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

User:   lacmarco@node063.cluster
Date:   Mon Mar 27 12:52:36 2023
Arch:   x86_64
Pid:    7217
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: 251.79 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 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 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 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 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 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 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:59:09  -234.234228
iter:   2 13:01:18  -218.372236  -1.32  -1.20
iter:   3 13:03:32  -236.558986  -1.25  -1.27
iter:   4 13:05:42  -203.344988  -1.14  -1.24
iter:   5 13:07:58  -194.868208  -0.85  -1.41
iter:   6 13:10:13  -186.965299  -1.87  -1.72
iter:   7 13:12:30  -183.693389  -2.21  -1.79
iter:   8 13:14:51  -182.271070  -2.28  -1.85
iter:   9 13:17:14  -182.745406  -2.07  -1.94
iter:  10 13:19:32  -181.905708  -2.75  -2.03
iter:  11 13:21:45  -181.327586  -2.90  -2.04
iter:  12 13:23:57  -181.012244  -3.19  -2.17
iter:  13 13:26:11  -180.874499c -3.10  -2.28
iter:  14 13:28:26  -180.807978c -3.46  -2.43
iter:  15 13:30:46  -180.832454c -3.51  -2.50
iter:  16 13:33:03  -181.285017  -3.40  -2.55
iter:  17 13:35:22  -180.671994  -3.43  -2.38
iter:  18 13:37:41  -180.665806  -3.73  -2.87
iter:  19 13:39:52  -180.649618c -4.57  -3.01
iter:  20 13:42:11  -180.648171c -4.95  -3.15
iter:  21 13:44:27  -180.647288c -5.03  -3.23
iter:  22 13:46:44  -180.658352c -4.71  -3.26
iter:  23 13:49:02  -180.645255c -5.29  -3.17
iter:  24 13:51:21  -180.645051c -5.59  -3.43
iter:  25 13:53:41  -180.645027c -5.51  -3.51
iter:  26 13:56:01  -180.645522c -5.59  -3.65
iter:  27 13:58:21  -180.644881c -6.25  -3.73
iter:  28 14:00:40  -180.645308c -6.38  -3.83
iter:  29 14:03:00  -180.644874c -6.17  -3.84
iter:  30 14:05:17  -180.644939c -6.30  -3.83
iter:  31 14:08:03  -180.644933c -6.58  -4.13c
iter:  32 14:10:27  -180.644949c -7.11  -4.18c
iter:  33 14:12:49  -180.644720c -6.92  -4.28c
iter:  34 14:15:12  -180.644885c -7.21  -4.29c
iter:  35 14:17:35  -180.644712c -7.24  -4.42c
iter:  36 14:20:02  -180.644791c -7.70c -4.51c

Converged after 36 iterations.

Dipole moment: (-29.368174, -2.363978, 0.086651) |e|*Ang

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

Kinetic:       -300.720179
Potential:      +34.677038
External:        +0.000000
XC:             +91.582929
Entropy (-ST):   -3.467214
Local:           -4.450971
--------------------------
Free energy:   -182.378398
Extrapolated:  -180.644791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49425    1.43261
  0   470     -0.48600    1.39847
  0   471     -0.47215    1.33868
  0   472     -0.46730    1.31703

  1   469     -0.44129    1.19574
  1   470     -0.43240    1.15264
  1   471     -0.41608    1.07211
  1   472     -0.39167    0.95022


Fermi level: -0.40163

No gap

Forces in eV/Ang:
  0 Au   -0.40966   -0.22802   -0.69048
  1 Au    0.10782    0.41396   -0.85302
  2 Au    0.42594   -0.23923   -0.65222
  3 Pd    0.20136    0.12313    0.02198
  4 Pd    0.06300   -0.07305   -0.06196
  5 Pd    0.14383    0.00686    0.22143
  6 Pd    0.16118    0.00331    0.01720
  7 Au    0.12169   -0.21374    0.70000
  8 Pd    0.04114   -0.09051    0.12090
  9 Au    0.21192   -0.40273    0.56668
 10 Pd   -0.11575   -0.06265    0.01570
 11 Pd    0.14651    0.06838    0.09011
 12 Pd    0.12603    0.09428   -0.20637
 13 Au   -0.02614    0.05814    0.24946
 14 Pd   -0.16904   -0.12340   -0.06850
 15 Pd   -0.00500    0.03907   -0.04977
 16 Pd    0.02594   -0.04365   -0.16082
 17 Pd   -0.05247   -0.05708   -0.03410
 18 Pd   -0.03774   -0.12178    0.02255
 19 Pd    0.13850   -0.23749    0.24246
 20 Pd    0.16736    0.01137    0.08131
 21 Pd    0.15576    0.01395    0.00244
 22 Au    0.12879   -0.20664   -0.60413
 23 Au    0.50151   -0.00661    0.60856
 24 Pd    0.07028    0.01251    0.11739
 25 Pd    0.09376   -0.03037   -0.00254
 26 Pd    0.00061   -0.03379   -0.06174
 27 Pd   -0.09285   -0.09031   -0.10175
 28 Pd   -0.02029   -0.01828   -0.14162
 29 Pd   -0.00095    0.01020   -0.12047
 30 Pd    0.10777    0.11599   -0.11223
 31 Pd    0.01138   -0.03216   -0.03137
 32 Pd   -0.05204   -0.03471   -0.03173
 33 Pd   -0.01495    0.07158   -0.17069
 34 Pd   -0.20197   -0.02564   -0.14143
 35 Au   -0.24499    0.31892    0.27056
 36 Pd   -0.15003    0.02600    0.23661
 37 Pd   -0.07241    0.01280    0.17717
 38 Au   -0.09700    0.20057   -0.00247
 39 Pd    0.15250    0.01993   -0.00796
 40 Pd   -0.08586    0.06203    0.08106
 41 Pd   -0.07890   -0.04300    0.25170
 42 Pd   -0.17790   -0.09299    0.13927
 43 Pd   -0.17810   -0.08290    0.03586
 44 Pd   -0.00014   -0.00375   -0.10324
 45 Pd   -0.02506   -0.01700   -0.09582
 46 Pd    0.11750    0.03918   -0.08394
 47 Au   -0.01236    0.00856   -0.42370
 48 Pd    0.14151    0.01712    0.08264
 49 Pd    0.06116    0.18065   -0.07312
 50 Pd   -0.11615   -0.07078   -0.02224
 51 Au   -0.03017    0.14305   -0.19985
 52 Pd   -0.29560   -0.01887   -0.09114
 53 Pd   -0.27761   -0.16107    0.09705
 54 Pd    0.03572    0.20208    0.22983
 55 Pd   -0.18506    0.01330   -0.02026
 56 Pd   -0.16118    0.07386    0.24933
 57 Au   -0.38956    0.09826    0.47549
 58 Pd    0.08094    0.31757    0.17118
 59 Pd    0.01866   -0.00575   -0.08943
 60 Pd   -0.01633    0.19447    0.01940
 61 Pd    0.08458   -0.11894   -0.08380
 62 Pd   -0.06239    0.01597    0.01262

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.661306   -0.022802    9.930952    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.131818    2.498768    9.914698    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.582395   -0.023923    9.934778    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.978701    2.469685   10.002198    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.383629    3.269191   12.310636    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.972948    0.819810   12.338976    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.555918    3.276827   12.318552    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.133205    0.797750   12.386832    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543914    1.629197   14.645755    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.979757    4.055348   14.690333    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365754    1.631983   14.635235    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.810744    4.102458   14.642676    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.227461    4.924172   16.929860    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.793480    2.463186   16.975444    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.941661    2.445033   16.943648    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539301    4.918651    9.995023    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.961159    7.367751    9.983918    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.372082    4.909036    9.996590    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.792320    7.359938   10.002255    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.228708    8.167491   12.341078    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.812830    5.735005   12.324964    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.392905    8.192636   12.317077    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.971444    5.713204   12.256419    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.427480    6.552331   14.694521    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.803121    9.011615   14.645405    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.224235    6.549956   14.633411    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633684    9.006985   14.627491    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.368044   -0.009031   16.940323    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.631594    7.370288   16.936336    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539706    0.001020   16.938451    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.806870    7.383715   16.939275    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.378468   -0.003216    9.996863    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.790890    2.453901    9.996827    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.863248    0.007158    9.982931    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.263311    2.454808    9.985857    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.677773    3.308389   12.343889    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.268505    0.821724   12.340493    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.207617    3.277776   12.334549    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.786394    0.839181   12.316586    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.230108    1.640241   14.632869    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.625036    4.101823   14.641771    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.694382    1.633948   14.658835    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.103246    4.086321   14.647592    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.521990    4.906454   16.954084    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121023    2.456997   16.940173    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.699766    4.913044   16.940916    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.295258    2.461290   16.942103    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.213622    4.915600    9.957630    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.647773    7.373828   10.008264    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.708387    4.932809    9.992688    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.109421    7.365038    9.997776    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.536783    8.205546   12.296847    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.091476    5.731981   12.307718    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.024626    8.175133   12.326538    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.637195    5.754076   12.339816    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.033881    6.554322   14.631639    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.455033    9.017750   14.658598    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.500844    6.562818   14.681214    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.966659    9.042122   14.650783    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.704138   -0.000575   16.941555    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.956932    7.391563   16.952438    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.873201   -0.011894   16.942118    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.114797    7.373713   16.951760    ( 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 14:23:46  -202.196391  -1.33
iter:   2 14:26:19  -256.891287  -0.99  -1.66
iter:   3 14:28:51  -187.265518  -1.68  -1.39
iter:   4 14:31:21  -182.237134  -2.20  -2.02
iter:   5 14:33:52  -181.566388  -2.86  -2.28
iter:   6 14:36:24  -181.575124  -2.89  -2.38
iter:   7 14:38:57  -181.246895c -3.40  -2.33
iter:   8 14:41:26  -181.029045  -3.42  -2.51
iter:   9 14:43:55  -180.991181c -3.73  -2.75
iter:  10 14:46:29  -180.988688c -4.21  -2.92
iter:  11 14:49:12  -180.975313c -4.65  -2.95
iter:  12 14:51:44  -180.976652c -4.86  -3.07
iter:  13 14:54:15  -180.968716c -4.51  -3.09
iter:  14 14:56:46  -180.970972c -5.02  -3.24
iter:  15 14:59:21  -180.969665c -5.03  -3.31
iter:  16 15:01:56  -180.967416c -5.45  -3.35
iter:  17 15:04:29  -180.967400c -5.44  -3.50
iter:  18 15:07:00  -180.966173c -5.59  -3.45
iter:  19 15:09:30  -180.965477c -5.84  -3.66
iter:  20 15:12:04  -180.965468c -5.86  -3.64
iter:  21 15:14:38  -180.965225c -6.08  -3.81
iter:  22 15:17:11  -180.965509c -5.83  -3.80
iter:  23 15:19:40  -180.964995c -6.44  -3.97
iter:  24 15:22:08  -180.965290c -6.67  -4.07c
iter:  25 15:24:41  -180.965121c -7.07  -4.16c
iter:  26 15:27:14  -180.965300c -7.12  -4.22c
iter:  27 15:29:47  -180.965262c -7.16  -4.24c
iter:  28 15:32:20  -180.965450c -7.10  -4.30c
iter:  29 15:34:54  -180.965318c -7.27  -4.35c
iter:  30 15:37:28  -180.965540c -7.37  -4.36c
iter:  31 15:40:03  -180.965423c -7.57c -4.53c

Converged after 31 iterations.

Dipole moment: (-26.505974, 1.754356, 0.109564) |e|*Ang

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

Kinetic:       -312.964228
Potential:      +45.077183
External:        +0.000000
XC:             +93.113385
Entropy (-ST):   -3.483093
Local:           -4.450218
--------------------------
Free energy:   -182.706970
Extrapolated:  -180.965423

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49768    1.42382
  0   470     -0.49201    1.40029
  0   471     -0.47860    1.34251
  0   472     -0.46874    1.29830

  1   469     -0.44710    1.19685
  1   470     -0.43900    1.15762
  1   471     -0.41745    1.05115
  1   472     -0.39899    0.95888


Fermi level: -0.40721

No gap

Forces in eV/Ang:
  0 Au    0.10794    0.11383   -0.19749
  1 Au   -0.03705   -0.12007   -0.19836
  2 Au   -0.09144    0.05244   -0.14845
  3 Pd    0.05625    0.00362    0.02176
  4 Pd    0.04044    0.05590    0.08745
  5 Pd   -0.05057   -0.05585   -0.03635
  6 Pd   -0.07591   -0.06566    0.01614
  7 Au   -0.00838    0.07672   -0.33257
  8 Pd    0.00960   -0.01639    0.08851
  9 Au    0.08722    0.24622    0.06619
 10 Pd    0.09620   -0.04900    0.08347
 11 Pd    0.05208   -0.06327    0.06716
 12 Pd    0.07757    0.05425   -0.08061
 13 Au   -0.00179   -0.02009    0.09606
 14 Pd   -0.09565   -0.17289    0.14068
 15 Pd   -0.05007    0.04337   -0.13260
 16 Pd   -0.03014   -0.01892   -0.16654
 17 Pd    0.09291   -0.06401   -0.14812
 18 Pd    0.01517   -0.02207    0.05015
 19 Pd    0.00329    0.00625   -0.01543
 20 Pd    0.06428   -0.04171    0.03102
 21 Pd    0.00993   -0.04042    0.03061
 22 Au   -0.00317    0.05783    0.35137
 23 Au   -0.20756   -0.16029    0.05596
 24 Pd    0.05638   -0.06534    0.13487
 25 Pd    0.10337    0.00132    0.01710
 26 Pd   -0.02097   -0.01898   -0.00130
 27 Pd   -0.06493   -0.02805   -0.01518
 28 Pd   -0.00045    0.00960   -0.06223
 29 Pd    0.00769   -0.01101   -0.02074
 30 Pd    0.15529    0.12714    0.10850
 31 Pd    0.08812   -0.01963    0.01824
 32 Pd   -0.00068    0.00422   -0.05333
 33 Pd   -0.09374    0.04413   -0.10955
 34 Pd   -0.00695    0.00304    0.01608
 35 Au    0.04282   -0.13962   -0.13320
 36 Pd    0.09501    0.04823   -0.04790
 37 Pd   -0.03730    0.11207   -0.01863
 38 Au   -0.02661   -0.05453    0.02136
 39 Pd   -0.06283    0.06122    0.09500
 40 Pd   -0.06718    0.02709    0.06807
 41 Pd   -0.02319    0.06047    0.11073
 42 Pd    0.01324   -0.03812    0.00354
 43 Pd   -0.13530   -0.05309    0.11305
 44 Pd   -0.00484   -0.02404    0.01226
 45 Pd   -0.01819    0.01720   -0.01829
 46 Pd    0.02620    0.02319   -0.00545
 47 Au    0.03499   -0.00410   -0.16662
 48 Pd    0.05425   -0.06656    0.04499
 49 Pd   -0.05020    0.05608   -0.04329
 50 Pd   -0.03627    0.00401   -0.02683
 51 Au   -0.02200   -0.08223    0.09078
 52 Pd    0.05602    0.05782    0.06668
 53 Pd    0.01295    0.04311    0.06784
 54 Pd   -0.11326    0.00192   -0.02187
 55 Pd   -0.09040    0.00395    0.02574
 56 Pd   -0.05072    0.07635   -0.02573
 57 Au    0.18864   -0.06878   -0.19729
 58 Pd    0.00701   -0.06111   -0.04089
 59 Pd    0.04992    0.00812    0.04824
 60 Pd   -0.01475    0.11729    0.06710
 61 Pd    0.00342    0.00830   -0.00259
 62 Pd   -0.12673    0.02054    0.16484

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.664809   -0.015694    9.900442    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.130067    2.494173    9.881385    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.580747   -0.022893    9.909615    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.987469    2.472093   10.004654    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388565    3.273334   12.317992    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.970501    0.814565   12.339194    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551330    3.270581   12.320389    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.134437    0.801536   12.366630    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.545524    1.626110   14.656273    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.991674    4.072238   14.706170    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373050    1.626232   14.643508    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.818194    4.097530   14.650630    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.237015    4.930957   16.918670    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.792870    2.462230   16.988838    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.929652    2.426375   16.956003    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.534412    4.923468    9.981464    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958701    7.365204    9.965243    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.380121    4.901938    9.981803    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.793144    7.355783   10.007446    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.231342    8.164116   12.343656    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.821800    5.731193   12.329301    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.396464    8.188990   12.320055    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.973295    5.715296   12.280031    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.415953    6.536837   14.710076    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.809708    9.005554   14.660313    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.235724    6.549574   14.635009    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.631681    9.004599   14.626333    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.360258   -0.013234   16.937163    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.631211    7.370904   16.927994    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.540427    0.000134   16.934444    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.823577    7.397859   16.947809    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.387115   -0.005638    9.998089    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789954    2.453725    9.991178    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.854002    0.012592    9.969561    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.259263    2.454671    9.985034    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.677782    3.300326   12.335634    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.275113    0.826788   12.339856    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.202826    3.288746   12.335727    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.782217    0.837305   12.318594    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.226631    1.646450   14.641853    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.617152    4.105461   14.649661    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.690837    1.639032   14.673674    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.101539    4.081106   14.650262    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.506025    4.899972   16.965534    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.120556    2.454627   16.939622    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.697601    4.914411   16.937557    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.299739    2.464171   16.940175    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.216773    4.915350    9.934548    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.655348    7.367727   10.013965    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.704593    4.941214    9.987309    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.103996    7.364238    9.994829    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.534167    8.200048   12.302215    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.091905    5.737215   12.312592    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.021223    8.176574   12.334673    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.626923    5.757642   12.341563    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.022107    6.554923   14.633770    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.447468    9.026314   14.660301    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.512429    6.557862   14.670237    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.968686    9.041572   14.649724    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.709241    0.000108   16.944687    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.955243    7.406074   16.959202    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.874945   -0.013088   16.940467    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.101591    7.375951   16.967791    ( 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 15:43:39  -185.288712  -2.20
iter:   2 15:46:03  -208.752552  -1.60  -2.01
iter:   3 15:48:28  -182.652875  -2.17  -1.65
iter:   4 15:50:52  -181.196321  -2.81  -2.32
iter:   5 15:53:15  -181.095381  -3.62  -2.78
iter:   6 15:55:37  -181.075896c -3.96  -2.91
iter:   7 15:57:58  -181.060094c -4.52  -2.93
iter:   8 16:00:20  -181.052971c -4.54  -3.08
iter:   9 16:02:43  -181.049803c -4.70  -3.17
iter:  10 16:05:05  -181.045739c -4.92  -3.28
iter:  11 16:07:26  -181.045731c -5.47  -3.45
iter:  12 16:09:46  -181.044732c -5.77  -3.45
iter:  13 16:12:10  -181.043946c -5.41  -3.56
iter:  14 16:14:34  -181.043882c -5.74  -3.56
iter:  15 16:16:57  -181.042938c -5.95  -3.70
iter:  16 16:19:21  -181.042640c -6.25  -3.79
iter:  17 16:21:49  -181.042771c -6.01  -3.75
iter:  18 16:24:17  -181.042321c -6.21  -3.96
iter:  19 16:26:42  -181.042087c -6.38  -3.95
iter:  20 16:29:09  -181.042325c -6.47  -4.13c
iter:  21 16:31:36  -181.042194c -7.09  -4.34c
iter:  22 16:34:04  -181.042230c -7.42c -4.41c

Converged after 22 iterations.

Dipole moment: (-25.704068, 1.482237, 0.118922) |e|*Ang

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

Kinetic:       -318.476701
Potential:      +49.609601
External:        +0.000000
XC:             +94.073900
Entropy (-ST):   -3.481217
Local:           -4.508421
--------------------------
Free energy:   -182.782838
Extrapolated:  -181.042230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50107    1.42269
  0   470     -0.49604    1.40182
  0   471     -0.48389    1.34964
  0   472     -0.47054    1.28976

  1   469     -0.45060    1.19602
  1   470     -0.44266    1.15757
  1   471     -0.42054    1.04825
  1   472     -0.40320    0.96163


Fermi level: -0.41088

No gap

Forces in eV/Ang:
  0 Au    0.04738    0.03217   -0.09540
  1 Au   -0.01088   -0.04429   -0.11749
  2 Au   -0.03520    0.02106   -0.07824
  3 Pd   -0.00506   -0.00820    0.03355
  4 Pd   -0.02081    0.04011    0.07270
  5 Pd   -0.06424   -0.01606   -0.05467
  6 Pd   -0.03636   -0.00924   -0.01033
  7 Au   -0.01839    0.00409   -0.18363
  8 Pd    0.00840    0.02731   -0.04266
  9 Au    0.00342   -0.00826    0.09932
 10 Pd    0.00519    0.04794    0.06400
 11 Pd    0.00206   -0.04037    0.06612
 12 Pd    0.02005    0.03154    0.02226
 13 Au   -0.00945   -0.01791    0.08747
 14 Pd   -0.04396   -0.08726    0.09954
 15 Pd    0.00806    0.02024   -0.00404
 16 Pd   -0.01776   -0.01403   -0.02255
 17 Pd    0.00259    0.00211   -0.01478
 18 Pd    0.00455    0.01076    0.04236
 19 Pd   -0.05460    0.08765   -0.05828
 20 Pd   -0.02344   -0.01877    0.00500
 21 Pd   -0.00501    0.00260   -0.00903
 22 Au    0.02413   -0.00061    0.02858
 23 Au    0.00972   -0.01104    0.08097
 24 Pd   -0.02058   -0.02234   -0.04602
 25 Pd   -0.07507    0.01876    0.00359
 26 Pd   -0.02099    0.02399   -0.00607
 27 Pd   -0.02867   -0.01320    0.03226
 28 Pd    0.01312    0.02106    0.02405
 29 Pd    0.01036   -0.01016    0.05517
 30 Pd    0.07933    0.05175    0.08881
 31 Pd    0.01308   -0.01905    0.00527
 32 Pd    0.01159    0.00310   -0.02444
 33 Pd   -0.01892   -0.00837   -0.02299
 34 Pd    0.00975    0.01004    0.00969
 35 Au    0.04501   -0.03754   -0.09488
 36 Pd    0.03028   -0.01806   -0.06705
 37 Pd    0.00586    0.03131   -0.05414
 38 Au    0.06092   -0.02182   -0.00090
 39 Pd   -0.03240    0.01560    0.02559
 40 Pd    0.03839   -0.02400   -0.05829
 41 Pd    0.02841    0.00222   -0.05272
 42 Pd    0.03145    0.00207   -0.04461
 43 Pd   -0.09661    0.00490    0.05573
 44 Pd   -0.01422   -0.01641    0.06792
 45 Pd    0.00040    0.01363    0.01858
 46 Pd   -0.00882    0.01369    0.05847
 47 Au    0.02057   -0.00743   -0.10052
 48 Pd    0.00276    0.00427    0.01678
 49 Pd   -0.01257   -0.02253   -0.00699
 50 Pd    0.01165    0.02185   -0.00418
 51 Au    0.02195    0.01830   -0.02863
 52 Pd    0.01343   -0.02303    0.02691
 53 Pd    0.05140    0.03032    0.02826
 54 Pd   -0.00941   -0.08702   -0.06380
 55 Pd    0.08804   -0.00711    0.01704
 56 Pd    0.03099   -0.04975   -0.00639
 57 Au   -0.02033    0.00895    0.03938
 58 Pd    0.00703   -0.04790   -0.05486
 59 Pd    0.02118    0.01184    0.07243
 60 Pd   -0.04446    0.06057    0.04208
 61 Pd   -0.01687    0.02222    0.00730
 62 Pd   -0.02649   -0.00903    0.02792

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.669956   -0.010360    9.874220    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.128643    2.489088    9.850494    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.577888   -0.021085    9.887605    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.990799    2.472483   10.009949    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387838    3.279538   12.329560    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962102    0.810769   12.333337    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545935    3.267319   12.319749    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.133104    0.802192   12.339760    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547370    1.628151   14.654871    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.997211    4.074644   14.727362    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375537    1.630217   14.654663    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.821719    4.091006   14.662350    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.243469    4.937815   16.916742    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.791300    2.459893   17.005990    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.919044    2.408168   16.972689    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.533805    4.927909    9.976163    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.955712    7.362301    9.955244    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.382854    4.899547    9.974780    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.793810    7.355150   10.014799    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.225858    8.173123   12.338226    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.822628    5.727546   12.331827    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.397826    8.188188   12.319886    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.977732    5.714815   12.288391    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.416046    6.530212   14.729013    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.809599    9.000701   14.659916    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.230288    6.551724   14.635994    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.628290    9.006743   14.624831    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.353447   -0.016829   16.939764    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.632681    7.373749   16.927590    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.542009   -0.001427   16.939641    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.840020    7.409908   16.961595    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.391753   -0.009091    9.999015    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.790873    2.453886    9.985953    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.848386    0.013693    9.961217    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.258110    2.455793    9.985268    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.682333    3.294459   12.321992    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.280450    0.826264   12.332186    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.201608    3.296535   12.330023    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.788229    0.834911   12.319133    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.222073    1.650649   14.648127    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.619062    4.103883   14.645141    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.692931    1.640784   14.673098    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.104114    4.079145   14.646092    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.487209    4.898011   16.976778    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.118552    2.451686   16.947719    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.696800    4.916547   16.938345    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.300708    2.467117   16.946688    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.220429    4.914346    9.911549    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.658979    7.366342   10.018482    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702023    4.942043    9.984222    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.103087    7.366435    9.993187    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.535988    8.201358   12.299218    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.092223    5.735862   12.317228    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.025295    8.180139   12.341569    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.622472    5.748592   12.335074    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.028649    6.554270   14.636586    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.448121    9.023089   14.661363    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.511571    6.557899   14.674232    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.970705    9.036851   14.643150    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.713791    0.001844   16.954669    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.948815    7.419809   16.967026    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.873781   -0.011229   16.940422    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.093421    7.375607   16.976822    ( 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 16:37:29  -182.110506  -2.49
iter:   2 16:39:54  -187.313470  -2.30  -2.30
iter:   3 16:42:17  -181.542943  -2.65  -1.95
iter:   4 16:44:43  -181.109208  -3.53  -2.56
iter:   5 16:47:05  -181.095481c -4.13  -3.05
iter:   6 16:49:25  -181.091400c -4.58  -3.11
iter:   7 16:51:50  -181.084577c -4.90  -3.18
iter:   8 16:54:15  -181.083214c -4.85  -3.34
iter:   9 16:56:41  -181.081606c -5.26  -3.45
iter:  10 16:59:04  -181.082911c -5.66  -3.55
iter:  11 17:01:29  -181.080564c -5.55  -3.51
iter:  12 17:03:53  -181.080464c -5.86  -3.79
iter:  13 17:06:17  -181.080138c -6.00  -3.83
iter:  14 17:08:42  -181.080178c -6.22  -3.99
iter:  15 17:11:07  -181.079759c -6.58  -4.13c
iter:  16 17:13:32  -181.080091c -6.41  -4.14c
iter:  17 17:15:55  -181.079671c -6.86  -4.10c
iter:  18 17:18:18  -181.079696c -7.02  -4.31c
iter:  19 17:20:44  -181.079651c -7.34  -4.45c
iter:  20 17:23:08  -181.079671c -7.13  -4.50c
iter:  21 17:25:33  -181.079627c -7.59c -4.67c

Converged after 21 iterations.

Dipole moment: (-26.587555, 1.060419, 0.121463) |e|*Ang

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

Kinetic:       -323.858773
Potential:      +54.070595
External:        +0.000000
XC:             +94.950573
Entropy (-ST):   -3.473020
Local:           -4.505511
--------------------------
Free energy:   -182.816137
Extrapolated:  -181.079627

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50333    1.42288
  0   470     -0.49880    1.40411
  0   471     -0.48731    1.35495
  0   472     -0.47189    1.28580

  1   469     -0.45212    1.19269
  1   470     -0.44456    1.15608
  1   471     -0.42247    1.04686
  1   472     -0.40494    0.95924


Fermi level: -0.41309

No gap

Forces in eV/Ang:
  0 Au   -0.02347   -0.03254   -0.04659
  1 Au    0.01842    0.02660   -0.07112
  2 Au    0.01648   -0.00131   -0.05681
  3 Pd   -0.02313   -0.00565    0.03584
  4 Pd   -0.02108   -0.03441    0.03552
  5 Pd    0.02442    0.02198   -0.02454
  6 Pd    0.01488    0.02734   -0.02463
  7 Au   -0.02531   -0.00406   -0.05090
  8 Pd   -0.02501    0.00379   -0.05596
  9 Au   -0.04731   -0.03725    0.08732
 10 Pd   -0.01541    0.00623    0.01325
 11 Pd    0.00090   -0.00502    0.03788
 12 Pd    0.00540    0.00035    0.03320
 13 Au   -0.00890   -0.01314    0.06638
 14 Pd   -0.01736   -0.01677    0.05914
 15 Pd    0.00731   -0.01521    0.04623
 16 Pd    0.01139    0.01200    0.02954
 17 Pd   -0.01190    0.01737    0.04204
 18 Pd   -0.00358    0.00823    0.01587
 19 Pd   -0.00028    0.01280   -0.03816
 20 Pd   -0.02511    0.00694   -0.00600
 21 Pd   -0.02254   -0.00290   -0.03043
 22 Au   -0.00681   -0.00234   -0.02158
 23 Au    0.02475    0.02466    0.06763
 24 Pd   -0.03831    0.04789   -0.06318
 25 Pd   -0.01521    0.00699   -0.02913
 26 Pd   -0.00546    0.01878   -0.00638
 27 Pd    0.01207   -0.00530    0.02793
 28 Pd    0.02309    0.01199    0.01618
 29 Pd   -0.00929    0.00036    0.02688
 30 Pd    0.00448    0.01715    0.05094
 31 Pd   -0.02835   -0.00014    0.01449
 32 Pd   -0.00066    0.00697    0.02286
 33 Pd    0.04028   -0.01596   -0.00380
 34 Pd    0.00726   -0.00694   -0.02426
 35 Au    0.03248   -0.01277   -0.04325
 36 Pd   -0.00132   -0.01719   -0.04267
 37 Pd    0.00404   -0.02997   -0.03814
 38 Au    0.00146    0.05461    0.01612
 39 Pd    0.01589   -0.01939   -0.00809
 40 Pd    0.04999   -0.01459   -0.05691
 41 Pd    0.02863   -0.03721   -0.06721
 42 Pd    0.02417   -0.01036   -0.01421
 43 Pd   -0.04377    0.00898    0.02688
 44 Pd   -0.01761   -0.00872    0.02548
 45 Pd   -0.01026   -0.00473    0.00259
 46 Pd   -0.01780    0.00862    0.02158
 47 Au   -0.01602    0.00809   -0.04258
 48 Pd   -0.01942    0.02688    0.02111
 49 Pd    0.02682   -0.03234   -0.00703
 50 Pd    0.01754    0.00171    0.01743
 51 Au    0.04060   -0.01534   -0.04313
 52 Pd    0.01572   -0.01280   -0.01856
 53 Pd    0.00466   -0.01461    0.00481
 54 Pd    0.01444    0.00112   -0.02436
 55 Pd    0.00502   -0.01218   -0.00713
 56 Pd    0.02865   -0.01619    0.01209
 57 Au    0.00851   -0.00161    0.06517
 58 Pd    0.01115    0.00389   -0.00544
 59 Pd   -0.00454    0.00930    0.00689
 60 Pd   -0.03003    0.02632    0.02330
 61 Pd   -0.01956    0.02390   -0.00615
 62 Pd    0.01120    0.00509    0.00803

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.669297   -0.011546    9.852050    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.130384    2.489968    9.822647    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.578711   -0.020299    9.866566    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.990454    2.472278   10.017482    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385636    3.277593   12.340315    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962215    0.811487   12.327743    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545152    3.268765   12.316367    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.129193    0.802817   12.318340    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544694    1.628718   14.648626    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.994804    4.074165   14.750458    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375878    1.631153   14.662208    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.824663    4.086926   14.673549    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.248541    4.941663   16.918460    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.789355    2.456950   17.024313    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.910306    2.395424   16.989744    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.533538    4.928264    9.978016    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.955792    7.362518    9.951985    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.383922    4.899668    9.975159    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.793722    7.355245   10.020742    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.224526    8.177334   12.331326    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.821231    5.726454   12.332752    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.395733    8.186648   12.316089    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.978571    5.714917   12.293845    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.416722    6.528014   14.748405    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.805471    9.004647   14.653975    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.228875    6.553385   14.632453    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.625903    9.009656   14.623169    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.351189   -0.019717   16.944020    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.636453    7.376593   16.927959    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.541350   -0.002104   16.944421    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.849947    7.419620   16.975634    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.391165   -0.010803   10.001734    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.790895    2.454932    9.986254    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.850249    0.012954    9.954891    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.257961    2.455140    9.981705    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.688716    3.288600   12.309095    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283647    0.824746   12.323142    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.200723    3.297296   12.322747    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.789529    0.841514   12.322124    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.221978    1.650649   14.651121    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.625197    4.102042   14.637136    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.697018    1.637153   14.666418    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.108194    4.075831   14.643176    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.470987    4.897211   16.987061    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.115215    2.448893   16.954051    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.694553    4.916895   16.938261    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.299410    2.469996   16.951595    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.220050    4.915126    9.892602    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.659033    7.368371   10.024330    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.704159    4.939455    9.980969    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.104148    7.367270    9.994508    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.541914    8.198205   12.293302    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.094886    5.734773   12.317249    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.026699    8.179623   12.346391    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.620694    5.746457   12.329644    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.028934    6.552412   14.636990    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.450849    9.021602   14.663728    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.515430    6.556472   14.682230    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.973422    9.035538   14.639829    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.715815    0.003936   16.959767    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.941926    7.431456   16.974574    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.870902   -0.007341   16.939178    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.089312    7.376743   16.984699    ( 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 17:29:00  -181.533628  -2.68
iter:   2 17:31:28  -181.308701  -2.89  -2.47
iter:   3 17:33:52  -181.213907c -3.70  -2.73
iter:   4 17:36:20  -181.127915c -4.18  -2.72
iter:   5 17:38:44  -181.106513c -4.71  -3.02
iter:   6 17:41:10  -181.102344c -4.77  -3.29
iter:   7 17:43:34  -181.101045c -5.03  -3.42
iter:   8 17:45:58  -181.100265c -5.41  -3.54
iter:   9 17:49:03  -181.100275c -5.79  -3.61
iter:  10 17:51:37  -181.104888c -5.43  -3.64
iter:  11 17:54:03  -181.099519c -5.60  -3.47
iter:  12 17:56:27  -181.099453c -6.16  -3.80
iter:  13 17:58:53  -181.099471c -6.53  -3.95
iter:  14 18:01:15  -181.099315c -6.56  -4.02c
iter:  15 18:03:40  -181.099285c -6.49  -4.12c
iter:  16 18:06:02  -181.099501c -6.69  -4.14c
iter:  17 18:08:25  -181.099166c -7.08  -4.16c
iter:  18 18:10:52  -181.099205c -7.19  -4.34c
iter:  19 18:13:18  -181.099210c -7.36  -4.45c
iter:  20 18:15:42  -181.099175c -7.29  -4.51c
iter:  21 18:18:07  -181.099184c -7.61c -4.61c

Converged after 21 iterations.

Dipole moment: (-27.241102, 1.277989, 0.122484) |e|*Ang

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

Kinetic:       -328.374283
Potential:      +57.857161
External:        +0.000000
XC:             +95.672850
Entropy (-ST):   -3.465643
Local:           -4.522090
--------------------------
Free energy:   -182.832005
Extrapolated:  -181.099184

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50602    1.42440
  0   470     -0.50047    1.40140
  0   471     -0.48980    1.35569
  0   472     -0.47314    1.28087

  1   469     -0.45356    1.18846
  1   470     -0.44595    1.15152
  1   471     -0.42433    1.04455
  1   472     -0.40621    0.95404


Fermi level: -0.41541

No gap

Forces in eV/Ang:
  0 Au   -0.01655   -0.03207   -0.02028
  1 Au    0.02013    0.02223   -0.03840
  2 Au    0.01244   -0.00233   -0.02840
  3 Pd   -0.01543    0.00159    0.00707
  4 Pd   -0.02852    0.00345    0.03718
  5 Pd    0.00688    0.00871   -0.00123
  6 Pd    0.02814    0.01971   -0.00943
  7 Au    0.01978   -0.01944   -0.02190
  8 Pd   -0.01412   -0.00533   -0.03860
  9 Au   -0.02143   -0.04816    0.04365
 10 Pd   -0.02994    0.00123    0.03385
 11 Pd   -0.00274    0.00657    0.02084
 12 Pd    0.00129   -0.00633    0.02064
 13 Au   -0.00763   -0.00253    0.02478
 14 Pd   -0.00639    0.00742    0.02921
 15 Pd    0.01738   -0.01363    0.03832
 16 Pd    0.02017   -0.00394    0.02156
 17 Pd   -0.02174    0.01392    0.06052
 18 Pd   -0.00193    0.00718   -0.02093
 19 Pd    0.00593    0.01235   -0.01148
 20 Pd   -0.02118   -0.00419    0.00800
 21 Pd   -0.00488   -0.00201   -0.01585
 22 Au    0.00966   -0.02860   -0.00547
 23 Au    0.04683    0.02854    0.03393
 24 Pd   -0.01912    0.02489   -0.04811
 25 Pd   -0.01163    0.01142   -0.00945
 26 Pd   -0.00408    0.01352   -0.00644
 27 Pd    0.01940    0.00317    0.02650
 28 Pd    0.01028    0.00113    0.01180
 29 Pd   -0.01511    0.00376   -0.00065
 30 Pd   -0.01808    0.00230    0.00905
 31 Pd   -0.01346    0.00808    0.01303
 32 Pd   -0.00972    0.00434    0.02118
 33 Pd    0.02100   -0.00858    0.01069
 34 Pd    0.00802   -0.00536   -0.05208
 35 Au    0.00646    0.02759   -0.00674
 36 Pd   -0.02823   -0.02360   -0.02927
 37 Pd    0.02164   -0.00829   -0.01370
 38 Au    0.01481   -0.01730    0.00743
 39 Pd    0.03482   -0.00665   -0.00767
 40 Pd    0.03169   -0.02312   -0.04648
 41 Pd    0.00544   -0.01822   -0.04724
 42 Pd   -0.00048   -0.00628   -0.00733
 43 Pd   -0.02117    0.01020    0.03704
 44 Pd   -0.02258   -0.00531   -0.00468
 45 Pd   -0.01815   -0.01022   -0.00320
 46 Pd   -0.01334    0.00170   -0.01404
 47 Au   -0.00926    0.01269    0.00677
 48 Pd   -0.01311    0.01117   -0.00368
 49 Pd    0.01544   -0.01118   -0.01505
 50 Pd    0.00600   -0.00670    0.00821
 51 Au   -0.01165    0.02210    0.00266
 52 Pd   -0.00052   -0.00692   -0.00366
 53 Pd    0.01906   -0.00650    0.00491
 54 Pd    0.02362   -0.00672   -0.02304
 55 Pd    0.01265   -0.00711   -0.01453
 56 Pd    0.02252   -0.02223   -0.00751
 57 Au   -0.01885    0.01025    0.04561
 58 Pd   -0.00133    0.01312    0.00591
 59 Pd   -0.02192    0.01124   -0.01795
 60 Pd   -0.01939    0.01453    0.03167
 61 Pd   -0.01019    0.02207    0.00539
 62 Pd    0.02376    0.00567   -0.00229

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.668197   -0.015323    9.830691    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.134008    2.491959    9.794654    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.579722   -0.019389    9.845681    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.989034    2.472607   10.023545    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380272    3.278671   12.354808    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961807    0.812043   12.323525    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547792    3.271457   12.313203    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.130274    0.801032   12.295669    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541287    1.628027   14.640167    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.992027    4.069723   14.773555    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372733    1.631471   14.674397    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.827027    4.084231   14.685301    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.253406    4.944261   16.921240    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.786839    2.454446   17.041589    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.901904    2.385238   17.007581    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.535468    4.927340    9.982749    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958449    7.361329    9.950112    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.382550    4.900777    9.982440    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.793642    7.356020   10.021922    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.224365    8.182560   12.325085    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.818128    5.724128   12.335393    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.394206    8.184786   12.311898    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.981139    5.710896   12.301898    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.421979    6.528421   14.767543    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.801007    9.009357   14.644911    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.227274    6.556415   14.629383    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.623268    9.013373   14.620997    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.351464   -0.021576   16.950699    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.640299    7.378720   16.929035    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.538751   -0.002162   16.946978    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.856384    7.428466   16.987646    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.390489   -0.011037   10.005724    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789327    2.456277    9.988556    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.852668    0.011978    9.950654    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.258889    2.454049    9.971262    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.694176    3.287523   12.297782    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.282557    0.820693   12.312022    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.203146    3.298916   12.315820    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.792882    0.841043   12.325336    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.226397    1.650961   14.653570    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.632844    4.097473   14.625744    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.699889    1.633303   14.656788    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.110636    4.072171   14.640098    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.454658    4.897415   17.001707    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.109368    2.445836   16.957586    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.689929    4.915847   16.937419    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.297066    2.472496   16.952367    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.219232    4.917506    9.878475    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.658180    7.370123   10.028013    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.706841    4.937293    9.975670    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.104977    7.366838    9.995969    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.542882    8.199203   12.291655    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.096945    5.733794   12.318146    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.031136    8.179235   12.351613    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.621494    5.743372   12.322000    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.030390    6.550240   14.635452    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.455251    9.017976   14.663545    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.516943    6.556425   14.691681    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.974994    9.035763   14.637827    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.714470    0.007238   16.961200    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.934116    7.443446   16.985780    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.867654   -0.001321   16.939344    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.088248    7.378589   16.992023    ( 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 18:21:33  -181.451588  -2.67
iter:   2 18:23:57  -181.407270  -2.97  -2.52
iter:   3 18:26:19  -181.456321c -3.47  -2.66
iter:   4 18:28:42  -181.127224c -3.95  -2.50
iter:   5 18:31:07  -181.116082c -4.67  -3.10
iter:   6 18:33:32  -181.111699c -4.77  -3.28
iter:   7 18:35:56  -181.110294c -5.02  -3.41
iter:   8 18:38:19  -181.109592c -5.37  -3.53
iter:   9 18:40:43  -181.109452c -5.72  -3.61
iter:  10 18:43:09  -181.113009c -5.44  -3.64
iter:  11 18:45:35  -181.108722c -5.66  -3.51
iter:  12 18:47:59  -181.108597c -6.15  -3.82
iter:  13 18:50:25  -181.108598c -6.50  -3.98
iter:  14 18:52:50  -181.108433c -6.60  -4.05c
iter:  15 18:55:08  -181.108371c -6.56  -4.14c
iter:  16 18:57:32  -181.108545c -6.76  -4.16c
iter:  17 18:59:56  -181.108278c -7.12  -4.20c
iter:  18 19:02:18  -181.108320c -7.14  -4.34c
iter:  19 19:04:41  -181.108336c -7.30  -4.44c
iter:  20 19:07:04  -181.108293c -7.28  -4.50c
iter:  21 19:09:28  -181.108310c -7.59c -4.62c

Converged after 21 iterations.

Dipole moment: (-28.541355, 1.079399, 0.123170) |e|*Ang

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

Kinetic:       -332.018627
Potential:      +60.866811
External:        +0.000000
XC:             +96.306929
Entropy (-ST):   -3.457239
Local:           -4.534804
--------------------------
Free energy:   -182.836930
Extrapolated:  -181.108310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50893    1.42827
  0   470     -0.50188    1.39907
  0   471     -0.49122    1.35333
  0   472     -0.47412    1.27635

  1   469     -0.45477    1.18482
  1   470     -0.44710    1.14756
  1   471     -0.42619    1.04407
  1   472     -0.40680    0.94716


Fermi level: -0.41737

No gap

Forces in eV/Ang:
  0 Au   -0.00137   -0.00963    0.00384
  1 Au    0.00293    0.00681    0.00531
  2 Au    0.00817   -0.00361   -0.00389
  3 Pd   -0.00012    0.00229   -0.01454
  4 Pd    0.01674   -0.02870    0.02508
  5 Pd    0.02091    0.00284    0.01814
  6 Pd    0.00511   -0.00606    0.00967
  7 Au    0.00800    0.00533    0.00070
  8 Pd   -0.00724   -0.00639   -0.00320
  9 Au   -0.00791   -0.00443    0.02036
 10 Pd   -0.00366   -0.01937    0.01417
 11 Pd    0.00327    0.00751   -0.00503
 12 Pd   -0.00678   -0.01076   -0.00937
 13 Au   -0.00461    0.01351   -0.01423
 14 Pd   -0.00197    0.02901   -0.00540
 15 Pd    0.01477   -0.00369    0.02702
 16 Pd    0.00736   -0.01358    0.03902
 17 Pd   -0.00928    0.00242    0.05858
 18 Pd    0.00548    0.00316   -0.03699
 19 Pd    0.01753   -0.02021    0.00367
 20 Pd    0.00958    0.00446    0.01670
 21 Pd   -0.00081   -0.00478   -0.00161
 22 Au   -0.01250    0.02000    0.02806
 23 Au    0.00487    0.01127    0.00127
 24 Pd    0.00277    0.00351   -0.01696
 25 Pd    0.01919   -0.00093    0.00613
 26 Pd    0.01149   -0.00382    0.00981
 27 Pd    0.01488    0.00328    0.00981
 28 Pd   -0.00350   -0.00255   -0.00675
 29 Pd   -0.01328    0.00530   -0.03517
 30 Pd   -0.03221   -0.00924   -0.02943
 31 Pd   -0.00172    0.00761    0.01192
 32 Pd   -0.00947    0.00447    0.03811
 33 Pd    0.00051   -0.00527    0.01353
 34 Pd    0.01132    0.00198   -0.04771
 35 Au    0.00274   -0.00264   -0.01037
 36 Pd    0.00135    0.00666   -0.01133
 37 Pd    0.00282   -0.01690    0.00605
 38 Au   -0.02016    0.01806    0.01770
 39 Pd    0.00815    0.00119   -0.02183
 40 Pd   -0.01022    0.00338   -0.00649
 41 Pd   -0.00280   -0.00404   -0.04155
 42 Pd   -0.00478    0.00535    0.01168
 43 Pd    0.00856    0.00462    0.01365
 44 Pd   -0.01390    0.00190   -0.04093
 45 Pd   -0.01558   -0.00680   -0.01840
 46 Pd   -0.01036   -0.00156   -0.03957
 47 Au   -0.00593    0.00131    0.04512
 48 Pd   -0.00048    0.00541   -0.01887
 49 Pd    0.00550    0.00319   -0.01804
 50 Pd    0.00096   -0.00739    0.00952
 51 Au   -0.00039   -0.02284    0.01321
 52 Pd    0.00290    0.00526    0.00258
 53 Pd   -0.00909   -0.00933   -0.01158
 54 Pd    0.01220    0.01747   -0.00452
 55 Pd   -0.00261   -0.00189   -0.00325
 56 Pd   -0.00617    0.00435    0.01671
 57 Au    0.00191   -0.01117    0.02627
 58 Pd   -0.01022    0.00587    0.01503
 59 Pd   -0.02719    0.00733   -0.04147
 60 Pd   -0.00059   -0.00653    0.01287
 61 Pd   -0.00444    0.01157    0.00821
 62 Pd    0.01818    0.00623   -0.01596

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.668231   -0.016866    9.828848    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.134840    2.492668    9.792059    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.580340   -0.019402    9.842984    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.988396    2.472728   10.022962    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380880    3.276000   12.359758    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963677    0.812501   12.324454    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.548694    3.271402   12.313629    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.131196    0.801343   12.291691    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539947    1.627447   14.638028    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.990325    4.068391   14.778636    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371725    1.629817   14.677781    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.827427    4.084582   14.686512    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.253175    4.943367   16.921217    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.785976    2.455391   17.042470    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.900724    2.387037   17.009802    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.537473    4.926692    9.986680    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.959667    7.359781    9.954390    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.381187    4.901440    9.990089    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.794214    7.356702   10.018160    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.225864    8.181791   12.324114    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.818193    5.724240   12.337398    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.393675    8.184082   12.310979    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.980196    5.712359   12.306068    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.423290    6.530051   14.769970    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.800328    9.010548   14.641132    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.228467    6.556896   14.629519    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.624035    9.013714   14.621722    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.353284   -0.021364   16.953027    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.640594    7.378824   16.928894    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.536948   -0.001623   16.944034    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.853697    7.428559   16.986535    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.390018   -0.010221   10.007604    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.788169    2.456991    9.992980    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.853297    0.011071    9.951836    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.260502    2.454122    9.964747    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.695589    3.287033   12.294749    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.282472    0.820512   12.308756    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.204067    3.297245   12.315075    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.791692    0.842519   12.327612    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.227898    1.651009   14.651542    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633360    4.096862   14.622846    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.700238    1.632203   14.650274    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.110748    4.072352   14.640537    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.453301    4.898177   17.005301    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.106958    2.445573   16.954123    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.687633    4.914969   16.935581    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.295392    2.472647   16.948582    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.218468    4.918024    9.881680    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.657690    7.371090   10.026435    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.707847    4.936894    9.973121    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.105452    7.366112    9.997258    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.543031    8.197154   12.292807    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.097809    5.734019   12.318588    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.031376    8.178382   12.351033    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.623123    5.744218   12.319927    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.031011    6.549660   14.634845    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.455718    9.017434   14.664930    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.517309    6.555359   14.695860    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.974066    9.036080   14.638849    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.711307    0.008546   16.957248    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.932772    7.444280   16.988839    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.866536    0.001024   16.940367    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.090321    7.379444   16.991175    ( 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 19:12:52  -181.119968  -3.67
iter:   2 19:15:11  -181.132142  -4.30  -3.29
iter:   3 19:17:31  -181.135988c -4.58  -3.15
iter:   4 19:19:52  -181.112552c -5.13  -3.14
iter:   5 19:22:12  -181.112550c -5.69  -3.76
iter:   6 19:24:33  -181.112410c -5.85  -3.84
iter:   7 19:26:53  -181.112292c -5.99  -3.96
iter:   8 19:29:13  -181.112275c -6.31  -4.12c
iter:   9 19:31:33  -181.112731c -6.46  -4.23c
iter:  10 19:33:55  -181.112066c -6.71  -4.03c
iter:  11 19:36:19  -181.112238c -6.94  -4.27c
iter:  12 19:38:42  -181.112155c -7.09  -4.43c
iter:  13 19:41:04  -181.112152c -7.39  -4.53c
iter:  14 19:43:24  -181.112159c -7.62c -4.62c

Converged after 14 iterations.

Dipole moment: (-28.785462, 0.970366, 0.123403) |e|*Ang

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

Kinetic:       -331.792207
Potential:      +60.656873
External:        +0.000000
XC:             +96.279636
Entropy (-ST):   -3.456030
Local:           -4.528447
--------------------------
Free energy:   -182.840174
Extrapolated:  -181.112159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50967    1.43079
  0   470     -0.50192    1.39872
  0   471     -0.49057    1.34992
  0   472     -0.47406    1.27550

  1   469     -0.45461    1.18344
  1   470     -0.44755    1.14915
  1   471     -0.42656    1.04525
  1   472     -0.40653    0.94523


Fermi level: -0.41750

No gap

Forces in eV/Ang:
  0 Au    0.00156    0.00083    0.00974
  1 Au    0.00362   -0.00314    0.01054
  2 Au    0.00426    0.00200    0.00974
  3 Pd    0.00638    0.00177   -0.01662
  4 Pd    0.00429    0.00645    0.01502
  5 Pd   -0.00238   -0.00859    0.01446
  6 Pd    0.00614   -0.00807    0.01748
  7 Au    0.01182   -0.00835   -0.00234
  8 Pd    0.00350   -0.00754    0.00812
  9 Au    0.01653    0.01084   -0.01144
 10 Pd    0.00509   -0.00943    0.00864
 11 Pd   -0.00470    0.00859   -0.02648
 12 Pd   -0.00818   -0.00334   -0.01332
 13 Au   -0.00051    0.01603   -0.02305
 14 Pd   -0.00276    0.01169   -0.01404
 15 Pd    0.00802   -0.00201    0.00797
 16 Pd    0.00084   -0.00693    0.01812
 17 Pd    0.00290   -0.00699    0.03453
 18 Pd    0.00528   -0.00163   -0.02053
 19 Pd    0.00472   -0.01458    0.00643
 20 Pd    0.01401    0.00767    0.01935
 21 Pd    0.01904    0.00938    0.00745
 22 Au    0.00370   -0.00805    0.04708
 23 Au   -0.00875   -0.00826   -0.02083
 24 Pd    0.01659   -0.00876   -0.00580
 25 Pd    0.02071   -0.00547    0.00597
 26 Pd    0.00945   -0.01408    0.01087
 27 Pd   -0.00638    0.00581   -0.00140
 28 Pd   -0.01682   -0.00095   -0.01063
 29 Pd   -0.00979    0.00064   -0.03230
 30 Pd   -0.01248   -0.00084   -0.02601
 31 Pd    0.00803    0.00526    0.00760
 32 Pd   -0.00091    0.00276    0.01894
 33 Pd   -0.00952    0.00061    0.02166
 34 Pd    0.00020   -0.00094   -0.02222
 35 Au   -0.00779    0.00503   -0.01048
 36 Pd    0.00115    0.00294   -0.00738
 37 Pd    0.01118   -0.00252    0.01219
 38 Au    0.00070   -0.01820    0.00925
 39 Pd   -0.01107    0.00150   -0.01361
 40 Pd   -0.01955    0.01705   -0.00134
 41 Pd   -0.00498    0.00700   -0.02241
 42 Pd   -0.01305    0.00752    0.00046
 43 Pd    0.00678   -0.00412    0.01071
 44 Pd   -0.00693   -0.00061   -0.03204
 45 Pd   -0.00580   -0.00115   -0.01211
 46 Pd   -0.00480    0.00009   -0.03018
 47 Au   -0.00684   -0.00683    0.04116
 48 Pd    0.00513    0.00252   -0.01621
 49 Pd    0.00070    0.00850   -0.00720
 50 Pd    0.00102    0.00062    0.00257
 51 Au   -0.01367    0.01015    0.02489
 52 Pd   -0.01055   -0.00307    0.00909
 53 Pd   -0.00887   -0.00074   -0.00946
 54 Pd    0.00511    0.00743    0.01074
 55 Pd   -0.00884    0.00387   -0.00017
 56 Pd   -0.01128    0.00805    0.00480
 57 Au    0.00573   -0.00731    0.00326
 58 Pd   -0.01503   -0.00197   -0.00174
 59 Pd   -0.00653    0.00411   -0.02828
 60 Pd    0.01508   -0.00803    0.00511
 61 Pd    0.00200    0.00887    0.00477
 62 Pd   -0.00628   -0.00029   -0.01233

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    60.341    60.340   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    280.408   280.408   1.1% |
Hamiltonian:                                33.260     0.146   0.0% |
 Atomic:                                     5.658     3.721   0.0% |
  XC Correction:                             1.937     1.937   0.0% |
 Calculate atomic Hamiltonians:             20.491    20.491   0.1% |
 Communicate:                                0.006     0.006   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.084     0.084   0.0% |
 XC 3D grid:                                 6.875     6.875   0.0% |
LCAO initialization:                       227.967     0.391   0.0% |
 LCAO eigensolver:                           9.763     0.004   0.0% |
  Calculate projections:                     0.174     0.174   0.0% |
  DenseAtomicCorrection:                     0.114     0.114   0.0% |
  Distribute overlap matrix:                 0.026     0.026   0.0% |
  Orbital Layouts:                           1.652     1.652   0.0% |
  Potential matrix:                          7.716     7.716   0.0% |
  Sum over cells:                            0.077     0.077   0.0% |
 LCAO to grid:                             215.678   215.678   0.9% |
 Set positions (LCAO WFS):                   2.135     0.482   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.228     1.228   0.0% |
  ST tci:                                    0.344     0.344   0.0% |
  mktci:                                     0.077     0.077   0.0% |
PWDescriptor:                                1.222     1.222   0.0% |
Redistribute:                                0.101     0.101   0.0% |
SCF-cycle:                               23979.437  1295.845   5.2% |-|
 Davidson:                               20215.769  3985.978  16.1% |-----|
  Apply H:                                1731.599  1692.270   6.9% |--|
   HMM T:                                   39.329    39.329   0.2% |
  Subspace diag:                          3300.640     0.051   0.0% |
   calc_h_matrix:                         2363.208   624.497   2.5% ||
    Apply H:                              1738.712  1697.467   6.9% |--|
     HMM T:                                 41.245    41.245   0.2% |
   diagonalize:                             58.452    58.452   0.2% |
   rotate_psi:                             878.928   878.928   3.6% ||
  calc. matrices:                         7284.566  3836.663  15.5% |-----|
   Apply H:                               3447.903  3376.534  13.7% |----|
    HMM T:                                  71.369    71.369   0.3% |
  diagonalize:                            2135.737  2135.737   8.7% |--|
  rotate_psi:                             1777.248  1777.248   7.2% |--|
 Density:                                 1607.249     0.010   0.0% |
  Atomic density matrices:                   5.445     5.445   0.0% |
  Mix:                                     620.660   620.660   2.5% ||
  Multipole moments:                         0.196     0.196   0.0% |
  Pseudo density:                          980.938   980.929   4.0% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              784.913     3.547   0.0% |
  Atomic:                                  136.355    91.856   0.4% |
   XC Correction:                           44.499    44.499   0.2% |
  Calculate atomic Hamiltonians:           485.774   485.774   2.0% ||
  Communicate:                               0.409     0.409   0.0% |
  Poisson:                                   1.941     1.941   0.0% |
  XC 3D grid:                              156.887   156.887   0.6% |
 Orthonormalize:                            75.662     0.004   0.0% |
  calc_s_matrix:                            14.054    14.054   0.1% |
  inverse-cholesky:                          0.834     0.834   0.0% |
  projections:                              41.227    41.227   0.2% |
  rotate_psi_s:                             19.542    19.542   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     104.834   104.834   0.4% |
-------------------------------------------------------------------
Total:                                             24687.571 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 19:44:03 2023
