94  -2.22
iter:  13 13:26:56  -182.015178  -3.23  -2.33
iter:  14 13:29:23  -181.912330c -3.51  -2.50
iter:  15 13:31:51  -181.865957c -3.91  -2.59
iter:  16 13:34:20  -181.823503c -4.00  -2.70
iter:  17 13:36:48  -181.849445c -3.81  -2.82
iter:  18 13:39:17  -181.798648c -4.25  -2.83
iter:  19 13:41:49  -181.789632c -4.38  -3.03
iter:  20 13:44:21  -181.789901c -4.89  -3.12
iter:  21 13:46:53  -181.785544c -4.81  -3.16
iter:  22 13:49:25  -181.783390c -5.15  -3.24
iter:  23 13:51:58  -181.783527c -5.16  -3.29
iter:  24 13:54:32  -181.784895c -5.33  -3.33
iter:  25 13:57:04  -181.782115c -5.57  -3.31
iter:  26 13:59:34  -181.783091c -5.60  -3.45
iter:  27 14:02:38  -181.781802c -5.84  -3.47
iter:  28 14:05:12  -181.781883c -6.10  -3.58
iter:  29 14:07:43  -181.781789c -6.25  -3.66
iter:  30 14:10:13  -181.781558c -6.02  -3.74
iter:  31 14:12:45  -181.781434c -6.25  -3.80
iter:  32 14:15:14  -181.781557c -6.35  -3.93
iter:  33 14:17:41  -181.781092c -6.47  -3.91
iter:  34 14:20:11  -181.781095c -6.87  -4.14c
iter:  35 14:22:41  -181.781009c -7.17  -4.19c
iter:  36 14:25:13  -181.780910c -7.13  -4.25c
iter:  37 14:27:44  -181.780893c -7.48c -4.28c

Converged after 37 iterations.

Dipole moment: (-33.507844, -1.283946, 0.054848) |e|*Ang

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

Kinetic:       -318.453168
Potential:      +48.992958
External:        +0.000000
XC:             +93.831745
Entropy (-ST):   -3.520383
Local:           -4.392235
--------------------------
Free energy:   -183.541084
Extrapolated:  -181.780893

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50228    1.45503
  0   470     -0.48793    1.39630
  0   471     -0.47087    1.32208
  0   472     -0.45163    1.23336

  1   469     -0.43076    1.13264
  1   470     -0.40926    1.02591
  1   471     -0.40048    0.98202
  1   472     -0.39528    0.95601


Fermi level: -0.40408

No gap

Forces in eV/Ang:
  0 Pd   -0.11455    0.06808   -0.04241
  1 Pd   -0.19594    0.11118    0.05391
  2 Au   -0.00890   -0.00956   -0.45907
  3 Au    0.09751    0.17869   -0.41153
  4 Pd   -0.01036   -0.10381    0.28387
  5 Pd    0.11391   -0.07295    0.37300
  6 Pd   -0.03510   -0.05584    0.17265
  7 Pd    0.04461    0.06867    0.26202
  8 Pd    0.04660    0.03458   -0.09023
  9 Pd    0.13263    0.05431    0.16856
 10 Pd   -0.01529    0.07786   -0.03644
 11 Pd   -0.14923   -0.06360    0.32496
 12 Pd   -0.04148   -0.09574   -0.22211
 13 Pd   -0.05168    0.05316   -0.23672
 14 Pd   -0.04005   -0.04673   -0.29184
 15 Pd    0.03493    0.07021   -0.02067
 16 Pd   -0.13108   -0.01840    0.05229
 17 Pd   -0.21439   -0.04927   -0.12372
 18 Au   -0.21058    0.15715   -0.66011
 19 Pd    0.13100    0.29906    0.38092
 20 Au   -0.39629   -0.09656    0.46455
 21 Pd   -0.13048    0.08354    0.15563
 22 Pd   -0.02867    0.00382    0.11612
 23 Pd   -0.20403   -0.18861    0.15258
 24 Pd    0.11634    0.06429   -0.35706
 25 Pd    0.00941    0.00020    0.13076
 26 Pd    0.00560    0.05364   -0.05741
 27 Pd   -0.20116    0.14125   -0.09947
 28 Pd   -0.09343    0.11744   -0.04342
 29 Pd    0.19726    0.14265   -0.07495
 30 Au    0.05411   -0.27670    0.24070
 31 Pd    0.21633   -0.12086    0.08509
 32 Pd    0.04559   -0.11848    0.03825
 33 Pd   -0.08953   -0.04694   -0.00106
 34 Pd    0.06838   -0.03507   -0.04635
 35 Pd    0.09671   -0.15430    0.07329
 36 Au    0.00028    0.01162    0.00610
 37 Pd   -0.05047   -0.29222    0.13525
 38 Pd   -0.15153   -0.01575    0.06924
 39 Pd   -0.12853    0.21686   -0.05364
 40 Pd   -0.14241   -0.16458   -0.00449
 41 Pd    0.09254    0.17041   -0.08248
 42 Pd    0.15394   -0.19274   -0.04642
 43 Pd    0.13634   -0.13954   -0.23063
 44 Pd    0.16508   -0.01099   -0.06437
 45 Au   -0.09049   -0.16787    0.42184
 46 Pd   -0.06307    0.08875   -0.03420
 47 Au    0.10548   -0.32873   -0.81646
 48 Pd    0.26285    0.11702   -0.12858
 49 Pd    0.13074   -0.11323   -0.17056
 50 Pd    0.00652    0.12180   -0.01205
 51 Pd   -0.00538    0.00830    0.04876
 52 Au    0.23247   -0.00745   -0.01458
 53 Pd    0.02587    0.30390    0.05690
 54 Au    0.19080    0.06973    0.21901
 55 Pd   -0.10819    0.17694   -0.05084
 56 Pd   -0.13702    0.08069   -0.32704
 57 Pd    0.27436   -0.06377   -0.07732
 58 Pd   -0.00151   -0.23192   -0.23793
 59 Au    0.09046    0.16452    0.45381
 60 Pd    0.01699   -0.19375   -0.13876
 61 Au   -0.09302    0.16474    0.45865
 62 Au    0.02527   -0.00066    0.43177

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690817    0.006808    9.995759    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.101442    2.468490   10.005391    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.538911   -0.000956    9.954093    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.968316    2.475242    9.958847    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376293    3.266115   12.345220    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969956    0.811829   12.354133    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.536290    3.270912   12.334097    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125497    0.825991   12.343035    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544461    1.641706   14.624642    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.971828    4.101051   14.650521    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375800    1.646034   14.630022    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.781171    4.089260   14.666162    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.210710    4.905170   16.928287    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790926    2.462688   16.926825    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.954560    2.452699   16.921314    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.543293    4.921765    9.997933    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.945457    7.370276   10.005229    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.355891    4.909817    9.987628    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.775036    7.387831    9.933989    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.227958    8.221146   12.354925    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.756465    5.724212   12.363287    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.364281    8.199594   12.332395    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.955698    5.734250   12.328445    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.356926    6.534131   14.648923    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.807728    9.016794   14.597959    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.215799    6.553012   14.646741    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.634183    9.015728   14.627924    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.357214    0.014125   16.940551    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.624280    7.383860   16.946156    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.559527    0.014265   16.943003    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.801505    7.344446   16.974567    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.398962   -0.012086   10.008509    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.800653    2.445524   10.003825    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.855790   -0.004694    9.999894    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.290346    2.453865    9.995365    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.711943    3.261066   12.324161    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.283535    0.820286   12.317443    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.209811    3.247274   12.330358    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.780941    0.817549   12.323757    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.202006    1.659934   14.628301    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.619381    4.079162   14.633216    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.711526    1.655289   14.625417    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.136430    4.076346   14.629023    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.553434    4.900790   16.927434    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.137544    2.456273   16.944061    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.693223    4.897957   16.992682    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.277201    2.466247   16.947078    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.225406    4.881871    9.918354    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.659908    7.383818    9.987142    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.715345    4.903422    9.982944    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121688    7.384296    9.998795    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539262    8.192070   12.321709    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.144283    5.733123   12.315375    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.054974    8.221630   12.322522    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.652703    5.740841   12.338733    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.041568    6.570686   14.628581    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.457450    9.018433   14.600962    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.567237    6.546615   14.625933    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958414    8.987172   14.609872    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.711318    0.016452   16.995878    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.960264    7.352742   16.936621    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.855441    0.016474   16.996363    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.123563    7.372051   16.993675    ( 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 14:31:15  -192.851279  -1.48
iter:   2 14:33:40  -210.620415  -1.33  -1.83
iter:   3 14:36:06  -187.297535  -1.81  -1.63
iter:   4 14:38:28  -183.708275  -2.49  -2.02
iter:   5 14:40:55  -182.630748  -2.88  -2.25
iter:   6 14:43:24  -182.304593  -3.24  -2.43
iter:   7 14:45:54  -182.205789c -3.34  -2.58
iter:   8 14:48:23  -182.158768c -3.90  -2.68
iter:   9 14:50:51  -182.140259c -3.64  -2.79
iter:  10 14:53:21  -182.120833c -4.20  -2.90
iter:  11 14:55:49  -182.121008c -4.69  -3.04
iter:  12 14:58:18  -182.114705c -5.01  -3.06
iter:  13 15:00:47  -182.112520c -5.01  -3.13
iter:  14 15:03:14  -182.110229c -4.73  -3.21
iter:  15 15:05:40  -182.110145c -5.24  -3.30
iter:  16 15:08:10  -182.110054c -5.29  -3.38
iter:  17 15:10:41  -182.108493c -5.55  -3.39
iter:  18 15:13:11  -182.109437c -5.59  -3.53
iter:  19 15:15:40  -182.107826c -5.65  -3.49
iter:  20 15:18:07  -182.107515c -5.85  -3.72
iter:  21 15:20:35  -182.108075c -5.81  -3.79
iter:  22 15:23:03  -182.107599c -6.14  -3.88
iter:  23 15:25:31  -182.107744c -6.20  -3.94
iter:  24 15:28:01  -182.107619c -6.50  -3.99
iter:  25 15:30:27  -182.107639c -6.93  -4.11c
iter:  26 15:32:53  -182.107610c -7.09  -4.18c
iter:  27 15:35:22  -182.107701c -6.95  -4.24c
iter:  28 15:37:49  -182.107613c -7.10  -4.31c
iter:  29 15:40:18  -182.107695c -7.21  -4.31c
iter:  30 15:42:48  -182.107674c -7.39  -4.39c
iter:  31 15:45:17  -182.107717c -7.63c -4.48c

Converged after 31 iterations.

Dipole moment: (-31.429742, -3.945238, 0.059300) |e|*Ang

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

Kinetic:       -328.936022
Potential:      +57.241106
External:        +0.000000
XC:             +95.783846
Entropy (-ST):   -3.520243
Local:           -4.436524
--------------------------
Free energy:   -183.867838
Extrapolated:  -182.107717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50705    1.44403
  0   470     -0.49695    1.40259
  0   471     -0.47833    1.32178
  0   472     -0.45810    1.22839

  1   469     -0.43957    1.13894
  1   470     -0.41497    1.01683
  1   471     -0.40732    0.97856
  1   472     -0.40377    0.96084


Fermi level: -0.41160

No gap

Forces in eV/Ang:
  0 Pd   -0.05295    0.05117    0.02737
  1 Pd   -0.02435    0.01197    0.07528
  2 Au    0.04157    0.07666   -0.13711
  3 Au   -0.00875   -0.03729   -0.10825
  4 Pd   -0.07728   -0.06955    0.05256
  5 Pd   -0.02228    0.08625   -0.07529
  6 Pd    0.11091   -0.06913   -0.03287
  7 Pd    0.08123    0.01330   -0.06127
  8 Pd    0.05167    0.01303   -0.01761
  9 Pd    0.08838    0.00612    0.09156
 10 Pd   -0.00409    0.02584    0.01398
 11 Pd   -0.11149    0.02780    0.20827
 12 Pd   -0.00164   -0.05897   -0.10766
 13 Pd   -0.07120    0.01977   -0.10385
 14 Pd   -0.00622   -0.00303   -0.17425
 15 Pd   -0.00046    0.02420   -0.00177
 16 Pd   -0.07468    0.00529    0.07238
 17 Pd    0.01602    0.03676    0.03696
 18 Au    0.00784   -0.09889   -0.14177
 19 Pd   -0.02393   -0.01972   -0.11763
 20 Au    0.12885    0.01725   -0.16358
 21 Pd    0.05373   -0.02424   -0.08514
 22 Pd   -0.01680   -0.05444    0.00264
 23 Pd   -0.00598   -0.05116    0.23626
 24 Pd   -0.06038   -0.01526    0.11949
 25 Pd   -0.06083   -0.00834    0.06691
 26 Pd    0.01650    0.03874    0.08319
 27 Pd   -0.03627    0.04376   -0.11856
 28 Pd    0.00874    0.04467   -0.03687
 29 Pd    0.00339    0.01415   -0.10143
 30 Au   -0.04343   -0.00757    0.07607
 31 Pd    0.02966    0.02220    0.06441
 32 Pd    0.01332   -0.06203    0.07657
 33 Pd   -0.01662   -0.01404    0.02569
 34 Pd    0.02988   -0.04869   -0.01377
 35 Pd    0.00471    0.03445    0.00834
 36 Au   -0.03735   -0.01923    0.00435
 37 Pd   -0.04398    0.08421   -0.06821
 38 Pd   -0.01028    0.02414    0.00455
 39 Pd   -0.02217   -0.07034    0.04642
 40 Pd    0.01279   -0.00545    0.00192
 41 Pd   -0.02515   -0.04240    0.10074
 42 Pd   -0.00370    0.04850    0.04466
 43 Pd    0.03601   -0.05820   -0.15943
 44 Pd    0.08668   -0.00752   -0.04607
 45 Au    0.00973   -0.01195    0.13969
 46 Pd   -0.01597   -0.00796   -0.03435
 47 Au   -0.02421    0.03388   -0.18743
 48 Pd    0.02713   -0.02584    0.05396
 49 Pd    0.04978   -0.01091   -0.01365
 50 Pd    0.01080    0.02248    0.01974
 51 Pd   -0.03564    0.02587   -0.02248
 52 Au    0.00764    0.02074   -0.00558
 53 Pd    0.02758    0.02479   -0.03368
 54 Au   -0.14071   -0.03864   -0.18908
 55 Pd    0.09947    0.01115    0.15587
 56 Pd    0.04434    0.01659    0.08255
 57 Pd   -0.05865   -0.00966    0.04720
 58 Pd   -0.01266    0.04247    0.14118
 59 Au    0.05536   -0.02260    0.11016
 60 Pd    0.01875   -0.00717   -0.09121
 61 Au   -0.02540    0.01107    0.10716
 62 Au   -0.00557    0.00483    0.11827

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.683358    0.013371    9.998076    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.095843    2.471467   10.014345    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.543270    0.007187    9.932321    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.968846    2.473915    9.940914    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.367782    3.257025   12.355200    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969272    0.820048   12.351639    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547749    3.262594   12.333157    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.134954    0.828469   12.340377    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.550752    1.643638   14.621373    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.983391    4.102535   14.662971    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375126    1.650007   14.630981    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.766859    4.091302   14.693598    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.209905    4.897345   16.913285    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.782446    2.465630   16.912014    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.953281    2.451664   16.898058    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.543773    4.925443    9.997428    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.935398    7.370569   10.013846    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.354377    4.913045    9.989750    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.772696    7.379519    9.908670    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.227354    8.223542   12.347975    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.764396    5.724616   12.352636    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.368115    8.198238   12.325547    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.953448    5.728422   12.330489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.353191    6.525745   14.676776    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.802961    9.016117   14.605472    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.209365    6.552113   14.655954    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.636052    9.020729   14.636048    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.350247    0.020995   16.926227    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.623810    7.390467   16.941512    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.562879    0.017955   16.930902    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.797629    7.339439   16.986435    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.405444   -0.011515   10.016760    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.802784    2.437025   10.012681    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.852637   -0.006923   10.002656    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.294611    2.448070    9.993175    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.713916    3.262455   12.326172    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.279501    0.818383   12.318006    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.204292    3.251954   12.325030    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.777536    0.819921   12.325297    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.197663    1.655613   14.632508    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.618608    4.076082   14.633356    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.710209    1.653285   14.635060    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.138361    4.078672   14.633149    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.559391    4.892385   16.906707    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.149415    2.455294   16.938105    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.692905    4.894123   17.014170    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.274519    2.466730   16.942847    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.224386    4.880557    9.885731    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.666820    7.382795    9.991029    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.722706    4.900528    9.978886    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.122954    7.388571   10.000746    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.535328    8.194992   12.320017    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.148629    5.735253   12.314552    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.058348    8.228911   12.319742    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.640378    5.737719   12.321608    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.050684    6.574571   14.644662    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.460169    9.021448   14.604935    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.565050    6.544605   14.629866    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.957022    8.988253   14.621532    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.718673    0.016499   17.014658    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.962548    7.349034   16.924660    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.851287    0.020164   17.014891    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.123343    7.372563   17.012997    ( 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 15:48:55  -184.300998  -2.26
iter:   2 15:51:25  -192.669782  -1.94  -2.17
iter:   3 15:53:53  -183.239460  -2.41  -1.85
iter:   4 15:56:23  -182.325154  -3.18  -2.37
iter:   5 15:58:52  -182.207134  -3.75  -2.80
iter:   6 16:01:20  -182.186744c -4.23  -3.01
iter:   7 16:03:51  -182.177898c -4.60  -3.10
iter:   8 16:06:22  -182.173161c -4.64  -3.20
iter:   9 16:08:53  -182.173590c -4.85  -3.32
iter:  10 16:11:23  -182.174804c -5.11  -3.36
iter:  11 16:13:54  -182.170385c -5.31  -3.33
iter:  12 16:16:22  -182.170047c -5.88  -3.54
iter:  13 16:18:48  -182.169422c -5.71  -3.63
iter:  14 16:21:16  -182.169545c -5.77  -3.72
iter:  15 16:23:43  -182.169534c -6.23  -3.80
iter:  16 16:26:13  -182.169509c -6.24  -3.86
iter:  17 16:28:43  -182.169496c -6.33  -3.82
iter:  18 16:31:13  -182.169451c -6.28  -3.93
iter:  19 16:33:40  -182.169137c -6.59  -4.07c
iter:  20 16:36:10  -182.169127c -6.73  -4.16c
iter:  21 16:38:41  -182.169159c -6.98  -4.24c
iter:  22 16:41:12  -182.169098c -7.19  -4.34c
iter:  23 16:43:45  -182.169219c -6.89  -4.35c
iter:  24 16:46:17  -182.169176c -7.18  -4.32c
iter:  25 16:48:48  -182.169131c -7.77c -4.61c

Converged after 25 iterations.

Dipole moment: (-32.782137, -5.117927, 0.061978) |e|*Ang

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

Kinetic:       -331.281675
Potential:      +59.099772
External:        +0.000000
XC:             +96.224998
Entropy (-ST):   -3.517640
Local:           -4.453406
--------------------------
Free energy:   -183.927951
Extrapolated:  -182.169131

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51288    1.44923
  0   470     -0.50236    1.40624
  0   471     -0.48232    1.31936
  0   472     -0.46313    1.23075

  1   469     -0.44409    1.13887
  1   470     -0.41842    1.01144
  1   471     -0.41261    0.98237
  1   472     -0.40742    0.95644


Fermi level: -0.41614

No gap

Forces in eV/Ang:
  0 Pd    0.01184   -0.01180    0.01004
  1 Pd    0.01947    0.00182    0.03306
  2 Au   -0.00215   -0.00610   -0.07715
  3 Au    0.00046   -0.00205   -0.06977
  4 Pd   -0.00528    0.03116   -0.00419
  5 Pd   -0.02709    0.00389   -0.10260
  6 Pd    0.05199    0.01328   -0.02978
  7 Pd    0.01862   -0.02399   -0.03788
  8 Pd   -0.01270    0.00331   -0.06229
  9 Pd    0.02903    0.02862   -0.00427
 10 Pd    0.01628   -0.03224   -0.05646
 11 Pd   -0.05006    0.07107    0.00150
 12 Pd    0.01986   -0.01391   -0.00502
 13 Pd   -0.05056   -0.00835    0.01694
 14 Pd    0.01187    0.01082   -0.03890
 15 Pd    0.00133   -0.01165   -0.01091
 16 Pd   -0.01717    0.01189    0.03781
 17 Pd    0.02155   -0.00580    0.03945
 18 Au    0.02491   -0.00415   -0.08009
 19 Pd   -0.02453   -0.00968   -0.10228
 20 Au    0.02805    0.00024   -0.04960
 21 Pd    0.04760   -0.05015   -0.01732
 22 Pd    0.05494   -0.02340    0.05406
 23 Pd    0.04740   -0.02805    0.03099
 24 Pd   -0.05674   -0.02824    0.06731
 25 Pd   -0.01362    0.00798   -0.05189
 26 Pd   -0.00731   -0.01270   -0.05372
 27 Pd    0.02852    0.01165   -0.03988
 28 Pd    0.00597   -0.00142    0.00577
 29 Pd   -0.04113   -0.01852   -0.03543
 30 Au   -0.00259    0.01356    0.08856
 31 Pd   -0.01942    0.02704    0.00969
 32 Pd    0.00293   -0.00095    0.04377
 33 Pd    0.00337   -0.00111   -0.00626
 34 Pd   -0.00410   -0.00160   -0.01031
 35 Pd   -0.00537    0.03609    0.03974
 36 Au    0.00407    0.00853    0.06474
 37 Pd   -0.04164    0.08039   -0.02868
 38 Pd    0.02009    0.02544    0.04639
 39 Pd    0.00362   -0.04978    0.00002
 40 Pd    0.02805    0.04390   -0.05246
 41 Pd   -0.00851   -0.05760    0.04713
 42 Pd   -0.03315    0.03443   -0.01312
 43 Pd    0.01293   -0.00147   -0.04863
 44 Pd    0.02530   -0.00572   -0.01274
 45 Au    0.01553    0.00549    0.07741
 46 Pd    0.00643   -0.03500    0.00144
 47 Au   -0.00744    0.00783   -0.12762
 48 Pd   -0.01783   -0.00848    0.01471
 49 Pd    0.01197    0.00918   -0.00789
 50 Pd   -0.00637   -0.00824   -0.01197
 51 Pd    0.00710    0.01516    0.05113
 52 Au   -0.08478   -0.00712    0.03260
 53 Pd   -0.02392   -0.05448    0.05071
 54 Au   -0.01945   -0.00174   -0.03854
 55 Pd    0.01943   -0.03829    0.02653
 56 Pd    0.05597   -0.00785    0.09856
 57 Pd   -0.06777    0.03168    0.00319
 58 Pd    0.00365    0.04346    0.08765
 59 Au    0.00415   -0.01912    0.07871
 60 Pd   -0.02473    0.02574    0.01438
 61 Au   -0.00139   -0.01333    0.07054
 62 Au    0.01076    0.00528    0.08173

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.681758    0.014374    9.999980    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.095404    2.473445   10.022317    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.544377    0.009010    9.911256    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.969723    2.474344    9.922479    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.364117    3.257643   12.359814    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966003    0.822880   12.338914    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.558624    3.261288   12.329809    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.141021    0.826401   12.335903    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.551397    1.644974   14.610999    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.992189    4.107380   14.667656    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377070    1.647350   14.623191    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.754096    4.101489   14.705140    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212136    4.892153   16.906100    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.772207    2.465799   16.907861    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.954247    2.452523   16.882919    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544346    4.925510    9.995602    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.928770    7.372206   10.022357    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.355482    4.913001    9.995163    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.774016    7.377167    9.884697    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.224579    8.224940   12.333846    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.768398    5.724158   12.345155    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.375196    8.191329   12.321840    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.960170    5.723224   12.339471    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.357222    6.517789   14.691452    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.794200    9.012368   14.615066    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.205364    6.552926   14.652662    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.635697    9.020987   14.630912    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.350577    0.025848   16.915204    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.623879    7.393253   16.940474    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.559551    0.017539   16.921406    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.796317    7.337850   17.004342    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.406319   -0.008336   10.021437    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.804205    2.433265   10.022013    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.851466   -0.008132   10.002705    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.295917    2.445672    9.990699    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.714459    3.266953   12.332867    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.278714    0.819009   12.327266    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.196300    3.262842   12.320118    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.778210    0.824164   12.332736    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.195873    1.648625   14.633576    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.621335    4.080101   14.626055    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.709180    1.645684   14.644339    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.135386    4.083004   14.632403    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.564083    4.888449   16.891458    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.158007    2.454095   16.933908    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.694377    4.892510   17.034932    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.274104    2.462587   16.941404    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.223691    4.879071    9.851657    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.668364    7.382029    9.993552    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.727700    4.900101    9.975314    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.122534    7.389649    9.999653    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.534961    8.198142   12.326899    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.139774    5.734926   12.318728    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.056313    8.225733   12.326252    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.634762    5.736881   12.311898    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.055755    6.571685   14.653437    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.468001    9.021892   14.617894    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.556644    6.547934   14.631129    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.957054    8.993171   14.636133    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.722312    0.014917   17.034900    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.959976    7.350119   16.921744    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.849092    0.020617   17.033939    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.124935    7.373467   17.033698    ( 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 16:52:26  -182.692829  -2.55
iter:   2 16:54:54  -184.757293  -2.62  -2.48
iter:   3 16:57:25  -182.457644  -2.98  -2.13
iter:   4 16:59:56  -182.216183  -3.89  -2.63
iter:   5 17:02:24  -182.208629c -4.50  -3.12
iter:   6 17:04:51  -182.204313c -4.79  -3.19
iter:   7 17:07:18  -182.200966c -4.90  -3.28
iter:   8 17:09:46  -182.199561c -4.95  -3.43
iter:   9 17:12:15  -182.199564c -5.60  -3.57
iter:  10 17:14:44  -182.199937c -5.59  -3.63
iter:  11 17:17:11  -182.201156c -5.58  -3.60
iter:  12 17:19:38  -182.199093c -5.79  -3.56
iter:  13 17:22:08  -182.198917c -6.19  -3.90
iter:  14 17:24:38  -182.198869c -6.49  -3.96
iter:  15 17:27:06  -182.198873c -6.62  -4.05c
iter:  16 17:29:34  -182.198701c -6.59  -4.13c
iter:  17 17:32:02  -182.199054c -6.49  -4.19c
iter:  18 17:34:30  -182.198634c -6.81  -4.04c
iter:  19 17:36:58  -182.198597c -7.40c -4.43c

Converged after 19 iterations.

Dipole moment: (-34.083611, -5.485055, 0.064290) |e|*Ang

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

Kinetic:       -334.623878
Potential:      +61.846700
External:        +0.000000
XC:             +96.788645
Entropy (-ST):   -3.509696
Local:           -4.455215
--------------------------
Free energy:   -183.953445
Extrapolated:  -182.198597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51744    1.45178
  0   470     -0.50765    1.41195
  0   471     -0.48515    1.31444
  0   472     -0.46811    1.23576

  1   469     -0.44816    1.13958
  1   470     -0.42207    1.01007
  1   471     -0.41607    0.98010
  1   472     -0.41042    0.95187


Fermi level: -0.42006

No gap

Forces in eV/Ang:
  0 Pd    0.02298   -0.02294    0.01993
  1 Pd    0.02105   -0.00695    0.00810
  2 Au   -0.01701   -0.02057   -0.04237
  3 Au    0.00575    0.01213   -0.03303
  4 Pd    0.01955    0.02773   -0.04970
  5 Pd   -0.00511   -0.03373   -0.09103
  6 Pd   -0.01029    0.05955   -0.02881
  7 Pd   -0.03579   -0.03047   -0.01308
  8 Pd   -0.02876   -0.00684   -0.06354
  9 Pd   -0.04394    0.00901   -0.05097
 10 Pd   -0.00290   -0.03595   -0.07193
 11 Pd    0.04935    0.00609   -0.06394
 12 Pd    0.03629    0.00832    0.01892
 13 Pd    0.00187   -0.01106    0.04175
 14 Pd    0.00789   -0.00571    0.02653
 15 Pd    0.00454   -0.00583    0.02029
 16 Pd    0.02395   -0.00485    0.02651
 17 Pd    0.01218   -0.01015    0.01404
 18 Au    0.00526    0.01350   -0.03124
 19 Pd   -0.03166    0.00149   -0.05464
 20 Au    0.01545    0.02194   -0.03962
 21 Pd    0.00814   -0.01856    0.02637
 22 Pd   -0.02094    0.03310    0.03764
 23 Pd    0.02898    0.05340   -0.03346
 24 Pd   -0.01821   -0.03702    0.00196
 25 Pd    0.01538    0.04153   -0.04044
 26 Pd   -0.02756   -0.03341   -0.08788
 27 Pd    0.01553   -0.02238    0.00786
 28 Pd    0.00255   -0.01676   -0.00099
 29 Pd   -0.01578   -0.02274   -0.01180
 30 Au    0.02729    0.00157    0.04523
 31 Pd   -0.02276    0.00306   -0.00044
 32 Pd   -0.00306    0.02730    0.00726
 33 Pd    0.01346    0.01076    0.01434
 34 Pd   -0.00750    0.01382    0.02443
 35 Pd   -0.01506   -0.02685    0.01551
 36 Au    0.03634    0.02328    0.01316
 37 Pd    0.00836    0.03087   -0.00566
 38 Pd    0.01588   -0.02083    0.02366
 39 Pd    0.01120    0.04620    0.02483
 40 Pd    0.00063    0.01402   -0.00348
 41 Pd    0.01462   -0.01938    0.01304
 42 Pd   -0.02811   -0.01576   -0.01010
 43 Pd   -0.01193    0.03202    0.02766
 44 Pd   -0.01471   -0.00013    0.00022
 45 Au    0.00963   -0.00142    0.00938
 46 Pd    0.00470   -0.01532   -0.00416
 47 Au    0.01030   -0.00142   -0.05839
 48 Pd   -0.02032    0.00345   -0.02059
 49 Pd   -0.01770    0.00729   -0.00829
 50 Pd   -0.01375   -0.01313    0.01040
 51 Pd    0.01596   -0.01481    0.05315
 52 Au    0.01308    0.00241   -0.01753
 53 Pd   -0.00440   -0.02489    0.05060
 54 Au   -0.01353    0.00736   -0.01158
 55 Pd   -0.03821   -0.02167    0.02543
 56 Pd    0.01559   -0.03553    0.06401
 57 Pd   -0.01504    0.04305   -0.01029
 58 Pd    0.03022   -0.00367    0.03779
 59 Au   -0.02565   -0.00826    0.05783
 60 Pd   -0.02558    0.02845    0.05395
 61 Au    0.01668    0.00500    0.04934
 62 Au   -0.00805   -0.01243    0.04130

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.683040    0.012779   10.003619    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.097169    2.473614   10.027426    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.543257    0.008302    9.895514    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.970792    2.475740    9.909430    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.364051    3.259966   12.356332    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964111    0.820820   12.322301    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.562732    3.267270   12.324710    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.139867    0.822139   12.332159    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.548893    1.644817   14.598862    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.991151    4.110328   14.664519    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377203    1.642435   14.611476    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.754115    4.105919   14.704979    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.217483    4.890298   16.903836    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.767760    2.464881   16.909592    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.955390    2.451896   16.877736    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.545186    4.925362    9.997603    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.928139    7.372154   10.029991    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.357290    4.912241    9.999161    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.774842    7.376667    9.868989    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.219373    8.225823   12.320781    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.773284    5.727009   12.335490    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.379250    8.186417   12.322847    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.959199    5.724898   12.347548    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.361774    6.520910   14.696450    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.788138    9.006173   14.619873    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.204992    6.558469   14.647828    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.632293    9.017523   14.619198    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.351631    0.025564   16.910314    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.624207    7.393015   16.939240    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.556889    0.014981   16.914797    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.798775    7.336845   17.017875    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.404610   -0.006756   10.024241    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.804597    2.434248   10.027437    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.852365   -0.007465   10.005072    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.296047    2.445741    9.992758    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.712944    3.265196   12.337335    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.282529    0.821922   12.332032    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.193928    3.271322   12.316820    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.780004    0.823206   12.338430    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.196096    1.651584   14.637921    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.622234    4.082781   14.623300    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.710487    1.640283   14.650707    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.131002    4.082830   14.631578    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.564963    4.890022   16.886789    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.160766    2.453534   16.931613    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.696103    4.891247   17.046231    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.274161    2.459293   16.939691    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.224583    4.878372    9.828009    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.667234    7.381995    9.992400    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.728165    4.900486    9.972489    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.120814    7.388940   10.001009    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.536261    8.197704   12.335732    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.139281    5.735509   12.317630    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.055654    8.222542   12.334441    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.628975    5.737001   12.304220    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.053996    6.568496   14.662356    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.473082    9.017853   14.631272    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.551466    6.554322   14.630904    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.960783    8.994574   14.647872    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.721327    0.013248   17.051893    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.956190    7.353662   16.925901    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.849915    0.021957   17.049395    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.124336    7.372216   17.048779    ( 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 17:40:33  -182.318455  -2.82
iter:   2 17:43:02  -182.253685  -3.49  -2.79
iter:   3 17:45:32  -182.237192c -4.14  -3.06
iter:   4 17:48:02  -182.238638c -4.44  -3.09
iter:   5 17:50:31  -182.218659c -4.86  -3.05
iter:   6 17:53:00  -182.216265c -4.90  -3.38
iter:   7 17:55:29  -182.215398c -5.23  -3.52
iter:   8 17:57:57  -182.215327c -5.66  -3.63
iter:   9 18:00:28  -182.215163c -5.76  -3.70
iter:  10 18:02:59  -182.216333c -5.69  -3.79
iter:  11 18:05:29  -182.215230c -5.87  -3.62
iter:  12 18:08:00  -182.214868c -6.34  -3.88
iter:  13 18:10:32  -182.214790c -6.70  -4.04c
iter:  14 18:12:59  -182.214806c -6.83  -4.08c
iter:  15 18:15:22  -182.214773c -6.73  -4.15c
iter:  16 18:17:50  -182.214662c -6.85  -4.21c
iter:  17 18:20:17  -182.214698c -7.14  -4.24c
iter:  18 18:22:49  -182.214631c -7.32  -4.35c
iter:  19 18:25:21  -182.214596c -7.37  -4.46c
iter:  20 18:27:51  -182.214601c -7.42c -4.54c

Converged after 20 iterations.

Dipole moment: (-34.516754, -5.619343, 0.063320) |e|*Ang

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

Kinetic:       -336.430212
Potential:      +63.305631
External:        +0.000000
XC:             +97.133816
Entropy (-ST):   -3.502974
Local:           -4.472349
--------------------------
Free energy:   -183.966088
Extrapolated:  -182.214601

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51959    1.45440
  0   470     -0.50932    1.41271
  0   471     -0.48615    1.31227
  0   472     -0.47010    1.23815

  1   469     -0.44961    1.13943
  1   470     -0.42315    1.00802
  1   471     -0.41718    0.97821
  1   472     -0.41153    0.95001


Fermi level: -0.42154

No gap

Forces in eV/Ang:
  0 Pd    0.01641   -0.02214    0.01590
  1 Pd    0.01558   -0.00677   -0.00464
  2 Au   -0.01804   -0.00797   -0.02634
  3 Au   -0.00297    0.00669   -0.00648
  4 Pd    0.01612    0.02259   -0.04015
  5 Pd   -0.00823   -0.01413   -0.05926
  6 Pd   -0.02870    0.02499   -0.02044
  7 Pd   -0.02427   -0.01484   -0.00011
  8 Pd   -0.00240   -0.01427   -0.03719
  9 Pd   -0.03955   -0.00608   -0.04391
 10 Pd   -0.02814   -0.01055   -0.02855
 11 Pd    0.03996   -0.01270   -0.07680
 12 Pd    0.02718    0.01842    0.01544
 13 Pd    0.01203   -0.00806    0.00951
 14 Pd    0.00196   -0.01748   -0.01712
 15 Pd    0.01033   -0.00096    0.01662
 16 Pd    0.02963   -0.00927    0.02492
 17 Pd    0.00411    0.00169   -0.00129
 18 Au   -0.00653    0.00744   -0.01174
 19 Pd   -0.01845    0.00889   -0.03563
 20 Au   -0.03038    0.01484   -0.00639
 21 Pd   -0.02424    0.00613    0.03048
 22 Pd    0.00897    0.03892    0.01877
 23 Pd    0.00687    0.03317   -0.03510
 24 Pd    0.01043   -0.00792   -0.01297
 25 Pd    0.00750    0.02079   -0.02018
 26 Pd   -0.02563   -0.00083   -0.05110
 27 Pd   -0.00217   -0.02723   -0.00023
 28 Pd    0.00327   -0.01577    0.00213
 29 Pd    0.00192   -0.00879   -0.02865
 30 Au    0.01872   -0.00888    0.00456
 31 Pd   -0.00538   -0.01272   -0.00126
 32 Pd   -0.00132    0.02296   -0.00882
 33 Pd    0.00902    0.00573    0.04929
 34 Pd   -0.00409    0.01840    0.03151
 35 Pd    0.00122   -0.00770   -0.00109
 36 Au   -0.00335   -0.00568    0.02055
 37 Pd    0.02079   -0.01816    0.00447
 38 Pd    0.03214   -0.03509    0.00892
 39 Pd    0.00684    0.03489    0.01740
 40 Pd   -0.00071    0.00977    0.01349
 41 Pd    0.01638   -0.01019    0.00481
 42 Pd   -0.00898   -0.01170   -0.00396
 43 Pd   -0.01972    0.03184    0.02958
 44 Pd   -0.02151   -0.00371   -0.00427
 45 Au    0.00950   -0.01351   -0.01809
 46 Pd    0.01231    0.00768    0.01009
 47 Au    0.01228    0.00063   -0.02098
 48 Pd   -0.01320    0.00649   -0.03592
 49 Pd   -0.02302   -0.00008    0.00569
 50 Pd   -0.00853    0.00289    0.03181
 51 Pd    0.01836    0.02051    0.03392
 52 Au   -0.02512   -0.00335    0.00152
 53 Pd    0.01023   -0.02048    0.02038
 54 Au    0.04654    0.01120    0.01007
 55 Pd   -0.03140   -0.02684   -0.01041
 56 Pd    0.00065   -0.01468    0.03756
 57 Pd    0.00880    0.01199    0.02981
 58 Pd    0.01350    0.00903    0.00842
 59 Au   -0.01071   -0.00138    0.03575
 60 Pd   -0.00977    0.01312    0.05808
 61 Au    0.00186    0.00513    0.02428
 62 Au   -0.00970   -0.01077    0.01822

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.685658    0.008969   10.008724    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100456    2.472913   10.031210    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.540335    0.007789    9.878899    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.970777    2.477045    9.898173    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.365280    3.264269   12.348960    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960956    0.818917   12.301063    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.562903    3.273465   12.317740    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.137049    0.817331   12.328700    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547912    1.642671   14.584924    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.986252    4.111526   14.657240    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372806    1.638073   14.599910    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.757726    4.107887   14.695924    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225037    4.891076   16.903145    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.765249    2.463289   16.910395    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.956389    2.448785   16.868223    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.547389    4.925364   10.001101    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.931033    7.370895   10.040030    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.359391    4.912606   10.002262    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.774608    7.376042    9.854505    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.212906    8.227499   12.304552    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.773014    5.731116   12.326248    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.378981    8.183629   12.326789    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.961062    5.730836   12.355984    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.365873    6.526372   14.697872    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.784778    9.000989   14.623186    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.204749    6.564724   14.642233    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.626444    9.016117   14.605069    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.351572    0.021986   16.904896    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.625102    7.391100   16.938436    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.555281    0.012234   16.904172    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.802387    7.334746   17.028726    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.403171   -0.007278   10.026804    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.804904    2.437391   10.030906    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.854021   -0.006484   10.014819    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.295916    2.447963    9.998566    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.712461    3.264231   12.340410    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.283300    0.822274   12.339276    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.194567    3.275315   12.314301    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.786381    0.817777   12.343862    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.196925    1.656862   14.643731    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.623230    4.086413   14.623127    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.713363    1.634134   14.657296    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.126716    4.082145   14.630947    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.563109    4.894980   16.885471    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.160696    2.452375   16.928643    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.698956    4.888104   17.053209    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.276055    2.458166   16.939945    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.226617    4.878556    9.806115    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.664806    7.382560    9.986912    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.725763    4.900559    9.971482    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.118590    7.389404   10.007090    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539518    8.201694   12.346529    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.133400    5.735433   12.317916    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.057038    8.217103   12.342455    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.631289    5.738311   12.298282    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.049862    6.561974   14.668196    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.477505    9.013590   14.647353    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.548221    6.559931   14.636592    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.964751    8.998195   14.659115    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.720164    0.011562   17.070272    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.952495    7.357846   16.936308    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.850080    0.023549   17.064871    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.122567    7.369983   17.063453    ( 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 18:31:26  -182.435589  -2.68
iter:   2 18:33:54  -182.982120  -3.06  -2.66
iter:   3 18:36:21  -182.392147  -3.35  -2.40
iter:   4 18:38:49  -182.235745  -4.16  -2.67
iter:   5 18:41:18  -182.230189c -4.69  -3.16
iter:   6 18:43:47  -182.227491c -4.92  -3.27
iter:   7 18:46:16  -182.225269c -4.87  -3.38
iter:   8 18:48:44  -182.225296c -5.38  -3.54
iter:   9 18:51:08  -182.224709c -5.54  -3.63
iter:  10 18:53:36  -182.225260c -5.63  -3.77
iter:  11 18:56:02  -182.225445c -5.81  -3.77
iter:  12 18:58:28  -182.224735c -6.18  -3.72
iter:  13 19:00:55  -182.224403c -6.60  -3.96
iter:  14 19:03:21  -182.224537c -6.65  -4.05c
iter:  15 19:05:48  -182.224250c -6.58  -4.12c
iter:  16 19:08:16  -182.224272c -6.81  -4.29c
iter:  17 19:10:46  -182.224205c -6.95  -4.31c
iter:  18 19:13:03  -182.224217c -7.27  -4.30c
iter:  19 19:15:17  -182.224122c -7.19  -4.48c
iter:  20 19:17:29  -182.224204c -7.61c -4.65c

Converged after 20 iterations.

Dipole moment: (-34.346131, -5.399129, 0.061538) |e|*Ang

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

Kinetic:       -337.544822
Potential:      +64.182606
External:        +0.000000
XC:             +97.354926
Entropy (-ST):   -3.496234
Local:           -4.468796
--------------------------
Free energy:   -183.972321
Extrapolated:  -182.224204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52142    1.45578
  0   470     -0.51011    1.40986
  0   471     -0.48698    1.30933
  0   472     -0.47180    1.23916

  1   469     -0.45079    1.13794
  1   470     -0.42426    1.00617
  1   471     -0.41840    0.97688
  1   472     -0.41245    0.94718


Fermi level: -0.42302

No gap

Forces in eV/Ang:
  0 Pd   -0.00607   -0.00339    0.00933
  1 Pd   -0.00475   -0.00183   -0.02236
  2 Au   -0.00895    0.00027   -0.02057
  3 Au    0.00286    0.00170    0.00394
  4 Pd   -0.00043   -0.01964   -0.01746
  5 Pd    0.00964    0.00590    0.00200
  6 Pd   -0.02461   -0.00688    0.00175
  7 Pd   -0.01407    0.00768    0.01163
  8 Pd    0.00260   -0.00467   -0.01097
  9 Pd   -0.01467   -0.00676   -0.02285
 10 Pd   -0.01318    0.00996   -0.00429
 11 Pd    0.01290   -0.02521   -0.04655
 12 Pd   -0.00437    0.01497   -0.00386
 13 Pd    0.01517    0.00586   -0.02555
 14 Pd   -0.01316   -0.00936   -0.03234
 15 Pd    0.00270    0.01645    0.01538
 16 Pd    0.00985   -0.00614    0.00901
 17 Pd   -0.00771    0.00374   -0.02744
 18 Au   -0.00755    0.00054    0.00260
 19 Pd    0.00845   -0.00164    0.00160
 20 Au    0.00799    0.00570    0.01620
 21 Pd   -0.02905    0.03496    0.02743
 22 Pd   -0.02871    0.02403   -0.00244
 23 Pd   -0.02426    0.00170   -0.00486
 24 Pd    0.02621    0.01998   -0.02896
 25 Pd   -0.00181   -0.00705   -0.01195
 26 Pd    0.00467    0.00912   -0.01381
 27 Pd   -0.01797   -0.01942    0.00212
 28 Pd    0.00072   -0.00454   -0.00492
 29 Pd    0.01179    0.00092   -0.02200
 30 Au   -0.00297   -0.01104   -0.02877
 31 Pd    0.01515   -0.01747   -0.00957
 32 Pd   -0.00307    0.00172   -0.02071
 33 Pd    0.00311   -0.00075    0.03839
 34 Pd    0.00458    0.00169    0.02574
 35 Pd    0.00673   -0.02055   -0.00276
 36 Au    0.00914    0.00464    0.02062
 37 Pd    0.02367   -0.02905    0.01255
 38 Pd   -0.01733   -0.01226    0.00516
 39 Pd   -0.00663    0.00579    0.01093
 40 Pd   -0.00376   -0.00926    0.01250
 41 Pd    0.01033    0.01118   -0.01151
 42 Pd    0.02085   -0.01536    0.00125
 43 Pd   -0.00924    0.00011    0.02794
 44 Pd   -0.00204   -0.00986   -0.00339
 45 Au    0.00780   -0.00976   -0.02358
 46 Pd    0.00658    0.01355    0.02308
 47 Au    0.00456    0.00688    0.02544
 48 Pd    0.00105    0.00921   -0.03406
 49 Pd   -0.00608   -0.00502    0.00068
 50 Pd    0.00732    0.00995    0.03759
 51 Pd   -0.00448   -0.01495    0.02407
 52 Au    0.04364    0.00830    0.02402
 53 Pd    0.01047    0.02347   -0.00662
 54 Au   -0.01004    0.01095    0.01939
 55 Pd   -0.00621    0.01063   -0.01538
 56 Pd   -0.02635    0.00580   -0.01268
 57 Pd    0.02348   -0.01522    0.02919
 58 Pd   -0.00862    0.00441    0.00759
 59 Au    0.00571   -0.00307    0.00913
 60 Pd    0.01827   -0.00158    0.03433
 61 Au   -0.00585    0.00536    0.00468
 62 Au   -0.01098   -0.00095    0.00124

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.685754    0.007787   10.010488    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100840    2.472430   10.029248    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.538858    0.007506    9.875069    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.970988    2.477277    9.897564    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.365637    3.263248   12.345445    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961356    0.819078   12.297487    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.560243    3.274055   12.316645    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.134870    0.817198   12.329092    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547738    1.641802   14.581667    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.983595    4.110996   14.653240    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370894    1.638159   14.597514    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.760067    4.105727   14.688706    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225835    4.893004   16.903233    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.766610    2.463516   16.908558    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.955266    2.447460   16.864323    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.547941    4.926897   10.003269    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.932838    7.370106   10.042291    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.359217    4.912983   10.000033    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.774133    7.376053    9.853711    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.212620    8.227171   12.301823    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.774214    5.732443   12.326157    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.376106    8.186673   12.330226    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958417    5.734334   12.356971    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.364387    6.527780   14.696797    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.786843    9.002128   14.620989    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.204668    6.565017   14.639629    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.625987    9.016571   14.601159    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.350153    0.019128   16.904711    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.625429    7.390047   16.937957    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.555869    0.011608   16.900623    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.802675    7.333735   17.027063    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.404081   -0.008988   10.025913    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.804528    2.438384   10.029117    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.854786   -0.006299   10.020140    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.296186    2.448635   10.002207    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.712891    3.262061   12.340574    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.284596    0.822946   12.342603    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.197229    3.273333   12.315151    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.785746    0.815718   12.345234    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.196610    1.658087   14.645727    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.623204    4.086321   14.624276    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.714797    1.634131   14.657033    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.127945    4.080620   14.630892    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.561618    4.896083   16.888864    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.160074    2.451200   16.928043    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.700334    4.886918   17.051030    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.277151    2.459190   16.942509    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.227298    4.879689    9.806816    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.664059    7.383492    9.982617    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.724485    4.900268    9.971625    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.118962    7.390228   10.011836    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539642    8.200567   12.350814    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.136720    5.736254   12.320521    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.058154    8.218152   12.343146    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.630474    5.739647   12.299488    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.048495    6.561782   14.667267    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.475616    9.013329   14.648927    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.549782    6.559433   14.640389    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.964530    8.999458   14.661803    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.720281    0.010760   17.073262    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.953700    7.358689   16.941927    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.849728    0.024067   17.066954    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.121150    7.369541   17.065076    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:20:44  -182.267292  -3.59
iter:   2 19:23:00  -182.507144  -3.66  -3.03
iter:   3 19:25:13  -182.247168c -3.97  -2.59
iter:   4 19:27:27  -182.228351c -5.01  -3.14
iter:   5 19:29:39  -182.227952c -5.62  -3.66
iter:   6 19:31:50  -182.227979c -5.82  -3.77
iter:   7 19:34:03  -182.227691c -5.88  -3.88
iter:   8 19:36:14  -182.227768c -6.18  -4.05c
iter:   9 19:38:12  -182.227622c -6.57  -4.17c
iter:  10 19:40:09  -182.227779c -6.70  -4.19c
iter:  11 19:42:08  -182.227536c -6.75  -4.13c
iter:  12 19:44:08  -182.227583c -6.93  -4.40c
iter:  13 19:46:09  -182.227491c -7.33  -4.52c
iter:  14 19:48:07  -182.227548c -7.62c -4.61c

Converged after 14 iterations.

Dipole moment: (-33.836400, -4.995000, 0.061332) |e|*Ang

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

Kinetic:       -337.500310
Potential:      +64.156712
External:        +0.000000
XC:             +97.336317
Entropy (-ST):   -3.495488
Local:           -4.472523
--------------------------
Free energy:   -183.975292
Extrapolated:  -182.227548

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52176    1.45637
  0   470     -0.50992    1.40824
  0   471     -0.48672    1.30726
  0   472     -0.47180    1.23825

  1   469     -0.45044    1.13530
  1   470     -0.42464    1.00714
  1   471     -0.41859    0.97689
  1   472     -0.41261    0.94705


Fermi level: -0.42322

No gap

Forces in eV/Ang:
  0 Pd   -0.01415    0.00212    0.00422
  1 Pd   -0.00321    0.00278   -0.01924
  2 Au   -0.00073    0.00629   -0.00847
  3 Au   -0.00392   -0.00305    0.00383
  4 Pd   -0.00569   -0.00144   -0.00948
  5 Pd   -0.00493    0.00774    0.00547
  6 Pd   -0.00353   -0.02117   -0.00597
  7 Pd    0.01451    0.00665   -0.01191
  8 Pd    0.00617    0.00334    0.00978
  9 Pd    0.01131   -0.00173    0.00105
 10 Pd    0.00234    0.01964    0.02303
 11 Pd   -0.01279   -0.01343   -0.00810
 12 Pd   -0.01789    0.00269   -0.01336
 13 Pd   -0.00229    0.00900   -0.02768
 14 Pd   -0.00242    0.00046   -0.02361
 15 Pd   -0.00724    0.00854    0.00171
 16 Pd    0.00072    0.00618   -0.00624
 17 Pd   -0.00396    0.00463   -0.01360
 18 Au   -0.00879    0.00077    0.00571
 19 Pd    0.01037    0.01260    0.00083
 20 Au   -0.02897   -0.00398    0.00437
 21 Pd   -0.00696    0.01318    0.01014
 22 Pd    0.02017   -0.01070   -0.01409
 23 Pd   -0.02059   -0.01685    0.00625
 24 Pd    0.01151    0.01330   -0.01590
 25 Pd   -0.01003   -0.01177    0.01329
 26 Pd    0.01138    0.00561    0.01328
 27 Pd   -0.00802    0.00493    0.00392
 28 Pd   -0.00210   -0.00364   -0.00690
 29 Pd    0.00548    0.00188   -0.00814
 30 Au   -0.00512   -0.00969   -0.03216
 31 Pd    0.01001   -0.00538   -0.01361
 32 Pd    0.00658   -0.00637   -0.01440
 33 Pd    0.00653    0.00096    0.02454
 34 Pd   -0.00261   -0.00640    0.00970
 35 Pd    0.01013    0.01923   -0.00825
 36 Au   -0.01603   -0.00521    0.00753
 37 Pd    0.00209   -0.02531    0.00195
 38 Pd   -0.00637    0.01087   -0.00904
 39 Pd   -0.00463   -0.01644    0.00710
 40 Pd    0.00358   -0.01304    0.01085
 41 Pd   -0.00523    0.01285    0.01151
 42 Pd    0.01687   -0.00138    0.00997
 43 Pd    0.00326   -0.01394    0.01125
 44 Pd    0.00601   -0.00979   -0.00050
 45 Au    0.00161   -0.00108   -0.01608
 46 Pd    0.00139    0.00605    0.01456
 47 Au   -0.00086   -0.00011    0.02569
 48 Pd    0.00956    0.00272   -0.01382
 49 Pd    0.00832    0.00381    0.01698
 50 Pd    0.00799    0.00050    0.01859
 51 Pd   -0.00263    0.00799    0.01074
 52 Au   -0.00966   -0.00743    0.01578
 53 Pd   -0.00396    0.01128   -0.02540
 54 Au    0.02577    0.00053   -0.00060
 55 Pd    0.01330    0.01221   -0.00935
 56 Pd   -0.01110    0.00889   -0.01140
 57 Pd    0.01473   -0.01026    0.04535
 58 Pd   -0.01654   -0.00040    0.01795
 59 Au    0.00931    0.00197   -0.00773
 60 Pd    0.01067   -0.00741    0.00524
 61 Au   -0.00993    0.00119   -0.00485
 62 Au   -0.00098    0.00297   -0.00545

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    68.989    68.989   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    291.536   291.536   1.2% |
Hamiltonian:                                43.736     0.185   0.0% |
 Atomic:                                     8.948     7.400   0.0% |
  XC Correction:                             1.548     1.548   0.0% |
 Calculate atomic Hamiltonians:             26.238    26.238   0.1% |
 Communicate:                                0.065     0.065   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.105     0.105   0.0% |
 XC 3D grid:                                 8.193     8.193   0.0% |
LCAO initialization:                       246.442     0.565   0.0% |
 LCAO eigensolver:                          10.516     0.006   0.0% |
  Calculate projections:                     0.164     0.164   0.0% |
  DenseAtomicCorrection:                     0.140     0.140   0.0% |
  Distribute overlap matrix:                 0.028     0.028   0.0% |
  Orbital Layouts:                           2.328     2.328   0.0% |
  Potential matrix:                          7.745     7.745   0.0% |
  Sum over cells:                            0.105     0.105   0.0% |
 LCAO to grid:                             233.195   233.195   0.9% |
 Set positions (LCAO WFS):                   2.166     0.395   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.205     1.205   0.0% |
  ST tci:                                    0.446     0.446   0.0% |
  mktci:                                     0.117     0.117   0.0% |
PWDescriptor:                                1.165     1.165   0.0% |
Redistribute:                                0.069     0.069   0.0% |
SCF-cycle:                               24346.751   722.245   2.9% ||
 Davidson:                               20933.767  3847.022  15.3% |-----|
  Apply H:                                1706.638  1669.366   6.7% |--|
   HMM T:                                   37.272    37.272   0.1% |
  Subspace diag:                          3243.468     0.053   0.0% |
   calc_h_matrix:                         2323.484   611.330   2.4% ||
    Apply H:                              1712.154  1673.498   6.7% |--|
     HMM T:                                 38.656    38.656   0.2% |
   diagonalize:                             61.333    61.333   0.2% |
   rotate_psi:                             858.598   858.598   3.4% ||
  calc. matrices:                         7057.428  3682.529  14.7% |-----|
   Apply H:                               3374.899  3301.107  13.2% |----|
    HMM T:                                  73.792    73.792   0.3% |
  diagonalize:                            3370.628  3370.628  13.4% |----|
  rotate_psi:                             1708.584  1708.584   6.8% |--|
 Density:                                 1794.437     0.010   0.0% |
  Atomic density matrices:                   3.367     3.367   0.0% |
  Mix:                                     725.753   725.753   2.9% ||
  Multipole moments:                         0.214     0.214   0.0% |
  Pseudo density:                         1065.092  1065.083   4.2% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              824.825     3.874   0.0% |
  Atomic:                                   68.043    33.828   0.1% |
   XC Correction:                           34.215    34.215   0.1% |
  Calculate atomic Hamiltonians:           568.472   568.472   2.3% ||
  Communicate:                               2.809     2.809   0.0% |
  Poisson:                                   1.946     1.946   0.0% |
  XC 3D grid:                              179.680   179.680   0.7% |
 Orthonormalize:                            71.478     0.004   0.0% |
  calc_s_matrix:                            12.868    12.868   0.1% |
  inverse-cholesky:                          0.866     0.866   0.0% |
  projections:                              38.848    38.848   0.2% |
  rotate_psi_s:                             18.892    18.892   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      98.409    98.409   0.4% |
-------------------------------------------------------------------
Total:                                             25097.100 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 19:48:41 2023
