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

User:   lacmarco@node424.cluster
Date:   Mon Mar 27 13:38:44 2023
Arch:   x86_64
Pid:    885
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: -13714996.335761

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: 251.14 MiB
  Calculator: 1157.99 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: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 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: 64
Number of atomic orbitals: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     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 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 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 13:46:33  -241.082921
iter:   2 13:49:32  -223.576946  -1.31  -1.20
iter:   3 13:52:34  -210.194461  -1.35  -1.27
iter:   4 13:55:33  -217.871691  -0.71  -1.35
iter:   5 13:58:38  -196.046046  -1.31  -1.52
iter:   6 14:01:36  -189.337306  -2.08  -1.77
iter:   7 14:04:36  -187.665164  -2.17  -1.85
iter:   8 14:07:40  -186.760338  -2.30  -1.92
iter:   9 14:10:40  -186.634995  -2.64  -2.03
iter:  10 14:13:41  -186.553666c -2.90  -2.10
iter:  11 14:16:39  -186.298945c -3.27  -2.17
iter:  12 14:19:39  -185.994599  -3.02  -2.23
iter:  13 14:22:41  -185.828834c -3.12  -2.39
iter:  14 14:25:45  -185.755064c -3.48  -2.58
iter:  15 14:28:46  -185.725638c -3.95  -2.68
iter:  16 14:31:52  -185.760974c -4.03  -2.77
iter:  17 14:34:55  -185.706069c -4.17  -2.74
iter:  18 14:37:59  -185.684290c -4.38  -2.91
iter:  19 14:41:03  -185.680210c -4.56  -3.06
iter:  20 14:44:07  -185.677675c -5.01  -3.12
iter:  21 14:47:11  -185.677450c -4.94  -3.18
iter:  22 14:50:14  -185.677934c -4.89  -3.23
iter:  23 14:53:28  -185.677848c -5.11  -3.23
iter:  24 14:56:44  -185.673034c -5.45  -3.28
iter:  25 15:00:03  -185.672922c -5.99  -3.37
iter:  26 15:03:15  -185.673095c -5.56  -3.41
iter:  27 15:06:27  -185.672879c -5.64  -3.50
iter:  28 15:09:38  -185.672941c -5.96  -3.58
iter:  29 15:12:46  -185.673426c -6.10  -3.61
iter:  30 15:15:53  -185.672609c -6.38  -3.62
iter:  31 15:19:00  -185.672610c -6.49  -3.73
iter:  32 15:22:07  -185.672541c -6.36  -3.83
iter:  33 15:25:17  -185.672426c -6.61  -3.90
iter:  34 15:28:25  -185.672340c -6.77  -3.96
iter:  35 15:31:31  -185.672520c -6.67  -3.99
iter:  36 15:34:40  -185.672124c -6.72  -3.95
iter:  37 15:37:51  -185.672044c -6.92  -4.07c
iter:  38 15:40:59  -185.671990c -7.45c -4.18c

Converged after 38 iterations.

Dipole moment: (-29.907645, 1.049777, -0.001296) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -322.400591
Potential:      +48.352884
External:        +0.000000
XC:             +94.573997
Entropy (-ST):   -3.563111
Local:           -4.416723
--------------------------
Free energy:   -187.453545
Extrapolated:  -185.671990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44480    1.42819
  0   478     -0.43437    1.38468
  0   479     -0.42390    1.33920
  0   480     -0.40939    1.27347

  1   477     -0.38405    1.15271
  1   478     -0.36291    1.04815
  1   479     -0.35000    0.98365
  1   480     -0.34508    0.95909


Fermi level: -0.35327

No gap

Forces in eV/Ang:
  0 Au   -0.09837   -0.16230   -0.44677
  1 Pd    0.06233    0.17999   -0.08757
  2 Au    0.19983   -0.01897   -0.44993
  3 Pd    0.08172    0.01505   -0.17993
  4 Au    0.20863    0.11255   -0.18577
  5 Pd    0.01643   -0.29530    0.06082
  6 Au   -0.25126    0.03678   -0.00158
  7 Pd   -0.03987   -0.01142    0.33716
  8 Pd   -0.33568   -0.12735   -0.04212
  9 Pd   -0.21083    0.32702   -0.05287
 10 Au    0.18905   -0.08016   -0.24592
 11 Pd    0.29945    0.12142   -0.07117
 12 Pd    0.18941   -0.12135   -0.04169
 13 Pd    0.35373    0.03743    0.10818
 14 Au    0.00328    0.02319    0.46367
 15 Au   -0.32285    0.07971    0.63102
 16 Pd   -0.01629    0.08548   -0.02893
 17 Pd   -0.06624   -0.12310    0.10209
 18 Pd   -0.10612    0.10862   -0.05159
 19 Pd   -0.04765   -0.11850    0.02182
 20 Pd   -0.00226   -0.08862    0.22407
 21 Pd   -0.01810    0.21911    0.21672
 22 Pd    0.03863   -0.18891    0.06540
 23 Pd   -0.00992    0.29248    0.01279
 24 Pd   -0.03745   -0.06201   -0.30521
 25 Pd    0.17820    0.11641   -0.23518
 26 Pd   -0.04030   -0.04532   -0.22262
 27 Pd   -0.24773   -0.08751   -0.25351
 28 Au    0.10691   -0.30145    0.64174
 29 Pd   -0.01392   -0.06330    0.07228
 30 Pd   -0.14421   -0.03803   -0.00023
 31 Au    0.13726    0.15152    0.46466
 32 Pd    0.12707    0.00080    0.07873
 33 Pd   -0.13931   -0.16584   -0.07169
 34 Pd   -0.18136   -0.12290    0.07548
 35 Au    0.00064    0.01227   -0.45476
 36 Pd   -0.02047    0.04345    0.23827
 37 Pd   -0.11963    0.02504    0.22362
 38 Pd    0.05695   -0.06143    0.33455
 39 Pd    0.12801   -0.20987   -0.09276
 40 Pd    0.12839    0.15721   -0.02740
 41 Pd   -0.08084   -0.15811   -0.07027
 42 Pd    0.06683    0.14941   -0.03304
 43 Pd   -0.02283   -0.10441    0.08602
 44 Pd   -0.18463    0.09066   -0.04253
 45 Pd   -0.13793   -0.00079   -0.09736
 46 Pd   -0.01441   -0.07248    0.00349
 47 Pd   -0.01984    0.03305   -0.12653
 48 Au   -0.07014    0.17844   -0.46174
 49 Pd    0.14072   -0.00430    0.08381
 50 Pd    0.17505    0.14317    0.05629
 51 Pd   -0.02061   -0.00680    0.13139
 52 Pd   -0.06753   -0.05599   -0.11369
 53 Pd    0.00253    0.12158   -0.07700
 54 Pd    0.03464    0.04475   -0.08548
 55 Pd    0.03228    0.04766    0.08142
 56 Au    0.00146   -0.02978   -0.02002
 57 Pd    0.10917   -0.08328   -0.21657
 58 Pd    0.05953   -0.10770   -0.05981
 59 Au   -0.03745    0.01551   -0.00886
 60 Pd    0.01807    0.16292    0.02846
 61 Pd   -0.21133    0.02939    0.05445
 62 Pd    0.06854    0.02643    0.04126
 63 Pd    0.11068   -0.07029    0.05108

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.692434   -0.016230    9.955323    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127269    2.475371    9.991243    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.559783   -0.001897    9.955007    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.966737    2.458877    9.982007    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.398193    3.287751   12.298256    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960208    0.789594   12.322914    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.514674    3.280174   12.316675    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117049    0.817982   12.350548    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.506233    1.625513   14.629453    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.937482    4.128322   14.628378    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.396235    1.630232   14.609073    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.826039    4.107762   14.626548    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.233799    4.902609   16.946328    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.831467    2.461116   16.961316    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377658    4.917063   16.996865    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.926280    2.465343   17.013600    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.538172    4.923292    9.997107    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.951941    7.359806   10.010209    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.366717    4.925607    9.994841    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.791329    7.360266   10.002182    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214632    8.182378   12.339240    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794284    5.755779   12.338505    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381192    8.172350   12.323373    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957573    5.763116   12.318111    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373585    6.546791   14.603144    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.813913    9.022005   14.610148    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.210828    6.548460   14.611403    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.608849    9.001614   14.608314    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.388020   -0.030145   17.014672    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632230    7.365786   16.957726    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.525379   -0.003803   16.950474    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.809820    7.387268   16.996964    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.390036    0.000080   10.007873    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.782163    2.440788    9.992831    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.846607   -0.012290   10.007548    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283572    2.458599    9.954524    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700224    3.280841   12.340660    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.271544    0.821628   12.339195    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.220553    3.270353   12.350288    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.808895    0.798137   12.307556    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.227698    1.653969   14.630925    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.625538    4.079809   14.626638    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.708955    1.653189   14.630361    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118753    4.085180   14.642267    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.521338    4.923810   16.946245    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.107243    2.457293   16.940762    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.700831    4.907496   16.950846    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281523    2.460677   16.937844    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.207844    4.932588    9.953826    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.647695    7.371686   10.008381    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.719776    4.929061   10.005629    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118975    7.371436   10.013139    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.533048    8.185641   12.305464    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121289    5.746026   12.309133    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.055851    8.195715   12.308285    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636851    5.738634   12.324975    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.052533    6.550015   14.631664    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.482068    9.002036   14.612008    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545753    6.542223   14.627685    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.954820    9.011916   14.632780    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704079    0.016292   16.953343    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.937432    7.375055   16.955942    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.871597    0.002643   16.954624    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.132104    7.365088   16.955605    ( 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 15:45:39  -191.398677  -1.60
iter:   2 15:48:47  -192.215304  -1.86  -1.96
iter:   3 15:51:56  -191.781161  -2.11  -1.95
iter:   4 15:55:09  -186.492895  -2.72  -1.96
iter:   5 15:58:20  -186.128127  -3.19  -2.43
iter:   6 16:01:36  -186.027436c -3.47  -2.60
iter:   7 16:04:51  -185.981504c -3.61  -2.72
iter:   8 16:08:12  -185.964308c -3.73  -2.85
iter:   9 16:11:24  -185.956981c -4.26  -3.00
iter:  10 16:14:39  -185.953436c -4.81  -3.10
iter:  11 16:17:51  -185.951448c -4.92  -3.16
iter:  12 16:21:00  -185.961512c -4.87  -3.22
iter:  13 16:24:09  -185.949980c -5.03  -3.12
iter:  14 16:27:19  -185.949095c -5.33  -3.36
iter:  15 16:30:28  -185.948320c -5.56  -3.45
iter:  16 16:33:36  -185.948232c -5.75  -3.54
iter:  17 16:36:45  -185.947909c -5.89  -3.63
iter:  18 16:39:57  -185.948634c -5.83  -3.66
iter:  19 16:43:05  -185.947555c -5.99  -3.56
iter:  20 16:46:15  -185.947329c -6.18  -3.76
iter:  21 16:49:28  -185.947156c -6.22  -3.84
iter:  22 16:52:41  -185.947259c -6.24  -3.90
iter:  23 16:55:51  -185.947225c -6.47  -3.98
iter:  24 16:59:02  -185.947241c -6.78  -4.03c
iter:  25 17:02:13  -185.947293c -6.93  -4.03c
iter:  26 17:05:22  -185.947297c -6.93  -4.09c
iter:  27 17:08:31  -185.947292c -7.06  -4.17c
iter:  28 17:11:39  -185.947406c -7.16  -4.23c
iter:  29 17:14:48  -185.947415c -7.49c -4.30c

Converged after 29 iterations.

Dipole moment: (-29.369061, 2.556134, -0.002526) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -331.688481
Potential:      +55.430713
External:        +0.000000
XC:             +96.500800
Entropy (-ST):   -3.564143
Local:           -4.408376
--------------------------
Free energy:   -187.729486
Extrapolated:  -185.947415

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44877    1.41791
  0   478     -0.44021    1.38195
  0   479     -0.42677    1.32315
  0   480     -0.41601    1.27414

  1   477     -0.38770    1.13889
  1   478     -0.37049    1.05369
  1   479     -0.35909    0.99672
  1   480     -0.35391    0.97087


Fermi level: -0.35974

No gap

Forces in eV/Ang:
  0 Au   -0.00471   -0.03546   -0.11403
  1 Pd    0.00690    0.01705    0.01055
  2 Au    0.00653   -0.00781   -0.16165
  3 Pd    0.01890    0.01669   -0.03223
  4 Au   -0.05362    0.05790   -0.05031
  5 Pd   -0.03900   -0.03159   -0.06696
  6 Au    0.08757    0.00621   -0.04607
  7 Pd   -0.08625   -0.08658   -0.15024
  8 Pd    0.07220    0.04144    0.08931
  9 Pd    0.02329   -0.02755    0.04417
 10 Au   -0.07833    0.02810    0.21481
 11 Pd   -0.02514    0.06398    0.09658
 12 Pd    0.09985   -0.00175   -0.05851
 13 Pd    0.05462   -0.02716   -0.02093
 14 Au    0.02784    0.02440    0.15634
 15 Au   -0.01742   -0.04852    0.15591
 16 Pd    0.02822    0.04614   -0.00285
 17 Pd   -0.05342   -0.05524    0.03994
 18 Pd   -0.05744    0.06277   -0.01177
 19 Pd    0.00038   -0.00584    0.06430
 20 Pd   -0.01771   -0.00555   -0.11289
 21 Pd    0.07061    0.02350   -0.05818
 22 Pd    0.00041    0.07923   -0.06969
 23 Pd   -0.05186    0.02952   -0.05133
 24 Pd    0.05137    0.00814    0.13796
 25 Pd   -0.06014   -0.07532    0.02851
 26 Pd   -0.04117   -0.00639    0.07187
 27 Pd    0.03427   -0.00950    0.06304
 28 Au    0.00019   -0.01843    0.19168
 29 Pd    0.00284   -0.06096   -0.02607
 30 Pd   -0.01001    0.00770   -0.03611
 31 Au   -0.02054    0.01283    0.12973
 32 Pd    0.05319   -0.00357    0.01466
 33 Pd    0.00646   -0.04599   -0.03258
 34 Pd   -0.03438   -0.06038    0.03711
 35 Au   -0.02592    0.03297   -0.13780
 36 Pd   -0.10071    0.01608   -0.01343
 37 Pd    0.03780   -0.00488   -0.07538
 38 Pd    0.08008    0.03028   -0.11852
 39 Pd    0.07339   -0.06381   -0.04555
 40 Pd    0.03841   -0.01005    0.04517
 41 Pd    0.05758    0.01810    0.00059
 42 Pd   -0.04554    0.01762    0.02318
 43 Pd   -0.05349    0.01725    0.04579
 44 Pd   -0.11274    0.04894   -0.00900
 45 Pd   -0.11862    0.00694   -0.01982
 46 Pd   -0.02408   -0.03524   -0.01870
 47 Pd    0.03588    0.00487   -0.06208
 48 Au   -0.02749   -0.01324   -0.13827
 49 Pd    0.06632    0.01069    0.09587
 50 Pd    0.05101    0.04919    0.08374
 51 Pd   -0.00743    0.00336    0.03083
 52 Pd    0.02217   -0.02428   -0.03152
 53 Pd   -0.00325    0.05538    0.02253
 54 Pd    0.00645   -0.02362   -0.01127
 55 Pd   -0.02105   -0.03790   -0.06047
 56 Au    0.00906   -0.02303    0.03973
 57 Pd   -0.01830   -0.03630   -0.00717
 58 Pd   -0.03248    0.00071   -0.05150
 59 Au    0.06765   -0.00664    0.03672
 60 Pd   -0.00077    0.07265   -0.05665
 61 Pd   -0.03491    0.01130   -0.03470
 62 Pd    0.03137    0.02457   -0.01745
 63 Pd    0.04484   -0.05390   -0.01468

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.690562   -0.022368    9.936622    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128887    2.479727    9.991198    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.563255   -0.003017    9.931022    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969942    2.460921    9.975982    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.395167    3.295673   12.290161    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956143    0.782050   12.316383    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.520849    3.281364   12.311584    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107010    0.808298   12.338661    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.509554    1.628319   14.638700    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.937142    4.129795   14.632510    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.390220    1.632220   14.629322    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.827397    4.116474   14.636195    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.247395    4.900745   16.939316    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.842349    2.458643   16.960503    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.380766    4.920067   17.020454    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.919916    2.461102   17.039447    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541053    4.929546    9.996396    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.945150    7.352032   10.016011    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.358936    4.934010    9.992835    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.790715    7.357991   10.009557    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212652    8.180546   12.329905    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.801804    5.761383   12.335087    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381770    8.178466   12.316606    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.951730    5.770393   12.312639    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378721    6.546833   14.614120    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.809750    9.015321   14.610046    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.205743    6.547132   14.616244    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.609208    8.999363   14.611759    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.389513   -0.036325   17.044602    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632351    7.358207   16.955853    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.522292   -0.003480   16.946498    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.809451    7.390767   17.017639    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.397639   -0.000301   10.010571    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.780955    2.433443    9.988258    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.840326   -0.020627   10.012670    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.280728    2.462396    9.933097    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.688861    3.283209   12.342464    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.274056    0.821435   12.333980    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.230149    3.272839   12.341855    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.818734    0.788225   12.301266    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.233692    1.655029   14.635518    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.630760    4.079623   14.625735    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704864    1.657186   14.632456    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112553    4.085640   14.648491    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.506389    4.930444   16.944669    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.092290    2.458046   16.937240    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.697982    4.902620   16.948837    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.285197    2.461668   16.929270    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.203854    4.933590    9.932251    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.656930    7.372803   10.020085    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.727800    4.936445   10.015619    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117873    7.371713   10.018340    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534557    8.182198   12.300430    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.120967    5.753794   12.310551    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057038    8.193732   12.305867    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634979    5.735121   12.319442    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.053550    6.547070   14.635759    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.481558    8.996895   14.608236    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.542999    6.540818   14.621194    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.961748    9.011398   14.636698    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704244    0.026530   16.947502    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.930680    7.376703   16.952874    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.875993    0.005710   16.953272    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.138563    7.358189   16.954694    ( 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 17:19:23  -187.251119  -2.36
iter:   2 17:22:30  -186.450633  -2.52  -2.30
iter:   3 17:25:40  -186.214013  -3.31  -2.57
iter:   4 17:28:52  -186.123307c -3.77  -2.61
iter:   5 17:32:02  -186.010237c -4.32  -2.71
iter:   6 17:35:14  -186.000230c -4.29  -3.10
iter:   7 17:38:22  -185.997459c -4.82  -3.21
iter:   8 17:41:29  -185.995048c -4.75  -3.31
iter:   9 17:44:37  -185.994370c -5.27  -3.45
iter:  10 17:47:44  -185.995486c -5.51  -3.52
iter:  11 17:50:50  -185.995016c -5.59  -3.51
iter:  12 17:54:02  -185.993443c -5.86  -3.53
iter:  13 17:57:10  -185.993336c -5.80  -3.70
iter:  14 18:00:15  -185.993159c -5.96  -3.78
iter:  15 18:03:25  -185.993204c -6.38  -3.86
iter:  16 18:06:34  -185.993290c -6.44  -3.93
iter:  17 18:09:38  -185.993379c -6.34  -3.96
iter:  18 18:12:48  -185.993131c -6.37  -3.91
iter:  19 18:15:56  -185.993100c -6.79  -4.19c
iter:  20 18:19:25  -185.993029c -7.01  -4.28c
iter:  21 18:22:56  -185.993048c -7.10  -4.37c
iter:  22 18:26:28  -185.993045c -7.19  -4.43c
iter:  23 18:29:59  -185.993008c -7.35  -4.46c
iter:  24 18:33:32  -185.993013c -7.65c -4.49c

Converged after 24 iterations.

Dipole moment: (-29.721290, 2.283926, -0.004322) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -333.890665
Potential:      +57.117273
External:        +0.000000
XC:             +97.053110
Entropy (-ST):   -3.562073
Local:           -4.491694
--------------------------
Free energy:   -187.774049
Extrapolated:  -185.993013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45302    1.41697
  0   478     -0.44513    1.38385
  0   479     -0.42868    1.31161
  0   480     -0.41899    1.26722

  1   477     -0.39063    1.13133
  1   478     -0.37662    1.06197
  1   479     -0.36464    1.00215
  1   480     -0.35898    0.97384


Fermi level: -0.36421

No gap

Forces in eV/Ang:
  0 Au   -0.01570    0.01440   -0.08669
  1 Pd   -0.01622   -0.01855    0.02113
  2 Au   -0.01140    0.00895   -0.10441
  3 Pd    0.00088    0.00101   -0.02496
  4 Au    0.02374   -0.03446    0.06661
  5 Pd   -0.01626    0.04294   -0.01415
  6 Au   -0.00019   -0.03007    0.02173
  7 Pd   -0.01048   -0.00406   -0.12932
  8 Pd    0.05774    0.03462    0.00908
  9 Pd    0.05569   -0.05216    0.08407
 10 Au   -0.02983    0.01556    0.08210
 11 Pd   -0.07815   -0.01966    0.02862
 12 Pd    0.02476    0.01724   -0.00087
 13 Pd   -0.03258   -0.01440    0.00660
 14 Au   -0.01002   -0.02130    0.08693
 15 Au    0.01465    0.01201    0.09203
 16 Pd    0.00203   -0.00367   -0.02409
 17 Pd   -0.01664    0.01448   -0.03162
 18 Pd   -0.00505    0.01414   -0.02675
 19 Pd    0.01268    0.01983    0.00075
 20 Pd    0.00680    0.03620   -0.07069
 21 Pd    0.02213   -0.04323   -0.04306
 22 Pd   -0.02787    0.05111   -0.03344
 23 Pd    0.02204   -0.02424    0.04131
 24 Pd    0.01520   -0.00904    0.11835
 25 Pd   -0.02005   -0.04123    0.03001
 26 Pd    0.00251    0.02982    0.06382
 27 Pd    0.05756    0.01313    0.07382
 28 Au    0.00513   -0.00345    0.09252
 29 Pd    0.00974   -0.01794   -0.00439
 30 Pd    0.02005    0.00053   -0.01310
 31 Au   -0.03247   -0.00189    0.08765
 32 Pd   -0.00713    0.00513   -0.02741
 33 Pd    0.02197    0.01027   -0.01835
 34 Pd    0.05155   -0.01590   -0.02663
 35 Au    0.00462   -0.00119   -0.07793
 36 Pd    0.01193   -0.01784   -0.06911
 37 Pd    0.04226   -0.00161   -0.10665
 38 Pd   -0.02749    0.01655   -0.12172
 39 Pd   -0.02292    0.07242    0.09001
 40 Pd   -0.05082   -0.02683   -0.03817
 41 Pd    0.00728    0.05225   -0.03380
 42 Pd    0.01548   -0.03527   -0.06464
 43 Pd    0.01398   -0.00012   -0.05118
 44 Pd   -0.00906   -0.01889    0.00528
 45 Pd   -0.02528    0.00933    0.03182
 46 Pd   -0.01819    0.00100    0.03985
 47 Pd    0.00896    0.00185    0.02287
 48 Au   -0.00875   -0.02715   -0.08670
 49 Pd    0.01213    0.00165    0.02702
 50 Pd    0.00389   -0.00486    0.03971
 51 Pd   -0.00159   -0.00110   -0.03739
 52 Pd    0.04966    0.01757    0.04747
 53 Pd   -0.01125   -0.03201    0.05494
 54 Pd   -0.01669   -0.01880    0.06263
 55 Pd   -0.03132   -0.01815   -0.02450
 56 Au   -0.03408    0.00686   -0.00344
 57 Pd   -0.03546    0.03096    0.05700
 58 Pd    0.00654    0.01548   -0.03481
 59 Au    0.00582   -0.01600   -0.03111
 60 Pd    0.00232    0.00300   -0.00909
 61 Pd    0.01889    0.00010   -0.01569
 62 Pd   -0.00647   -0.00239   -0.00772
 63 Pd   -0.00758    0.00768   -0.00216

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.686967   -0.024231    9.913637    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127827    2.480344    9.993463    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.564567   -0.002435    9.903253    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.972029    2.462073    9.968746    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.398358    3.295310   12.294310    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952229    0.782547   12.311933    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.521975    3.278079   12.312218    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.100827    0.803326   12.318051    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.516668    1.633428   14.643808    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.943140    4.125533   14.645368    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.384714    1.634696   14.647909    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.819398    4.118521   14.643930    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.258068    4.901450   16.935778    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.845128    2.455831   16.961727    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.380831    4.918693   17.045777    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.916947    2.461333   17.067553    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542516    4.932413    9.992640    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.939426    7.349698   10.015011    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.354072    4.940395    9.987992    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.791842    7.358880   10.013113    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212665    8.184034   12.317620    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.808052    5.759484   12.329143    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378519    8.186890   12.309476    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952015    5.772281   12.315836    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.382838    6.545231   14.633046    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806326    9.007507   14.612529    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.203537    6.550266   14.625591    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.615534    8.999559   14.621629    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.391567   -0.041515   17.074679    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633630    7.351973   16.954886    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.522678   -0.003508   16.942942    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.805792    7.393063   17.041755    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.400915    0.000225   10.008594    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.782476    2.430456    9.983264    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.843286   -0.027312   10.011867    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.280078    2.464022    9.910019    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.685233    3.282147   12.335491    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.280112    0.821293   12.318693    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.231119    3.275792   12.323806    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.820889    0.792186   12.309984    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.230359    1.652900   14.632255    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633566    4.085567   14.620314    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.705546    1.655188   14.624462    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111506    4.085155   14.644938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.497257    4.931463   16.944398    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.081270    2.459638   16.939322    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694155    4.900096   16.953333    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.287929    2.462576   16.927686    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.200427    4.931529    9.907877    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.663626    7.373499   10.029531    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.733062    4.940032   10.025829    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117031    7.371644   10.016483    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.541499    8.182660   12.303838    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119320    5.753752   12.318104    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.055543    8.190593   12.312678    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.630120    5.731401   12.314178    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.049419    6.546480   14.637006    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.477250    8.998224   14.612832    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.543028    6.541580   14.613195    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.965405    9.009108   14.634204    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704747    0.032587   16.943836    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.928829    7.377647   16.949730    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.877537    0.006936   16.951889    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.141158    7.355671   16.954323    ( 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 18:38:41  -186.533088  -2.54
iter:   2 18:42:11  -186.265224  -2.83  -2.44
iter:   3 18:45:41  -186.145367c -3.63  -2.70
iter:   4 18:49:14  -186.055228c -4.13  -2.73
iter:   5 18:52:52  -186.032037c -4.62  -2.96
iter:   6 18:56:29  -186.026606c -4.63  -3.20
iter:   7 19:00:02  -186.025279c -4.98  -3.36
iter:   8 19:03:35  -186.024391c -5.21  -3.47
iter:   9 19:07:10  -186.024642c -5.69  -3.55
iter:  10 19:10:47  -186.027794c -5.45  -3.59
iter:  11 19:14:22  -186.024337c -5.52  -3.42
iter:  12 19:17:55  -186.023512c -5.92  -3.68
iter:  13 19:21:27  -186.023533c -6.26  -3.87
iter:  14 19:25:00  -186.023364c -6.49  -3.93
iter:  15 19:28:32  -186.023562c -6.35  -4.01c
iter:  16 19:32:09  -186.023412c -6.45  -4.04c
iter:  17 19:35:44  -186.023286c -6.77  -4.02c
iter:  18 19:39:18  -186.023188c -6.92  -4.24c
iter:  19 19:42:52  -186.023210c -7.29  -4.35c
iter:  20 19:46:26  -186.023163c -7.29  -4.42c
iter:  21 19:50:02  -186.023191c -7.41c -4.48c

Converged after 21 iterations.

Dipole moment: (-28.766040, 2.433531, -0.004649) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -338.794127
Potential:      +61.152284
External:        +0.000000
XC:             +97.904091
Entropy (-ST):   -3.553319
Local:           -4.508780
--------------------------
Free energy:   -187.799851
Extrapolated:  -186.023191

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45657    1.41569
  0   478     -0.44922    1.38481
  0   479     -0.43154    1.30705
  0   480     -0.42041    1.25585

  1   477     -0.39275    1.12271
  1   478     -0.38157    1.06734
  1   479     -0.36868    1.00299
  1   480     -0.36228    0.97102


Fermi level: -0.36808

No gap

Forces in eV/Ang:
  0 Au    0.00648    0.01945   -0.07288
  1 Pd   -0.00989   -0.02109   -0.01361
  2 Au   -0.00654    0.01656   -0.04721
  3 Pd   -0.00140    0.00329    0.00640
  4 Au   -0.00134   -0.03629    0.03969
  5 Pd    0.00064    0.03267    0.00894
  6 Au    0.01225   -0.00726    0.02421
  7 Pd    0.05943    0.01022   -0.04485
  8 Pd   -0.00612   -0.01234   -0.02343
  9 Pd    0.02511   -0.01974    0.07449
 10 Au   -0.01930   -0.02331    0.03083
 11 Pd   -0.01618   -0.03119   -0.00578
 12 Pd   -0.05103    0.00456    0.02332
 13 Pd   -0.04001    0.00323    0.03280
 14 Au   -0.00812   -0.02379    0.04653
 15 Au    0.00508    0.01108    0.04648
 16 Pd   -0.01453   -0.03322    0.00532
 17 Pd    0.01354    0.03080   -0.04374
 18 Pd    0.01780   -0.02604    0.00160
 19 Pd    0.00841    0.01992   -0.03915
 20 Pd    0.00501    0.05110    0.02644
 21 Pd   -0.02048   -0.02076    0.01369
 22 Pd    0.00554   -0.02764    0.00107
 23 Pd    0.06786   -0.05912    0.05985
 24 Pd    0.01044   -0.01898    0.03062
 25 Pd    0.04331    0.00994   -0.01868
 26 Pd   -0.01305    0.03866   -0.00152
 27 Pd    0.00774    0.03758    0.02348
 28 Au   -0.00340    0.01389    0.03411
 29 Pd    0.00032    0.02326    0.03289
 30 Pd    0.02383    0.00093    0.00586
 31 Au   -0.00909   -0.01100    0.04820
 32 Pd   -0.01198    0.00790    0.00390
 33 Pd    0.00709    0.01401   -0.00414
 34 Pd    0.02653    0.02230   -0.02293
 35 Au    0.01639   -0.00800   -0.04320
 36 Pd    0.02882   -0.03439   -0.05613
 37 Pd   -0.00156    0.02630   -0.07060
 38 Pd   -0.03394   -0.00228   -0.05133
 39 Pd   -0.05025    0.05268    0.05992
 40 Pd   -0.01499    0.01778   -0.06898
 41 Pd   -0.04918   -0.01208   -0.05379
 42 Pd    0.02869   -0.03113   -0.08610
 43 Pd    0.02403   -0.01079   -0.04033
 44 Pd    0.03590   -0.03260    0.00179
 45 Pd    0.04480    0.00477    0.01518
 46 Pd    0.01330    0.02117    0.03041
 47 Pd   -0.02640   -0.00651    0.00310
 48 Au    0.01109   -0.00251   -0.04389
 49 Pd   -0.02055   -0.00458   -0.02272
 50 Pd   -0.02078   -0.02908   -0.00888
 51 Pd    0.00549    0.00336   -0.01026
 52 Pd   -0.01800    0.03632    0.03122
 53 Pd    0.00902   -0.03997    0.01563
 54 Pd    0.01062    0.02514    0.04991
 55 Pd   -0.04465    0.00521    0.00511
 56 Au   -0.00924    0.00053   -0.00153
 57 Pd   -0.02004    0.03793    0.06882
 58 Pd    0.01093    0.00047    0.02069
 59 Au   -0.02972    0.01915   -0.03971
 60 Pd   -0.00118   -0.02908    0.00098
 61 Pd    0.01770   -0.01243    0.00588
 62 Pd   -0.01292   -0.01345   -0.00841
 63 Pd   -0.02187    0.02111   -0.00523

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.686337   -0.023799    9.891251    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126569    2.478742    9.992288    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.564917   -0.000268    9.881422    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.973365    2.463497    9.965820    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.397948    3.292467   12.298762    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.949883    0.785224   12.309781    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.526213    3.276430   12.314217    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.104268    0.800286   12.301643    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.519273    1.634198   14.644946    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948535    4.121639   14.660957    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.378314    1.632848   14.664277    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.814899    4.117338   14.648476    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.258086    4.901838   16.935868    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.843366    2.454649   16.966333    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.380677    4.915861   17.066657    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.915125    2.461551   17.089778    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541820    4.930454    9.992092    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.937594    7.351036   10.010279    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.352821    4.941125    9.986221    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793211    7.361348   10.010937    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212757    8.191758   12.314588    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.809376    5.757539   12.328036    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378487    8.187579   12.305352    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959820    5.766505   12.323463    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.387158    6.542169   14.646643    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.809928    9.004405   14.610837    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.199505    6.556251   14.629858    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.618841    9.004284   14.629158    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.392051   -0.042714   17.097010    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.634101    7.351108   16.958568    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.525321   -0.003247   16.941480    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.803187    7.393131   17.061602    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.402440    0.001371   10.009327    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.783682    2.429420    9.979860    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.846102   -0.028621   10.009934    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.281302    2.464549    9.890934    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.684686    3.277698   12.325879    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282576    0.824863   12.302427    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.229577    3.277178   12.308320    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.817405    0.797866   12.319092    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.229019    1.654948   14.623064    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.629190    4.085713   14.610951    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.708432    1.651325   14.610702    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112661    4.083745   14.640087    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.495136    4.929162   16.944121    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.079798    2.461011   16.941063    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694027    4.900880   16.958295    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.286188    2.462204   16.925103    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.199804    4.930705    9.888275    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.665447    7.373413   10.032683    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.734017    4.939160   10.030642    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117231    7.372190   10.015990    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.541546    8.186881   12.307768    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.120002    5.750427   12.323038    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.056934    8.192540   12.321022    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.621801    5.729895   12.311539    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.047225    6.545491   14.638457    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472898    9.002422   14.622894    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.543652    6.541539   14.611788    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.964504    9.010950   14.629124    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704762    0.033314   16.941042    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.928876    7.376662   16.948620    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.877480    0.006337   16.949837    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.140753    7.355813   16.953142    ( 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 19:55:11  -186.343359  -2.70
iter:   2 19:58:43  -186.177317  -3.14  -2.56
iter:   3 20:02:14  -186.238338c -3.74  -2.80
iter:   4 20:05:45  -186.066234c -4.09  -2.64
iter:   5 20:09:16  -186.047332c -4.73  -3.03
iter:   6 20:12:46  -186.043222c -4.70  -3.28
iter:   7 20:16:18  -186.042066c -5.03  -3.43
iter:   8 20:19:50  -186.041436c -5.60  -3.54
iter:   9 20:23:24  -186.041823c -5.83  -3.60
iter:  10 20:26:55  -186.045349c -5.56  -3.60
iter:  11 20:30:25  -186.040720c -5.62  -3.45
iter:  12 20:33:56  -186.040532c -6.06  -3.82
iter:  13 20:37:29  -186.040567c -6.54  -3.93
iter:  14 20:41:09  -186.040426c -6.59  -3.98
iter:  15 20:44:46  -186.040538c -6.39  -4.07c
iter:  16 20:48:20  -186.040749c -6.48  -4.09c
iter:  17 20:51:52  -186.040344c -6.90  -4.04c
iter:  18 20:55:21  -186.040325c -7.22  -4.34c
iter:  19 20:58:47  -186.040339c -7.35  -4.43c
iter:  20 21:02:17  -186.040288c -7.32  -4.50c
iter:  21 21:05:45  -186.040296c -7.59c -4.59c

Converged after 21 iterations.

Dipole moment: (-27.975575, 2.657750, -0.005359) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -342.909955
Potential:      +64.535692
External:        +0.000000
XC:             +98.631108
Entropy (-ST):   -3.545002
Local:           -4.524640
--------------------------
Free energy:   -187.812797
Extrapolated:  -186.040296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45845    1.41259
  0   478     -0.45246    1.38742
  0   479     -0.43451    1.30864
  0   480     -0.42145    1.24844

  1   477     -0.39433    1.11762
  1   478     -0.38420    1.06739
  1   479     -0.37159    1.00444
  1   480     -0.36399    0.96644


Fermi level: -0.37070

No gap

Forces in eV/Ang:
  0 Au    0.01590    0.00652   -0.03306
  1 Pd    0.00856   -0.01520   -0.03264
  2 Au    0.01120    0.00697    0.00065
  3 Pd   -0.00414   -0.00132    0.01648
  4 Au    0.00827   -0.03528    0.03377
  5 Pd    0.01564    0.01174    0.01314
  6 Au   -0.00517    0.00504    0.01965
  7 Pd    0.05520    0.00950   -0.00722
  8 Pd   -0.03350   -0.01652   -0.01876
  9 Pd    0.00423   -0.00718    0.04563
 10 Au    0.00309   -0.01055   -0.00217
 11 Pd    0.01073   -0.03182   -0.01581
 12 Pd   -0.05924    0.00166    0.01355
 13 Pd   -0.02795    0.00232    0.03182
 14 Au   -0.00362   -0.01134    0.01741
 15 Au    0.00098   -0.00047    0.01622
 16 Pd   -0.00735   -0.02149    0.03405
 17 Pd    0.02180    0.01420   -0.00247
 18 Pd    0.02710   -0.03117    0.02411
 19 Pd    0.00714    0.00976   -0.03430
 20 Pd    0.01701    0.02235    0.03352
 21 Pd   -0.02157   -0.00103    0.01850
 22 Pd    0.00399   -0.03716    0.00508
 23 Pd    0.03929   -0.01794    0.03307
 24 Pd   -0.00647    0.00179   -0.00508
 25 Pd    0.02309    0.03088   -0.01389
 26 Pd    0.00454    0.01976   -0.00935
 27 Pd   -0.00792    0.01307    0.00117
 28 Au   -0.00625    0.01875    0.00647
 29 Pd   -0.00957    0.03171    0.03039
 30 Pd    0.00638   -0.00367    0.01981
 31 Au    0.00827   -0.00536   -0.00067
 32 Pd   -0.01606    0.00124    0.02800
 33 Pd   -0.00068    0.01582    0.00513
 34 Pd   -0.00064    0.03784   -0.00923
 35 Au    0.00829   -0.00624   -0.02616
 36 Pd    0.03248   -0.01805   -0.03332
 37 Pd   -0.00985    0.00684   -0.04181
 38 Pd   -0.03304   -0.00382   -0.02169
 39 Pd   -0.04473    0.02207    0.01693
 40 Pd   -0.00547    0.02705   -0.03962
 41 Pd   -0.03368   -0.01980   -0.02263
 42 Pd    0.02445   -0.01488   -0.04278
 43 Pd   -0.00069   -0.01512   -0.00926
 44 Pd    0.04353   -0.02090    0.00951
 45 Pd    0.04419   -0.00592   -0.02026
 46 Pd    0.00866    0.01064   -0.01473
 47 Pd   -0.01923   -0.00635   -0.04329
 48 Au    0.01045    0.01322    0.00072
 49 Pd   -0.03032    0.00517   -0.02008
 50 Pd   -0.03033   -0.02202   -0.02800
 51 Pd    0.00801   -0.00129    0.02747
 52 Pd   -0.02882    0.00895    0.00470
 53 Pd    0.01090   -0.01638   -0.01410
 54 Pd    0.00703    0.01906    0.02123
 55 Pd   -0.01679    0.03104    0.01292
 56 Au   -0.01862   -0.01058   -0.00247
 57 Pd   -0.00316    0.02409    0.05158
 58 Pd    0.01734   -0.00059    0.03718
 59 Au   -0.01319    0.01525   -0.03440
 60 Pd    0.00135   -0.03145   -0.02264
 61 Pd    0.01418   -0.01258    0.00690
 62 Pd   -0.01066   -0.00627   -0.01170
 63 Pd   -0.02010    0.01760    0.00185

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.688180   -0.023177    9.876435    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127386    2.476078    9.987599    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.566673    0.001367    9.870616    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.973502    2.464028    9.966424    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.398490    3.286952   12.305154    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950576    0.787765   12.309662    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.528217    3.276363   12.317194    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.111668    0.799154   12.291117    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.517221    1.633267   14.644290    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951972    4.118173   14.674309    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.375071    1.631534   14.673854    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.813566    4.113160   14.649654    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.251556    4.902420   16.936786    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.839267    2.453924   16.972106    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.380459    4.913501   17.079526    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.914613    2.460830   17.102951    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541096    4.927530    9.996594    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.939053    7.352693   10.008872    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.355342    4.938104    9.988676    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794865    7.363683   10.006437    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215109    8.197706   12.315509    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.808212    5.756632   12.328732    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378632    8.184509   12.303112    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967232    5.762453   12.330225    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.388597    6.541591   14.654142    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.812940    9.006092   14.609278    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.198326    6.561221   14.632007    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.620113    9.007560   14.633773    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.391358   -0.040702   17.109442    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633006    7.354156   16.963584    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.527114   -0.003578   16.943145    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.802813    7.392590   17.070978    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.401374    0.001888   10.013574    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.784367    2.430766    9.978754    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.846936   -0.024742   10.008304    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.282463    2.464370    9.877748    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.687681    3.273788   12.316890    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283169    0.826754   12.288530    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.225282    3.277824   12.296607    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.810785    0.802672   12.324731    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.227751    1.658968   14.614821    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.624137    4.083956   14.604421    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.712296    1.647816   14.599870    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112079    4.081395   14.637412    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.498744    4.926036   16.945378    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.083313    2.460787   16.938627    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694527    4.902021   16.957748    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283653    2.461279   16.917061    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.200517    4.931799    9.878829    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.662894    7.374396   10.032831    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.730803    4.936506   10.030030    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118317    7.372191   10.019978    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.538463    8.189197   12.309710    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121578    5.747610   12.323599    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.058225    8.195182   12.327303    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.616084    5.733127   12.311212    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.043437    6.543298   14.639183    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470317    9.006991   14.634158    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545926    6.541685   14.615411    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.963657    9.013356   14.622750    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704997    0.030265   16.935649    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.930617    7.374728   16.948440    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.876371    0.005668   16.947065    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.138380    7.357577   16.952790    ( 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 21:10:48  -186.292008  -2.85
iter:   2 21:14:14  -186.343314  -3.18  -2.62
iter:   3 21:17:41  -186.431976c -3.44  -2.60
iter:   4 21:21:08  -186.058481c -4.05  -2.52
iter:   5 21:24:37  -186.054097c -4.75  -3.23
iter:   6 21:28:05  -186.051080c -4.97  -3.34
iter:   7 21:31:32  -186.049697c -5.05  -3.45
iter:   8 21:34:57  -186.049426c -5.58  -3.60
iter:   9 21:38:24  -186.049507c -5.88  -3.67
iter:  10 21:41:44  -186.051947c -5.69  -3.74
iter:  11 21:45:07  -186.048976c -5.64  -3.50
iter:  12 21:48:34  -186.048969c -6.41  -3.99
iter:  13 21:52:04  -186.048871c -6.68  -4.05c
iter:  14 21:55:34  -186.048804c -6.77  -4.09c
iter:  15 21:59:04  -186.048787c -6.78  -4.20c
iter:  16 22:02:31  -186.048763c -6.78  -4.29c
iter:  17 22:05:57  -186.048675c -7.04  -4.14c
iter:  18 22:09:27  -186.048675c -7.22  -4.49c
iter:  19 22:12:57  -186.048645c -7.62c -4.61c

Converged after 19 iterations.

Dipole moment: (-27.563702, 2.773903, -0.005162) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -345.026703
Potential:      +66.278093
External:        +0.000000
XC:             +98.993356
Entropy (-ST):   -3.540514
Local:           -4.523134
--------------------------
Free energy:   -187.818902
Extrapolated:  -186.048645

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45944    1.41094
  0   478     -0.45478    1.39137
  0   479     -0.43720    1.31450
  0   480     -0.42242    1.24642

  1   477     -0.39569    1.11741
  1   478     -0.38499    1.06439
  1   479     -0.37262    1.00264
  1   480     -0.36489    0.96397


Fermi level: -0.37209

No gap

Forces in eV/Ang:
  0 Au    0.01244   -0.00821    0.00310
  1 Pd    0.01924   -0.00001   -0.03131
  2 Au    0.01549   -0.00425    0.02098
  3 Pd    0.00045    0.00305    0.02123
  4 Au   -0.00987    0.00029    0.01400
  5 Pd    0.01045   -0.00297    0.02075
  6 Au   -0.00098    0.01209    0.01390
  7 Pd    0.01421   -0.00302    0.00661
  8 Pd   -0.01410   -0.00958   -0.00762
  9 Pd   -0.01279    0.00486    0.00178
 10 Au    0.00322   -0.00560   -0.00372
 11 Pd    0.01897    0.00127   -0.00901
 12 Pd   -0.02617   -0.00190   -0.00260
 13 Pd   -0.00147    0.00018    0.01839
 14 Au    0.00455    0.00242   -0.00360
 15 Au   -0.00359   -0.01110   -0.00125
 16 Pd    0.00498    0.00145    0.03558
 17 Pd    0.01484   -0.00431    0.02477
 18 Pd    0.01735   -0.01879    0.03611
 19 Pd    0.00273   -0.00083   -0.01052
 20 Pd    0.00606   -0.00895    0.01723
 21 Pd   -0.00729    0.01267    0.01734
 22 Pd    0.00911   -0.00986   -0.00157
 23 Pd   -0.00305    0.00524    0.01494
 24 Pd   -0.00317    0.00605   -0.02142
 25 Pd   -0.00167    0.01759   -0.01271
 26 Pd   -0.00165   -0.00674   -0.00716
 27 Pd   -0.00789   -0.00380   -0.00401
 28 Au   -0.00643    0.01041   -0.00259
 29 Pd   -0.00721    0.01519    0.01597
 30 Pd   -0.00956   -0.00229    0.02125
 31 Au    0.01013   -0.00083   -0.02775
 32 Pd   -0.00499   -0.00723    0.02443
 33 Pd   -0.01109    0.01243    0.00258
 34 Pd   -0.01681    0.01987    0.00118
 35 Au    0.00295    0.00071   -0.01156
 36 Pd    0.00028    0.00642   -0.01105
 37 Pd   -0.00606   -0.00727   -0.00829
 38 Pd    0.01027    0.00266    0.00204
 39 Pd   -0.00258   -0.02323   -0.00785
 40 Pd    0.00645    0.00515   -0.01683
 41 Pd   -0.00597   -0.01196   -0.01560
 42 Pd   -0.00574    0.00340   -0.01863
 43 Pd   -0.01219    0.00618    0.00567
 44 Pd    0.01503   -0.00037    0.01508
 45 Pd    0.01077   -0.01109   -0.02856
 46 Pd   -0.00534   -0.00588   -0.03376
 47 Pd   -0.00037   -0.00289   -0.05543
 48 Au    0.00739    0.01799    0.02377
 49 Pd   -0.01296    0.00766   -0.00987
 50 Pd   -0.02037    0.00031   -0.02540
 51 Pd    0.00190   -0.00377    0.03291
 52 Pd   -0.02116   -0.00625   -0.00255
 53 Pd   -0.00100    0.00691   -0.00554
 54 Pd    0.00675   -0.00179    0.00528
 55 Pd    0.01440    0.01589    0.00395
 56 Au    0.00803   -0.00390   -0.00528
 57 Pd    0.00851   -0.00505    0.00650
 58 Pd   -0.00596   -0.00397    0.02060
 59 Au   -0.01018    0.01069   -0.02347
 60 Pd   -0.00355   -0.01473   -0.02837
 61 Pd    0.00488    0.00327    0.00380
 62 Pd    0.00561    0.00279   -0.01081
 63 Pd   -0.01065   -0.00099    0.00609

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.690061   -0.023608    9.874757    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129604    2.475225    9.983234    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.568436    0.001270    9.871880    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.973422    2.464437    9.969325    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.397322    3.285559   12.308614    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951951    0.788590   12.312240    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.528567    3.277590   12.319646    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.115032    0.798904   12.289583    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.515660    1.632092   14.642998    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951498    4.117597   14.677171    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.374714    1.630614   14.675061    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.814947    4.112139   14.648661    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.246758    4.902526   16.936943    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.837548    2.453827   16.975292    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.380815    4.913136   17.080576    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.914647    2.459522   17.104134    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541461    4.926843   10.001512    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.941287    7.352951   10.011034    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.358162    4.935004    9.993386    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795590    7.364280   10.004098    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.216276    8.198060   12.317610    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.806972    5.757400   12.330716    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.379633    8.182950   12.302572    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.968572    5.761596   12.333637    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.388467    6.542141   14.653315    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.813287    9.008397   14.607745    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.198036    6.561545   14.631787    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.619841    9.007991   14.634542    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.390344   -0.038657   17.110181    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632030    7.356729   16.966389    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.526650   -0.003863   16.946022    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.803676    7.392112   17.068694    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.400227    0.001166   10.016909    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.783415    2.432908    9.978982    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.845705   -0.021411   10.007781    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283169    2.464278    9.874823    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.688638    3.273627   12.313391    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282732    0.826288   12.284603    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.225327    3.278290   12.294268    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.808788    0.801582   12.325538    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.227805    1.659995   14.610958    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.622375    4.082541   14.601225    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.712417    1.647163   14.595273    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.110892    4.081829   14.637042    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.501772    4.925033   16.947484    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.085764    2.459466   16.935225    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694046    4.901789   16.953984    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283053    2.460711   16.909651    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.201704    4.933812    9.880670    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.660544    7.375416   10.031278    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.727425    4.935662   10.026696    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118773    7.371753   10.024065    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.535577    8.189201   12.310280    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121700    5.747379   12.323364    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.059168    8.195430   12.329525    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.616618    5.735497   12.311626    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.043660    6.542642   14.638554    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470622    9.007582   14.637487    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545625    6.541423   14.618611    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.962021    9.015047   14.618562    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704583    0.027497   16.931535    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.931991    7.374706   16.948866    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.876621    0.005721   16.945275    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.136340    7.358091   16.953404    ( 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 22:18:02  -186.096262  -3.56
iter:   2 22:21:32  -186.188592  -3.76  -3.01
iter:   3 22:24:54  -186.116679c -4.04  -2.75
iter:   4 22:28:10  -186.052817c -4.75  -2.91
iter:   5 22:31:32  -186.052159c -5.53  -3.62
iter:   6 22:34:56  -186.051879c -5.75  -3.73
iter:   7 22:38:21  -186.051752c -5.92  -3.86
iter:   8 22:41:44  -186.051699c -6.15  -3.99
iter:   9 22:45:09  -186.051675c -6.49  -4.12c
iter:  10 22:48:44  -186.051671c -6.58  -4.23c
iter:  11 22:52:19  -186.051845c -6.75  -4.27c
iter:  12 22:55:55  -186.051636c -6.97  -4.20c
iter:  13 22:59:29  -186.051654c -7.33  -4.47c
iter:  14 23:03:02  -186.051620c -7.44c -4.59c

Converged after 14 iterations.

Dipole moment: (-27.697451, 2.784697, -0.005434) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -344.613974
Potential:      +65.923855
External:        +0.000000
XC:             +98.923019
Entropy (-ST):   -3.540025
Local:           -4.514508
--------------------------
Free energy:   -187.821633
Extrapolated:  -186.051620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45955    1.41147
  0   478     -0.45503    1.39253
  0   479     -0.43822    1.31918
  0   480     -0.42264    1.24757

  1   477     -0.39601    1.11913
  1   478     -0.38459    1.06249
  1   479     -0.37228    1.00103
  1   480     -0.36493    0.96432


Fermi level: -0.37207

No gap

Forces in eV/Ang:
  0 Au    0.00288   -0.00446    0.00761
  1 Pd    0.01190    0.00769   -0.00385
  2 Au    0.00748   -0.00251    0.01690
  3 Pd   -0.00043    0.00068    0.01867
  4 Au    0.00643    0.00517    0.00758
  5 Pd    0.00016   -0.00842    0.01476
  6 Au   -0.01499   -0.00206   -0.00089
  7 Pd   -0.01557    0.00718    0.00573
  8 Pd    0.00304   -0.00095    0.00445
  9 Pd   -0.01116    0.00668   -0.00976
 10 Au    0.00860    0.00509    0.00639
 11 Pd    0.00579    0.00527   -0.00231
 12 Pd    0.01115   -0.00313   -0.00683
 13 Pd    0.00915   -0.00082   -0.00600
 14 Au    0.00114    0.00190   -0.00366
 15 Au   -0.00169   -0.00366   -0.00142
 16 Pd    0.00727    0.01186    0.01980
 17 Pd    0.00101   -0.00838    0.02427
 18 Pd    0.00475    0.00241    0.02288
 19 Pd   -0.00091   -0.00598    0.00430
 20 Pd    0.00042   -0.02015    0.00125
 21 Pd    0.00881    0.00793    0.00643
 22 Pd    0.00620    0.01020   -0.00148
 23 Pd   -0.02366    0.01958   -0.00018
 24 Pd   -0.00857    0.00674   -0.01241
 25 Pd   -0.00906    0.00091   -0.00469
 26 Pd    0.01012   -0.01253   -0.00129
 27 Pd   -0.00544   -0.01473    0.00268
 28 Au   -0.00017   -0.00000    0.00012
 29 Pd    0.00220   -0.00557   -0.00469
 30 Pd   -0.01145   -0.00025    0.00954
 31 Au    0.00295    0.00042   -0.02102
 32 Pd    0.00239   -0.00324    0.01267
 33 Pd   -0.00603    0.00721    0.00913
 34 Pd   -0.00540   -0.00232    0.00286
 35 Au    0.00044    0.00017   -0.00773
 36 Pd   -0.00387    0.00927   -0.00794
 37 Pd    0.00311   -0.00287    0.00142
 38 Pd    0.01202   -0.00189    0.00794
 39 Pd    0.01827   -0.01285   -0.01741
 40 Pd   -0.00806   -0.00467    0.00428
 41 Pd    0.01087    0.00996   -0.00440
 42 Pd   -0.00838    0.01306   -0.00285
 43 Pd   -0.00600    0.00460    0.01279
 44 Pd   -0.00711    0.00204    0.01111
 45 Pd   -0.01212   -0.00441   -0.01967
 46 Pd   -0.01385   -0.01203   -0.02489
 47 Pd    0.00877    0.00321   -0.03084
 48 Au   -0.00025    0.00614    0.01859
 49 Pd    0.00490    0.00477    0.00150
 50 Pd    0.00269    0.00753   -0.00822
 51 Pd    0.00042   -0.00441    0.01502
 52 Pd    0.00581   -0.01182   -0.01022
 53 Pd   -0.00946    0.00221   -0.00680
 54 Pd   -0.01047   -0.00707   -0.00729
 55 Pd    0.02024   -0.00113   -0.00454
 56 Au   -0.00379    0.00645    0.01170
 57 Pd    0.00191   -0.01266   -0.00903
 58 Pd   -0.00383   -0.00305    0.01112
 59 Au    0.00054   -0.00842   -0.00265
 60 Pd   -0.00359    0.00183   -0.01953
 61 Pd    0.00032    0.00948   -0.00558
 62 Pd    0.00459    0.00617   -0.00566
 63 Pd   -0.00429   -0.00553    0.00704

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    73.847    73.846   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    381.663   381.663   1.1% |
Hamiltonian:                                39.338     0.138   0.0% |
 Atomic:                                     6.455     3.626   0.0% |
  XC Correction:                             2.829     2.829   0.0% |
 Calculate atomic Hamiltonians:             24.501    24.501   0.1% |
 Communicate:                                0.035     0.035   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.097     0.097   0.0% |
 XC 3D grid:                                 8.110     8.110   0.0% |
LCAO initialization:                       251.208     0.427   0.0% |
 LCAO eigensolver:                          11.494     0.003   0.0% |
  Calculate projections:                     0.191     0.191   0.0% |
  DenseAtomicCorrection:                     0.171     0.171   0.0% |
  Distribute overlap matrix:                 0.188     0.188   0.0% |
  Orbital Layouts:                           1.598     1.598   0.0% |
  Potential matrix:                          9.258     9.258   0.0% |
  Sum over cells:                            0.085     0.085   0.0% |
 LCAO to grid:                             236.249   236.249   0.7% |
 Set positions (LCAO WFS):                   3.038     0.856   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.526     1.526   0.0% |
  ST tci:                                    0.532     0.532   0.0% |
  mktci:                                     0.121     0.121   0.0% |
PWDescriptor:                                0.733     0.733   0.0% |
Redistribute:                                0.054     0.054   0.0% |
SCF-cycle:                               33028.727  2221.698   6.6% |--|
 Davidson:                               28011.026  6614.602  19.5% |-------|
  Apply H:                                1889.870  1865.641   5.5% |-|
   HMM T:                                   24.230    24.230   0.1% |
  Subspace diag:                          4328.849     0.041   0.0% |
   calc_h_matrix:                         2713.200   899.827   2.7% ||
    Apply H:                              1813.373  1788.839   5.3% |-|
     HMM T:                                 24.534    24.534   0.1% |
   diagonalize:                            101.749   101.749   0.3% |
   rotate_psi:                            1513.859  1513.859   4.5% |-|
  calc. matrices:                         9651.729  6031.150  17.8% |------|
   Apply H:                               3620.578  3572.251  10.5% |---|
    HMM T:                                  48.327    48.327   0.1% |
  diagonalize:                            2313.711  2313.711   6.8% |--|
  rotate_psi:                             3212.265  3212.265   9.5% |---|
 Density:                                 1764.234     0.008   0.0% |
  Atomic density matrices:                   4.138     4.138   0.0% |
  Mix:                                     601.731   601.731   1.8% ||
  Multipole moments:                         0.247     0.247   0.0% |
  Pseudo density:                         1158.109  1158.102   3.4% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              910.590     3.239   0.0% |
  Atomic:                                  183.013   120.816   0.4% |
   XC Correction:                           62.196    62.196   0.2% |
  Calculate atomic Hamiltonians:           537.742   537.742   1.6% ||
  Communicate:                               0.926     0.926   0.0% |
  Poisson:                                   2.268     2.268   0.0% |
  XC 3D grid:                              183.402   183.402   0.5% |
 Orthonormalize:                           121.179     0.003   0.0% |
  calc_s_matrix:                            19.626    19.626   0.1% |
  inverse-cholesky:                          2.004     2.004   0.0% |
  projections:                              67.447    67.447   0.2% |
  rotate_psi_s:                             32.100    32.100   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                     139.146   139.146   0.4% |
-------------------------------------------------------------------
Total:                                             33914.719 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 23:03:58 2023
