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

User:   lacmarco@node032.cluster
Date:   Mon Mar 27 15:56:02 2023
Arch:   x86_64
Pid:    93281
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: 252.98 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     Pd     Au               
                 Pd     Pd    PPd    PPd    Au     Au       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Pd     Pd    PPd    PAu    Pd     Pd                 
                          Au     Au     Pd     Au           
               Pd    PPd    PPd    PAu    Pd                
                                                            
                Pd    PPd    PPd    PAu    Au               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Au     Au     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     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 Au     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 Au    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 Au    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 Pd    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 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     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 Au    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 Au    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 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au    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 Au     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 Au    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 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au    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 Pd     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 16:03:14  -239.584207
iter:   2 16:05:46  -223.113415  -1.31  -1.20
iter:   3 16:08:24  -231.210119  -1.33  -1.27
iter:   4 16:11:07  -217.621014  -1.05  -1.27
iter:   5 16:13:51  -203.388842  -0.79  -1.38
iter:   6 16:16:32  -192.888642  -1.86  -1.72
iter:   7 16:19:16  -188.192396  -1.88  -1.80
iter:   8 16:21:59  -187.119603  -2.52  -1.83
iter:   9 16:24:41  -188.285974  -2.16  -1.91
iter:  10 16:27:28  -185.588086  -2.40  -1.97
iter:  11 16:30:09  -185.294897  -2.96  -2.12
iter:  12 16:32:49  -185.144859c -3.10  -2.16
iter:  13 16:35:32  -184.943400c -2.99  -2.22
iter:  14 16:38:15  -184.881038c -3.12  -2.29
iter:  15 16:40:56  -185.031025c -3.36  -2.37
iter:  16 16:43:38  -184.924024c -3.61  -2.35
iter:  17 16:46:19  -184.808439c -3.60  -2.41
iter:  18 16:49:05  -184.789367c -3.99  -2.57
iter:  19 16:51:48  -184.779881c -3.88  -2.64
iter:  20 16:54:32  -184.770160c -4.03  -2.75
iter:  21 16:57:12  -184.791768c -4.34  -2.86
iter:  22 16:59:55  -184.777832c -4.48  -2.85
iter:  23 17:02:35  -184.755506c -4.51  -2.90
iter:  24 17:05:18  -184.751378c -4.63  -3.15
iter:  25 17:08:03  -184.749340c -5.00  -3.32
iter:  26 17:10:46  -184.748053c -5.25  -3.42
iter:  27 17:13:30  -184.748854c -5.39  -3.52
iter:  28 17:16:13  -184.750491c -5.44  -3.53
iter:  29 17:18:58  -184.746985c -5.61  -3.40
iter:  30 17:21:45  -184.746739c -6.03  -3.75
iter:  31 17:24:29  -184.746732c -6.47  -3.81
iter:  32 17:27:13  -184.746603c -6.14  -3.86
iter:  33 17:29:56  -184.746710c -6.38  -3.95
iter:  34 17:32:41  -184.746643c -6.50  -4.01c
iter:  35 17:35:26  -184.746607c -6.83  -3.91
iter:  36 17:38:08  -184.746516c -6.98  -4.11c
iter:  37 17:40:52  -184.746539c -6.95  -4.20c
iter:  38 17:43:39  -184.746482c -7.02  -4.29c
iter:  39 17:46:24  -184.746521c -7.57c -4.38c

Converged after 39 iterations.

Dipole moment: (-26.261045, 2.981696, 0.011958) |e|*Ang

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

Kinetic:       -296.315735
Potential:      +24.933576
External:        +0.000000
XC:             +92.918037
Entropy (-ST):   -3.553882
Local:           -4.505458
--------------------------
Free energy:   -186.523462
Extrapolated:  -184.746521

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44487    1.43933
  0   478     -0.43736    1.40854
  0   479     -0.41514    1.31196
  0   480     -0.40528    1.26682

  1   477     -0.38139    1.15279
  1   478     -0.37127    1.10300
  1   479     -0.34715    0.98281
  1   480     -0.33790    0.93664


Fermi level: -0.35059

No gap

Forces in eV/Ang:
  0 Au    0.22188    0.15413   -0.64415
  1 Pd    0.06057    0.11775    0.11105
  2 Pd    0.06325    0.13714    0.04116
  3 Pd   -0.14322    0.00797    0.09738
  4 Pd   -0.31218    0.07488    0.19790
  5 Pd   -0.13801    0.27060   -0.06538
  6 Pd    0.00552    0.00658    0.08517
  7 Pd    0.18257    0.24240    0.23705
  8 Pd   -0.12137    0.17055   -0.08453
  9 Pd   -0.00837   -0.00022   -0.05136
 10 Pd   -0.20087    0.44348   -0.17209
 11 Pd   -0.16859    0.19796    0.08200
 12 Pd   -0.05346   -0.09499   -0.07288
 13 Pd   -0.02526    0.17905    0.06496
 14 Pd   -0.00962   -0.01396   -0.09768
 15 Pd   -0.07094    0.13757   -0.06229
 16 Pd   -0.00378   -0.01929    0.11349
 17 Pd    0.00277   -0.32002   -0.19995
 18 Pd   -0.07507    0.11736    0.07286
 19 Pd    0.00244   -0.18146   -0.07496
 20 Pd   -0.18020   -0.00191    0.07600
 21 Pd   -0.01804    0.01732    0.10176
 22 Au    0.25771   -0.20543    0.24053
 23 Pd    0.00584   -0.31532    0.08266
 24 Pd    0.01255   -0.09743    0.10269
 25 Pd   -0.12055    0.07225    0.09088
 26 Pd   -0.19705   -0.23373   -0.18905
 27 Au   -0.53357    0.17351   -0.26238
 28 Au    0.07333    0.31042    0.85232
 29 Au   -0.11397   -0.32616    0.65740
 30 Pd   -0.27114    0.17318    0.08969
 31 Pd   -0.17221   -0.00458   -0.07999
 32 Pd   -0.15539    0.08900   -0.11905
 33 Au   -0.21879    0.10113   -0.61529
 34 Au   -0.09143   -0.03139   -0.69168
 35 Pd    0.22991    0.18965   -0.10186
 36 Pd    0.20715    0.03104    0.09824
 37 Pd    0.22446    0.24794    0.22903
 38 Au    0.15437    0.25567    0.04683
 39 Pd   -0.27685    0.16944    0.04956
 40 Au    0.14291    0.10820    0.19393
 41 Pd    0.15859    0.15276    0.09439
 42 Pd    0.19492    0.01940   -0.02407
 43 Pd   -0.00570    0.00320   -0.07652
 44 Pd   -0.01254   -0.01526   -0.12053
 45 Pd    0.00791   -0.00968   -0.12929
 46 Pd    0.07532   -0.12047   -0.07324
 47 Pd    0.07326    0.04872    0.01501
 48 Pd   -0.00493    0.10313   -0.05381
 49 Au   -0.12717   -0.06423   -0.59761
 50 Pd    0.10178   -0.13135    0.08114
 51 Pd    0.07260   -0.21716   -0.20669
 52 Au    0.10946   -0.29211    0.00846
 53 Pd    0.03160   -0.34224    0.06433
 54 Au   -0.11163   -0.05778   -0.15200
 55 Pd   -0.01732   -0.14973    0.22126
 56 Pd    0.10675   -0.50262   -0.06385
 57 Au    0.32280   -0.13840    0.17343
 58 Pd    0.08533   -0.26802    0.11794
 59 Pd    0.25972   -0.07371    0.26078
 60 Pd    0.04649   -0.00842   -0.09938
 61 Pd    0.02050   -0.01321   -0.10350
 62 Pd    0.20332   -0.04690    0.17924
 63 Pd    0.22926   -0.22683    0.10643

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.724460    0.015413    9.935585    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127093    2.469147   10.011105    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.546126    0.013714   10.004116    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.944243    2.458169   10.009738    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.346112    3.283984   12.336623    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.944764    0.846184   12.310295    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540353    3.277154   12.325349    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.139293    0.843365   12.340537    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527664    1.655303   14.625213    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957728    4.095598   14.628529    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.357242    1.682596   14.616456    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.779235    4.115416   14.641865    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.209512    4.905245   16.943210    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793568    2.475277   16.956994    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.376367    4.913348   16.940730    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.951471    2.471129   16.944268    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539422    4.912815   10.011349    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958842    7.340114    9.980005    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.369822    4.926480   10.007286    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796338    7.353970    9.992504    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.196838    8.191049   12.324432    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794290    5.735600   12.327008    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.403100    8.170697   12.340886    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959149    5.702336   12.325098    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378585    6.543249   14.643934    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784039    9.017589   14.642753    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.195153    6.529620   14.614760    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.580266    9.027715   14.607428    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.384663    0.031042   17.035730    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.622226    7.339500   17.016238    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.512687    0.017318   16.959467    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.778873    7.371659   16.942499    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.361791    0.008900    9.988095    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.774214    2.467485    9.938471    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.855600   -0.003139    9.930832    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.306498    2.476337    9.989814    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.722987    3.279600   12.326656    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.305954    0.843918   12.339736    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.230295    3.302063   12.321515    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.768409    0.836068   12.321789    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.229150    1.649068   14.653058    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.649481    4.110896   14.643104    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.721764    1.640188   14.631258    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.120466    4.095940   14.626013    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.538547    4.913218   16.938445    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121827    2.456404   16.937569    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.709804    4.902697   16.943174    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.290833    2.462244   16.951999    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214366    4.925057    9.994619    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.620906    7.365694    9.940239    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.712450    4.901610   10.008114    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.128296    7.350400    9.979331    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.550747    8.162030   12.317678    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.124196    5.699644   12.323266    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.041224    8.185463   12.301633    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.631890    5.718895   12.338959    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.063062    6.502730   14.627280    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.503431    8.996525   14.651008    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.548333    6.526190   14.645459    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.984537    9.002993   14.659743    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.706921   -0.000842   16.940560    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960615    7.370796   16.940148    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.885075   -0.004690   16.968422    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.143962    7.349433   16.961141    ( 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 17:50:51  -201.654301  -1.27
iter:   2 17:53:41  -210.217853  -1.33  -1.74
iter:   3 17:56:34  -195.052041  -1.72  -1.66
iter:   4 17:59:16  -187.234085  -2.28  -1.85
iter:   5 18:02:06  -185.807845  -2.80  -2.19
iter:   6 18:05:04  -185.443994  -3.15  -2.35
iter:   7 18:07:52  -185.309008  -3.19  -2.49
iter:   8 18:10:39  -185.204340c -3.74  -2.58
iter:   9 18:13:27  -185.176096c -3.66  -2.77
iter:  10 18:16:17  -185.169293c -4.27  -2.92
iter:  11 18:19:07  -185.165038c -4.72  -3.00
iter:  12 18:21:54  -185.159178c -4.68  -3.06
iter:  13 18:24:40  -185.158896c -4.62  -3.17
iter:  14 18:27:27  -185.160975c -4.97  -3.30
iter:  15 18:30:16  -185.157250c -5.28  -3.23
iter:  16 18:33:03  -185.156071c -5.49  -3.41
iter:  17 18:35:52  -185.156607c -5.46  -3.49
iter:  18 18:38:41  -185.154606c -5.70  -3.43
iter:  19 18:41:30  -185.154276c -5.88  -3.65
iter:  20 18:44:18  -185.154442c -5.93  -3.70
iter:  21 18:47:07  -185.154960c -5.71  -3.69
iter:  22 18:49:43  -185.154076c -6.13  -3.77
iter:  23 18:52:30  -185.154100c -6.35  -3.96
iter:  24 18:55:19  -185.154176c -6.65  -3.99
iter:  25 18:58:04  -185.154149c -7.02  -4.10c
iter:  26 19:00:49  -185.154201c -6.97  -4.15c
iter:  27 19:03:35  -185.154406c -6.90  -4.18c
iter:  28 19:06:22  -185.154263c -7.15  -4.18c
iter:  29 19:09:10  -185.154334c -7.18  -4.31c
iter:  30 19:11:57  -185.154452c -7.36  -4.33c
iter:  31 19:14:43  -185.154432c -7.55c -4.40c

Converged after 31 iterations.

Dipole moment: (-31.226453, 0.301864, 0.019454) |e|*Ang

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

Kinetic:       -322.818505
Potential:      +48.336520
External:        +0.000000
XC:             +95.566953
Entropy (-ST):   -3.561958
Local:           -4.458422
--------------------------
Free energy:   -186.935411
Extrapolated:  -185.154432

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44842    1.42712
  0   478     -0.44287    1.40417
  0   479     -0.41694    1.29039
  0   480     -0.41267    1.27070

  1   477     -0.38677    1.14705
  1   478     -0.37707    1.09928
  1   479     -0.35308    0.97970
  1   480     -0.34679    0.94827


Fermi level: -0.35714

No gap

Forces in eV/Ang:
  0 Au    0.03316   -0.02692   -0.17331
  1 Pd    0.05575    0.06166    0.08530
  2 Pd    0.00420    0.02739    0.06026
  3 Pd   -0.07147    0.06116    0.04717
  4 Pd    0.03162    0.05391   -0.07661
  5 Pd   -0.05056    0.07204   -0.06424
  6 Pd   -0.00767    0.02647    0.03864
  7 Pd    0.00065    0.01461   -0.02270
  8 Pd   -0.03681    0.14408    0.04750
  9 Pd   -0.07869    0.03908    0.04535
 10 Pd   -0.02843   -0.02087    0.09782
 11 Pd   -0.03039    0.01716    0.00072
 12 Pd   -0.03620   -0.05926   -0.04304
 13 Pd   -0.01349    0.07784    0.02371
 14 Pd   -0.04424   -0.00201   -0.02349
 15 Pd   -0.05733    0.06988   -0.05346
 16 Pd    0.00489   -0.03335    0.06706
 17 Pd    0.04557   -0.05087   -0.03037
 18 Pd   -0.01553    0.00696    0.07796
 19 Pd   -0.03392   -0.03364   -0.03097
 20 Pd    0.00500   -0.03327   -0.16355
 21 Pd   -0.03059   -0.08260   -0.02472
 22 Au   -0.05609    0.07902   -0.14421
 23 Pd    0.01663   -0.08581    0.04651
 24 Pd   -0.04771   -0.06484    0.06106
 25 Pd   -0.07062    0.02269    0.09843
 26 Pd    0.00099   -0.00921    0.05621
 27 Au    0.12457   -0.02897    0.26156
 28 Au   -0.04553   -0.00217    0.22030
 29 Au    0.01233    0.03163    0.15320
 30 Pd   -0.02366    0.03592    0.03012
 31 Pd   -0.04934   -0.00906   -0.06530
 32 Pd   -0.05892    0.00596   -0.06439
 33 Au   -0.03501    0.08505   -0.21008
 34 Au    0.03138    0.00186   -0.19262
 35 Pd    0.03476    0.05276   -0.00100
 36 Pd    0.07700   -0.00269    0.05881
 37 Pd    0.06126   -0.05678   -0.10443
 38 Au   -0.10132   -0.03743   -0.08404
 39 Pd    0.00929    0.08406   -0.08272
 40 Au   -0.01438    0.06820    0.07208
 41 Pd    0.03152   -0.04552    0.09188
 42 Pd    0.05775    0.06418    0.05117
 43 Pd    0.06438   -0.07172    0.01255
 44 Pd    0.00757   -0.05789   -0.05927
 45 Pd   -0.00369    0.02220   -0.07054
 46 Pd    0.06429   -0.08486    0.01109
 47 Pd    0.06953    0.02285    0.03397
 48 Pd   -0.00390    0.01646   -0.01692
 49 Au   -0.02790   -0.03708   -0.26707
 50 Pd    0.01798   -0.01212    0.07478
 51 Pd   -0.00361   -0.10054   -0.07514
 52 Au    0.09722    0.01838   -0.13061
 53 Pd    0.02182   -0.07447   -0.00855
 54 Au   -0.04315   -0.05928   -0.07043
 55 Pd    0.03187    0.08016   -0.05887
 56 Pd   -0.01751    0.06452    0.06966
 57 Au   -0.17519   -0.00849    0.17657
 58 Pd    0.07130   -0.13315    0.01827
 59 Pd    0.09224   -0.03676    0.04760
 60 Pd    0.01661    0.03607    0.01276
 61 Pd    0.01498   -0.03787   -0.00959
 62 Pd    0.08208   -0.00317    0.15596
 63 Pd    0.01526   -0.06272    0.05608

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.731681    0.014584    9.905610    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134527    2.478134   10.022757    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547569    0.018984   10.011786    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.933725    2.465443   10.016722    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.345110    3.291419   12.330639    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.936771    0.858687   12.301794    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539538    3.280350   12.331152    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.142118    0.848724   12.341451    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.521529    1.674727   14.629497    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948396    4.100167   14.633061    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.350892    1.686832   14.625309    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.773141    4.120404   14.643183    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204472    4.896883   16.937077    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.791609    2.487080   16.960746    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.371046    4.912903   16.936510    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.943696    2.481376   16.937076    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539937    4.908623   10.020903    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964216    7.329345    9.973441    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.366875    4.929062   10.017504    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.792406    7.347303    9.987752    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.194709    8.187128   12.306442    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790440    5.726197   12.325648    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.400419    8.176849   12.327636    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961183    5.687548   12.331784    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373192    6.534196   14.652624    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.773961    9.021331   14.655636    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.192302    6.525023   14.618489    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.586806    9.026938   14.634077    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.380440    0.035462   17.074338    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.621952    7.338289   17.044061    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.505836    0.024127   16.964341    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.770508    7.370530   16.933655    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.352558    0.010938    9.978770    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.766824    2.478959    9.904629    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.857895   -0.003394    9.897882    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.314027    2.485366    9.988162    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.735115    3.279753   12.335015    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.316501    0.841008   12.330967    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.220766    3.301533   12.312388    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.765326    0.848454   12.312857    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.229619    1.658677   14.664411    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.655557    4.107870   14.655275    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.731456    1.647989   14.636882    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.127912    4.087597   14.626329    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539244    4.906215   16.929696    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121514    2.458855   16.927369    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.718459    4.890956   16.943368    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.300071    2.465651   16.956199    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213835    4.928536    9.991829    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.615727    7.360388    9.899995    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.716085    4.898214   10.018085    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.128966    7.335367    9.967427    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.563769    8.159782   12.302525    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.127224    5.685778   12.323234    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.034495    8.177658   12.291104    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635358    5.726018   12.335403    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.062621    6.502710   14.634468    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.487796    8.993448   14.674277    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.557960    6.506577   14.649372    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.999239    8.997582   14.669238    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.709564    0.003251   16.940557    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.962677    7.366166   16.937467    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.897739   -0.005767   16.989367    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.149200    7.338680   16.969304    ( 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 19:18:44  -189.280690  -1.96
iter:   2 19:21:30  -192.719656  -1.90  -2.05
iter:   3 19:24:14  -189.211228  -2.22  -1.93
iter:   4 19:27:00  -185.588857  -2.87  -2.04
iter:   5 19:29:46  -185.308397  -3.49  -2.58
iter:   6 19:32:34  -185.251646c -3.83  -2.79
iter:   7 19:35:21  -185.238206c -4.22  -2.95
iter:   8 19:38:06  -185.231667c -4.29  -3.04
iter:   9 19:40:53  -185.230508c -4.60  -3.13
iter:  10 19:43:40  -185.223816c -5.04  -3.18
iter:  11 19:46:29  -185.223674c -5.39  -3.34
iter:  12 19:49:19  -185.222559c -5.59  -3.39
iter:  13 19:52:09  -185.222079c -5.32  -3.45
iter:  14 19:54:59  -185.221742c -5.49  -3.56
iter:  15 19:57:46  -185.221791c -6.01  -3.58
iter:  16 20:00:35  -185.221124c -6.17  -3.64
iter:  17 20:03:22  -185.221104c -5.97  -3.70
iter:  18 20:06:11  -185.221201c -5.94  -3.83
iter:  19 20:09:00  -185.220741c -6.14  -3.82
iter:  20 20:11:42  -185.220717c -6.51  -4.06c
iter:  21 20:14:17  -185.221310c -6.37  -4.10c
iter:  22 20:16:54  -185.220677c -6.72  -3.95
iter:  23 20:19:31  -185.220721c -6.90  -4.27c
iter:  24 20:22:09  -185.220712c -7.05  -4.37c
iter:  25 20:24:46  -185.220731c -7.58c -4.43c

Converged after 25 iterations.

Dipole moment: (-30.095415, -0.465685, 0.024597) |e|*Ang

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

Kinetic:       -328.548003
Potential:      +53.139605
External:        +0.000000
XC:             +96.491844
Entropy (-ST):   -3.565032
Local:           -4.521662
--------------------------
Free energy:   -187.003247
Extrapolated:  -185.220731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45186    1.42201
  0   478     -0.44803    1.40617
  0   479     -0.42080    1.28659
  0   480     -0.41628    1.26570

  1   477     -0.39153    1.14743
  1   478     -0.38091    1.09510
  1   479     -0.35785    0.98010
  1   480     -0.35190    0.95042


Fermi level: -0.36183

No gap

Forces in eV/Ang:
  0 Au    0.00256   -0.00375   -0.10082
  1 Pd    0.00552    0.00694    0.02337
  2 Pd   -0.01854   -0.00595   -0.00447
  3 Pd   -0.01474    0.05274   -0.01829
  4 Pd    0.05126   -0.03591   -0.03368
  5 Pd    0.01707   -0.05501    0.08977
  6 Pd    0.02625    0.00465    0.04112
  7 Pd   -0.03083   -0.06085   -0.01879
  8 Pd    0.05467   -0.05520    0.00399
  9 Pd    0.02445   -0.03188   -0.00573
 10 Pd    0.00437   -0.06729    0.06051
 11 Pd   -0.00569   -0.03851   -0.04543
 12 Pd    0.00115    0.00087    0.00549
 13 Pd   -0.02060   -0.00183    0.04101
 14 Pd   -0.03051   -0.00536    0.04645
 15 Pd   -0.01635    0.00734    0.01419
 16 Pd    0.01984   -0.00295    0.00647
 17 Pd    0.01340   -0.00442   -0.03965
 18 Pd   -0.00706   -0.00739    0.00141
 19 Pd   -0.02265   -0.00498   -0.05070
 20 Pd    0.04825    0.00033   -0.00651
 21 Pd   -0.00747    0.02747    0.00746
 22 Au    0.01009    0.01809   -0.06104
 23 Pd    0.01221    0.05126    0.03271
 24 Pd   -0.00212    0.01005   -0.07564
 25 Pd    0.07429   -0.00885   -0.05174
 26 Pd    0.04178    0.06229    0.02492
 27 Au    0.01484   -0.00865    0.06836
 28 Au   -0.00485    0.00486    0.14616
 29 Au    0.00341    0.00384    0.08591
 30 Pd    0.01575    0.01360    0.04306
 31 Pd    0.01134   -0.01148   -0.00544
 32 Pd    0.00834   -0.00768   -0.03864
 33 Au    0.00338    0.00430   -0.12443
 34 Au    0.00040    0.01414   -0.08233
 35 Pd    0.00302    0.00297    0.01330
 36 Pd   -0.07824   -0.01203    0.05598
 37 Pd   -0.01039   -0.01776   -0.08109
 38 Au    0.01570   -0.05873   -0.02876
 39 Pd    0.03876   -0.03649   -0.05504
 40 Au   -0.01734   -0.07403   -0.02147
 41 Pd   -0.00631   -0.01525   -0.03698
 42 Pd   -0.05631    0.00323   -0.00805
 43 Pd   -0.01848    0.03614    0.00658
 44 Pd   -0.00779   -0.02684    0.04628
 45 Pd    0.00042    0.00595    0.04804
 46 Pd    0.02837   -0.01191    0.03932
 47 Pd    0.02829   -0.00799    0.07308
 48 Pd    0.00475   -0.00915   -0.03004
 49 Au    0.01631    0.00051   -0.16216
 50 Pd   -0.01329    0.00989    0.02801
 51 Pd   -0.00750   -0.02432   -0.02836
 52 Au   -0.09014    0.06064    0.01691
 53 Pd    0.01755    0.08244    0.03795
 54 Au    0.03774    0.04013   -0.01583
 55 Pd   -0.01169    0.01420   -0.04084
 56 Pd   -0.00972    0.06295    0.05883
 57 Au    0.00986    0.01970    0.00274
 58 Pd   -0.03915    0.07509   -0.06289
 59 Pd   -0.10764    0.00883   -0.04538
 60 Pd   -0.00265    0.04050    0.07854
 61 Pd   -0.01319   -0.02177    0.04837
 62 Pd    0.01169    0.01030    0.07366
 63 Pd   -0.00600   -0.02388    0.05542

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.734739    0.014331    9.883295    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.137545    2.481936   10.029225    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.546039    0.020248   10.013670    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.928498    2.473704   10.016967    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.349851    3.289708   12.325524    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.935973    0.856827   12.309413    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542332    3.281857   12.337850    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.139915    0.843986   12.340214    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525659    1.674632   14.631000    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948405    4.097859   14.633610    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.348948    1.681571   14.634438    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.770204    4.118004   14.638573    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.202955    4.894228   16.935680    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788585    2.490881   16.966764    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.365922    4.912115   16.940330    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.939301    2.485655   16.936394    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542364    4.906980   10.024808    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.967367    7.324745    9.966369    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.364977    4.929305   10.020912    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.788633    7.344242    9.980293    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.199133    8.185992   12.300541    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.788382    5.726605   12.326383    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.401492    8.180199   12.317324    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.963210    5.688172   12.337770    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.371376    6.532387   14.646790    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.779176    9.021627   14.653771    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.195718    6.530179   14.621948    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.588993    9.026190   14.649166    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.378826    0.038195   17.105018    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.621948    7.337471   17.064055    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.504860    0.028200   16.970997    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768845    7.368860   16.930172    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.350337    0.010907    9.971215    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.764407    2.483153    9.878523    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.858373   -0.001928    9.876677    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.317252    2.488922    9.988920    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.730295    3.278499   12.344221    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.319067    0.838781   12.319650    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.220158    3.295319   12.306487    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.768105    0.848412   12.303996    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.228157    1.653317   14.665857    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.657078    4.105634   14.654906    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.728400    1.650739   14.637565    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.127988    4.089279   14.626969    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.538520    4.900996   16.932083    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121490    2.460244   16.929503    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.724513    4.885754   16.947751    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.306283    2.465881   16.965905    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214211    4.928803    9.987391    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.615710    7.358688    9.867687    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.715919    4.897978   10.024505    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.128503    7.327489    9.960045    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.557577    8.165287   12.299979    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130235    5.690191   12.327769    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.036526    8.179792   12.285724    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634998    5.729363   12.330252    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061666    6.508565   14.643206    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.485160    8.994417   14.682006    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.556558    6.508636   14.643625    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.991947    8.996783   14.667563    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.710175    0.009110   16.949322    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.961829    7.362243   16.941951    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.903419   -0.005032   17.004582    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.150702    7.332101   16.978410    ( 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 20:28:44  -185.722034  -2.70
iter:   2 20:31:25  -185.454941  -2.89  -2.47
iter:   3 20:34:06  -185.387855c -3.70  -2.74
iter:   4 20:36:50  -185.273823c -4.20  -2.70
iter:   5 20:39:36  -185.258427c -4.78  -3.04
iter:   6 20:42:21  -185.253581c -4.57  -3.23
iter:   7 20:45:06  -185.252637c -5.23  -3.42
iter:   8 20:47:50  -185.251814c -5.31  -3.49
iter:   9 20:50:34  -185.251695c -5.81  -3.58
iter:  10 20:53:19  -185.251199c -5.69  -3.65
iter:  11 20:56:03  -185.252023c -5.76  -3.81
iter:  12 20:58:45  -185.251640c -5.98  -3.78
iter:  13 21:01:31  -185.250962c -6.33  -3.76
iter:  14 21:04:17  -185.250759c -6.66  -4.06c
iter:  15 21:07:04  -185.250802c -6.67  -4.14c
iter:  16 21:09:50  -185.250630c -6.76  -4.25c
iter:  17 21:12:36  -185.250658c -6.98  -4.35c
iter:  18 21:15:23  -185.250594c -7.13  -4.37c
iter:  19 21:18:10  -185.250611c -7.38  -4.27c
iter:  20 21:20:56  -185.250598c -7.48c -4.53c

Converged after 20 iterations.

Dipole moment: (-29.928668, -1.498042, 0.026789) |e|*Ang

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

Kinetic:       -334.076965
Potential:      +57.724117
External:        +0.000000
XC:             +97.427211
Entropy (-ST):   -3.558997
Local:           -4.545462
--------------------------
Free energy:   -187.030096
Extrapolated:  -185.250598

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45460    1.41988
  0   478     -0.45035    1.40222
  0   479     -0.42403    1.28645
  0   480     -0.41968    1.26636

  1   477     -0.39462    1.14659
  1   478     -0.38341    1.09135
  1   479     -0.36025    0.97581
  1   480     -0.35393    0.94423


Fermi level: -0.36509

No gap

Forces in eV/Ang:
  0 Au   -0.01748    0.00760   -0.05304
  1 Pd   -0.02526   -0.01394    0.02494
  2 Pd    0.00064   -0.01398   -0.00671
  3 Pd    0.02203   -0.00809   -0.00286
  4 Pd    0.04533   -0.07553   -0.01554
  5 Pd    0.04324   -0.06245    0.05547
  6 Pd    0.00206   -0.01669    0.02903
  7 Pd   -0.02356   -0.03634   -0.01323
  8 Pd    0.00564   -0.07877    0.00032
  9 Pd    0.04054   -0.02437   -0.00818
 10 Pd    0.04773   -0.07239    0.02770
 11 Pd    0.02989   -0.04209   -0.02366
 12 Pd    0.01489    0.01275   -0.00495
 13 Pd   -0.00187   -0.02873    0.01637
 14 Pd   -0.00348    0.00340    0.02215
 15 Pd    0.00965   -0.02670    0.04362
 16 Pd    0.00446    0.01873    0.00445
 17 Pd   -0.02761    0.03464   -0.00916
 18 Pd    0.01054   -0.00997   -0.01803
 19 Pd    0.01541    0.00574   -0.03781
 20 Pd    0.06859   -0.00858    0.00107
 21 Pd    0.04283    0.03523   -0.00212
 22 Au   -0.01100    0.01341   -0.02055
 23 Pd    0.00029    0.08215   -0.00635
 24 Pd    0.01427    0.05198   -0.04452
 25 Pd    0.01137   -0.00314   -0.04838
 26 Pd    0.04057    0.02795    0.00540
 27 Au    0.03314   -0.02149    0.01979
 28 Au    0.02235   -0.00926    0.07436
 29 Au    0.00412   -0.00519    0.04804
 30 Pd    0.01511   -0.00756    0.03965
 31 Pd    0.01317    0.00304   -0.00733
 32 Pd    0.01544    0.00468   -0.01126
 33 Au    0.01325   -0.02870   -0.05083
 34 Au   -0.00473   -0.00042   -0.02316
 35 Pd   -0.00561   -0.02263   -0.00419
 36 Pd   -0.04379    0.00520    0.01854
 37 Pd   -0.03343   -0.03173   -0.06173
 38 Au    0.00143   -0.02074   -0.01491
 39 Pd    0.02266   -0.03404   -0.05371
 40 Au   -0.01288   -0.04423   -0.00541
 41 Pd   -0.04678    0.01155   -0.03198
 42 Pd   -0.04583   -0.05469   -0.00375
 43 Pd   -0.02242    0.04143    0.01258
 44 Pd   -0.00682    0.01092    0.03668
 45 Pd    0.00689   -0.01062    0.04711
 46 Pd   -0.01404    0.02297    0.02987
 47 Pd   -0.02308   -0.00870    0.03343
 48 Pd    0.00016   -0.00916   -0.01247
 49 Au    0.01595    0.02329   -0.05606
 50 Pd   -0.00983    0.01091    0.02103
 51 Pd    0.00211    0.02101   -0.00784
 52 Au   -0.03573    0.06003   -0.03237
 53 Pd   -0.02025    0.07112    0.02581
 54 Au   -0.01762    0.03132   -0.01363
 55 Pd   -0.02042    0.01870   -0.01921
 56 Pd   -0.02717    0.04401    0.03149
 57 Au   -0.00230    0.03438    0.02966
 58 Pd   -0.04290    0.08665   -0.00018
 59 Pd   -0.04343    0.01376   -0.02739
 60 Pd   -0.00298   -0.00279    0.01663
 61 Pd   -0.01102    0.00052    0.01119
 62 Pd   -0.02641    0.00426    0.02133
 63 Pd   -0.00802    0.01549    0.03321

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.734697    0.015401    9.858502    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136152    2.483083   10.038487    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.545741    0.019557   10.014847    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.927739    2.477489   10.017933    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359148    3.277864   12.319634    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.941206    0.848102   12.320471    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543808    3.280381   12.346813    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.135634    0.836929   12.337761    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527301    1.665231   14.632476    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.953390    4.093614   14.633310    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.354660    1.668235   14.644711    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.772585    4.110979   14.632841    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.203767    4.893537   16.933066    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.786518    2.490134   16.972942    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.362024    4.912225   16.944913    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.937422    2.485156   16.941929    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544303    4.908541   10.029135    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965240    7.326210    9.960310    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.365267    4.928307   10.021403    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.788728    7.342471    9.969732    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211985    8.183340   12.294775    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793790    5.730897   12.326178    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.399823    8.184955   12.306923    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.964561    5.699138   12.340733    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.371922    6.538425   14.638411    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.781542    9.021966   14.647334    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.203347    6.536189   14.625000    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.596358    9.022256   14.664060    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.381041    0.038895   17.138848    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.622513    7.335842   17.086573    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.505508    0.030156   16.981526    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768636    7.368386   16.925712    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.350099    0.012084    9.964129    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.764017    2.482489    9.851667    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.858180   -0.001390    9.856753    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.319304    2.488569    9.988221    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.723184    3.278826   12.353077    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.316775    0.832133   12.302809    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.218464    3.289092   12.299685    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.772404    0.845128   12.289477    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.225525    1.645374   14.667802    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.651256    4.106046   14.651732    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.721313    1.644415   14.638271    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.125678    4.095365   14.629353    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.537184    4.899119   16.937568    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.122562    2.459571   16.936320    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.726592    4.884951   16.954682    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.307049    2.465199   16.976643    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214310    4.928105    9.982761    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.617320    7.360747    9.835968    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.714939    4.898979   10.032778    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.128800    7.324483    9.953085    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.551275    8.177142   12.290718    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128845    5.701231   12.334135    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.033266    8.184482   12.279009    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632088    5.735195   12.324196    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056726    6.518229   14.653681    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.480902    8.999895   14.694775    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.550640    6.520151   14.641735    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.984260    8.997660   14.664150    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.710470    0.012077   16.956030    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960011    7.359679   16.945308    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.904087   -0.004214   17.018991    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.151148    7.329555   16.989608    ( 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 21:24:57  -186.025189  -2.49
iter:   2 21:27:39  -186.182070  -2.66  -2.37
iter:   3 21:30:22  -186.306465c -3.00  -2.40
iter:   4 21:33:06  -185.298216  -3.62  -2.30
iter:   5 21:35:50  -185.284865  -4.54  -3.01
iter:   6 21:38:33  -185.278412c -4.51  -3.12
iter:   7 21:41:18  -185.275176c -4.90  -3.23
iter:   8 21:44:03  -185.273339c -5.02  -3.36
iter:   9 21:46:47  -185.272723c -5.61  -3.49
iter:  10 21:49:30  -185.273094c -5.43  -3.58
iter:  11 21:52:13  -185.272427c -5.60  -3.69
iter:  12 21:54:59  -185.272428c -6.12  -3.79
iter:  13 21:57:45  -185.272090c -6.41  -3.91
iter:  14 22:00:29  -185.271948c -6.24  -4.00
iter:  15 22:03:11  -185.271678c -6.41  -3.97
iter:  16 22:05:50  -185.271616c -6.72  -4.24c
iter:  17 22:08:32  -185.271540c -7.05  -4.36c
iter:  18 22:11:15  -185.271639c -6.91  -4.45c
iter:  19 22:13:57  -185.271572c -7.42c -4.46c

Converged after 19 iterations.

Dipole moment: (-29.204796, -2.375366, 0.027337) |e|*Ang

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

Kinetic:       -339.608141
Potential:      +62.239617
External:        +0.000000
XC:             +98.416459
Entropy (-ST):   -3.550760
Local:           -4.544128
--------------------------
Free energy:   -187.046952
Extrapolated:  -185.271572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45841    1.42044
  0   478     -0.45267    1.39653
  0   479     -0.42936    1.29404
  0   480     -0.42247    1.26227

  1   477     -0.39806    1.14547
  1   478     -0.38638    1.08784
  1   479     -0.36285    0.97045
  1   480     -0.35622    0.93737


Fermi level: -0.36876

No gap

Forces in eV/Ang:
  0 Au   -0.00632   -0.00595   -0.01120
  1 Pd   -0.01745   -0.01263    0.02924
  2 Pd    0.00641   -0.00262   -0.00340
  3 Pd    0.01915   -0.03978    0.02854
  4 Pd   -0.01641   -0.00964    0.01004
  5 Pd    0.00859   -0.00863   -0.00005
  6 Pd   -0.00128   -0.00126    0.00618
  7 Pd    0.00377    0.00517   -0.01396
  8 Pd   -0.02816   -0.02579    0.02027
  9 Pd    0.02404    0.00351   -0.00564
 10 Pd    0.02188   -0.00918   -0.00013
 11 Pd    0.00755    0.00631    0.00984
 12 Pd    0.00534    0.00921   -0.00760
 13 Pd    0.00931   -0.01731   -0.00000
 14 Pd    0.01945    0.00527   -0.03323
 15 Pd    0.01904   -0.02984    0.02576
 16 Pd   -0.00535    0.01041    0.03190
 17 Pd   -0.01566    0.03012   -0.00452
 18 Pd    0.01122   -0.00112   -0.00017
 19 Pd    0.02033    0.01758   -0.00410
 20 Pd   -0.01619    0.00299    0.00505
 21 Pd    0.01780    0.01549   -0.01259
 22 Au    0.03074   -0.00745   -0.02254
 23 Pd    0.00169    0.00208   -0.02001
 24 Pd    0.02109    0.01163    0.00828
 25 Pd   -0.00091   -0.01052   -0.01618
 26 Pd   -0.00462   -0.00580   -0.00452
 27 Au   -0.00897   -0.01504    0.01729
 28 Au    0.01079   -0.01964    0.02845
 29 Au   -0.00009    0.00463    0.02093
 30 Pd    0.01230   -0.02726    0.01247
 31 Pd    0.00614    0.01149   -0.00775
 32 Pd    0.00511    0.00730   -0.01168
 33 Au    0.02056   -0.02002    0.00064
 34 Au   -0.00774   -0.00344   -0.02103
 35 Pd   -0.01271   -0.01557   -0.02255
 36 Pd    0.00471    0.00961   -0.00093
 37 Pd   -0.02588    0.01177   -0.00984
 38 Au    0.00790    0.00637   -0.01274
 39 Pd    0.01013   -0.02155   -0.00939
 40 Au    0.02329    0.00519   -0.01592
 41 Pd   -0.02099    0.00524   -0.00072
 42 Pd   -0.01182   -0.01907    0.00372
 43 Pd   -0.00995   -0.00032    0.02945
 44 Pd    0.00184    0.02250   -0.00763
 45 Pd    0.00011   -0.00620    0.00023
 46 Pd   -0.03304    0.01566    0.00089
 47 Pd   -0.03450   -0.00224   -0.01990
 48 Pd   -0.00154   -0.00383   -0.00436
 49 Au    0.01341    0.01344    0.01513
 50 Pd    0.00054    0.01094    0.01212
 51 Pd   -0.00990    0.03649   -0.00019
 52 Au   -0.02599    0.01643   -0.00253
 53 Pd   -0.02411    0.01799    0.01011
 54 Au    0.01199   -0.00249    0.00369
 55 Pd   -0.00096   -0.00865    0.00224
 56 Pd   -0.01523   -0.00612   -0.00010
 57 Au    0.01004    0.00012   -0.00661
 58 Pd   -0.01016    0.02703    0.03204
 59 Pd    0.00565    0.00558   -0.00214
 60 Pd   -0.00636   -0.03164   -0.03205
 61 Pd    0.00008    0.01472   -0.02132
 62 Pd   -0.02001   -0.00328   -0.00416
 63 Pd   -0.00549    0.02916    0.02537

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.734167    0.014696    9.853028    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134356    2.482101   10.043229    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.546224    0.019247   10.014748    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.929348    2.474257   10.021185    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.358863    3.275488   12.319544    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942644    0.845967   12.322331    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544099    3.280269   12.348981    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.135311    0.836197   12.335678    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.524819    1.661368   14.635106    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956543    4.093376   14.632744    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.357551    1.665139   14.646727    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.773437    4.110665   14.632875    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204309    4.894285   16.931877    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787067    2.488417   16.974108    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.363307    4.912750   16.942072    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.938961    2.482133   16.945285    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544144    4.909683   10.033456    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.963635    7.329438    9.958622    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.366396    4.928040   10.021751    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.790605    7.344076    9.967565    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211917    8.183318   12.294134    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796058    5.733055   12.324757    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.403073    8.185046   12.302172    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.965089    5.700631   12.339348    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374133    6.540138   14.637885    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.782307    9.020797   14.644675    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204016    6.536797   14.625270    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.596604    9.020017   14.669158    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.382224    0.036841   17.147841    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.622630    7.336348   17.092674    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.507025    0.027596   16.984533    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769242    7.369455   16.924118    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.350515    0.012945    9.961439    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.766176    2.480571    9.846905    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.857407   -0.001546    9.850761    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.318255    2.487049    9.985778    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.722409    3.279775   12.354704    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.313792    0.832453   12.298810    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.219032    3.288399   12.296969    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.774417    0.842293   12.286125    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.227652    1.644587   14.666212    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.648438    4.106323   14.651261    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.718885    1.641997   14.638842    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.124366    4.096054   14.632997    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.537200    4.900919   16.937543    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.122662    2.458973   16.937276    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.723677    4.886152   16.955929    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.303872    2.464878   16.976418    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214191    4.927572    9.981409    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.619055    7.362299    9.831709    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.714825    4.900361   10.035524    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.127615    7.327601    9.951775    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.547037    8.180845   12.289328    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126322    5.704953   12.336292    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.034624    8.184894   12.278341    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.631694    5.735209   12.323195    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054399    6.519383   14.655603    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.481147    9.000596   14.695894    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.548759    6.524623   14.644456    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.983232    8.998329   14.663244    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.709817    0.009434   16.954054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959751    7.360683   16.943774    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.902382   -0.004397   17.021351    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.150580    7.332038   16.994382    ( 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 22:18:01  -185.402225  -3.39
iter:   2 22:20:45  -185.344825  -3.45  -2.78
iter:   3 22:23:29  -185.279067c -4.36  -3.00
iter:   4 22:26:16  -185.280489c -5.14  -3.47
iter:   5 22:29:01  -185.277509c -5.43  -3.41
iter:   6 22:31:47  -185.275817c -5.49  -3.53
iter:   7 22:34:31  -185.275531c -5.74  -3.76
iter:   8 22:37:13  -185.275321c -6.12  -3.88
iter:   9 22:39:55  -185.275336c -6.51  -3.96
iter:  10 22:42:36  -185.275557c -6.40  -4.05c
iter:  11 22:45:21  -185.275535c -6.44  -4.11c
iter:  12 22:48:06  -185.275410c -6.83  -3.98
iter:  13 22:50:48  -185.275448c -7.22  -4.29c
iter:  14 22:53:25  -185.275424c -7.46c -4.34c

Converged after 14 iterations.

Dipole moment: (-29.058366, -2.084505, 0.027895) |e|*Ang

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

Kinetic:       -341.426013
Potential:      +63.800387
External:        +0.000000
XC:             +98.655043
Entropy (-ST):   -3.549901
Local:           -4.529890
--------------------------
Free energy:   -187.050374
Extrapolated:  -185.275424

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45990    1.42187
  0   478     -0.45361    1.39568
  0   479     -0.43102    1.29640
  0   480     -0.42334    1.26096

  1   477     -0.39929    1.14589
  1   478     -0.38743    1.08742
  1   479     -0.36407    0.97085
  1   480     -0.35735    0.93728


Fermi level: -0.36991

No gap

Forces in eV/Ang:
  0 Au   -0.00468    0.00509   -0.00038
  1 Pd   -0.00293    0.00257    0.00592
  2 Pd    0.00159    0.00400   -0.00685
  3 Pd    0.00950   -0.00317    0.01495
  4 Pd   -0.00570    0.01499    0.01735
  5 Pd   -0.00359    0.00056    0.01465
  6 Pd   -0.00805    0.00973    0.01825
  7 Pd   -0.00003    0.02321    0.00783
  8 Pd   -0.00192    0.01707    0.00804
  9 Pd   -0.01686    0.00130    0.00057
 10 Pd   -0.01036    0.00981   -0.00977
 11 Pd   -0.00203    0.00079   -0.00776
 12 Pd   -0.00036    0.01016    0.00343
 13 Pd   -0.00099   -0.00938   -0.01337
 14 Pd    0.00280   -0.00271   -0.02341
 15 Pd    0.00825   -0.00528   -0.00489
 16 Pd   -0.00179   -0.00276    0.01733
 17 Pd   -0.00873    0.00076    0.01021
 18 Pd   -0.00223   -0.00983    0.00054
 19 Pd    0.01841    0.00011   -0.00689
 20 Pd    0.01355    0.00624    0.01437
 21 Pd   -0.00412   -0.02293   -0.00543
 22 Au   -0.03350   -0.00138    0.00390
 23 Pd   -0.00895    0.00342    0.00802
 24 Pd   -0.01308   -0.00307   -0.00978
 25 Pd   -0.01010    0.00332   -0.00760
 26 Pd   -0.00242   -0.01362   -0.00957
 27 Au    0.00586    0.00213   -0.00700
 28 Au    0.00374   -0.00462   -0.00465
 29 Au   -0.00207   -0.00537    0.00667
 30 Pd    0.00012   -0.00644   -0.00184
 31 Pd    0.00299    0.00067    0.00879
 32 Pd   -0.00560    0.00982   -0.00033
 33 Au   -0.00306    0.00487    0.01592
 34 Au    0.00717   -0.00354   -0.01655
 35 Pd    0.00654   -0.00703   -0.01759
 36 Pd    0.02172    0.00228    0.00008
 37 Pd    0.01230   -0.00241    0.00152
 38 Au   -0.01442    0.01626   -0.00452
 39 Pd   -0.01223    0.02033    0.01211
 40 Au   -0.00345    0.01525   -0.01358
 41 Pd    0.00645    0.00497    0.00077
 42 Pd    0.02250    0.00831   -0.00774
 43 Pd    0.01287   -0.00949    0.00785
 44 Pd    0.00849   -0.00019   -0.01944
 45 Pd   -0.00295    0.00171   -0.01237
 46 Pd   -0.01349    0.00329   -0.00837
 47 Pd   -0.00585   -0.00323   -0.02016
 48 Pd   -0.00319    0.00996   -0.00134
 49 Au    0.00051   -0.00298    0.03201
 50 Pd    0.01058    0.00301   -0.00357
 51 Pd    0.00020    0.00307   -0.00228
 52 Au    0.04698   -0.02201    0.00348
 53 Pd    0.00978   -0.02252    0.01687
 54 Au   -0.03172   -0.00432    0.01960
 55 Pd    0.00022   -0.00070    0.01169
 56 Pd    0.00041   -0.01428   -0.00222
 57 Au   -0.01114   -0.00137    0.00657
 58 Pd    0.01207   -0.02627   -0.00095
 59 Pd    0.02481   -0.01401   -0.03044
 60 Pd   -0.00137   -0.00934   -0.02406
 61 Pd    0.00703   -0.00076   -0.01201
 62 Pd   -0.00716    0.00462   -0.01861
 63 Pd   -0.00721    0.00649   -0.00014

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.733465    0.014880    9.854118    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133575    2.481765   10.043982    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.546455    0.019424   10.013863    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.930866    2.472735   10.023027    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.357668    3.276832   12.321551    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942522    0.845777   12.323489    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543425    3.281100   12.350293    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.135456    0.838324   12.335951    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.524089    1.662010   14.636250    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955800    4.093610   14.632554    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.357144    1.666025   14.645476    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.773447    4.111032   14.632594    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204480    4.895593   16.932214    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787312    2.486950   16.972752    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.364275    4.912655   16.939156    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.940374    2.480702   16.945503    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543808    4.909725   10.035476    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.962526    7.330482    9.959637    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.366543    4.927148   10.021601    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.792713    7.344793    9.967301    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212158    8.184137   12.296054    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795970    5.731600   12.323988    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.401282    8.184457   12.302340    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.964328    5.700874   12.339308    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373686    6.540089   14.637285    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.781780    9.020652   14.643480    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.203508    6.535511   14.624229    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.596455    9.019931   14.668155    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.382775    0.035763   17.146374    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.622452    7.336182   17.092490    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.507558    0.026089   16.984269    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769880    7.369841   16.925000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.350399    0.013851    9.961451    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.766687    2.480263    9.849786    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.857773   -0.001907    9.850068    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.318200    2.485873    9.983767    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.724224    3.280174   12.354299    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.313970    0.832894   12.299335    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.218334    3.290031   12.296603    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.773684    0.843198   12.287561    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.228083    1.645980   14.664213    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.648546    4.106843   14.651119    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.720416    1.642370   14.638138    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.125094    4.095201   14.634416    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.538000    4.901657   16.935729    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.122365    2.458960   16.936248    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.721441    4.887076   16.955045    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.302299    2.464484   16.973799    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213900    4.928236    9.981342    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.619562    7.362420    9.836574    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.715664    4.900986   10.035081    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.127281    7.329238    9.952041    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.549998    8.179144   12.290352    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126545    5.703577   12.337822    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.032739    8.184503   12.280578    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.631738    5.734548   12.324437    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054212    6.517792   14.654988    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.480982    9.000336   14.695201    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.549476    6.523221   14.645072    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.985198    8.997390   14.660429    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.709443    0.007673   16.951070    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960355    7.361168   16.942215    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.900988   -0.004081   17.018842    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.149658    7.333662   16.994596    ( 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 22:57:09  -185.294488  -4.03
iter:   2 22:59:46  -185.342951  -4.15  -3.17
iter:   3 23:02:22  -185.306434c -4.39  -2.90
iter:   4 23:04:55  -185.276489c -5.16  -3.08
iter:   5 23:07:27  -185.276425c -6.02  -3.86
iter:   6 23:10:01  -185.276449c -6.22  -3.94
iter:   7 23:12:34  -185.276415c -6.36  -4.08c
iter:   8 23:15:08  -185.276488c -6.69  -4.21c
iter:   9 23:17:42  -185.276416c -7.03  -4.29c
iter:  10 23:20:16  -185.276651c -7.09  -4.35c
iter:  11 23:22:50  -185.276419c -7.13  -4.20c
iter:  12 23:25:24  -185.276428c -7.38  -4.56c
iter:  13 23:27:48  -185.276409c -7.77c -4.65c

Converged after 13 iterations.

Dipole moment: (-29.128562, -1.881983, 0.027307) |e|*Ang

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

Kinetic:       -339.589255
Potential:      +62.204102
External:        +0.000000
XC:             +98.445573
Entropy (-ST):   -3.550553
Local:           -4.561553
--------------------------
Free energy:   -187.051686
Extrapolated:  -185.276409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45867    1.42107
  0   478     -0.45291    1.39708
  0   479     -0.42995    1.29623
  0   480     -0.42228    1.26085

  1   477     -0.39837    1.14645
  1   478     -0.38635    1.08719
  1   479     -0.36339    0.97258
  1   480     -0.35659    0.93868


Fermi level: -0.36887

No gap

Forces in eV/Ang:
  0 Au    0.00624   -0.00655   -0.00033
  1 Pd    0.00134   -0.00327    0.01027
  2 Pd   -0.00128   -0.00309    0.00207
  3 Pd    0.00202   -0.00705    0.01704
  4 Pd   -0.00121    0.00081    0.00094
  5 Pd   -0.00492   -0.00211   -0.00383
  6 Pd    0.00155   -0.00805   -0.00402
  7 Pd    0.00177   -0.01140   -0.00704
  8 Pd    0.00454   -0.01214    0.01469
  9 Pd    0.00276   -0.00456    0.01260
 10 Pd    0.00265   -0.00285    0.00152
 11 Pd    0.00874    0.00224    0.00488
 12 Pd   -0.00393   -0.00011   -0.00037
 13 Pd    0.00536   -0.00695   -0.00261
 14 Pd    0.00680   -0.00284   -0.01104
 15 Pd    0.00566   -0.00957    0.01062
 16 Pd    0.00071    0.00373    0.01634
 17 Pd    0.00460    0.00081   -0.00574
 18 Pd    0.00069    0.00758   -0.00002
 19 Pd    0.00281    0.00735    0.00213
 20 Pd   -0.02439    0.00378    0.00109
 21 Pd   -0.00044    0.01400   -0.01192
 22 Au    0.02335    0.00179   -0.02004
 23 Pd    0.00859   -0.00271   -0.01127
 24 Pd    0.01560    0.00492   -0.00038
 25 Pd    0.00533   -0.00813   -0.00416
 26 Pd   -0.00722    0.00228   -0.00237
 27 Au   -0.00487   -0.00364    0.01458
 28 Au   -0.00051   -0.00715    0.01324
 29 Au   -0.00042    0.00411    0.01059
 30 Pd    0.00071   -0.00799    0.00471
 31 Pd    0.00439    0.00375   -0.00370
 32 Pd    0.00649   -0.00371    0.00270
 33 Au    0.00567   -0.00399    0.00484
 34 Au   -0.00884   -0.00226   -0.01273
 35 Pd   -0.00508    0.00267   -0.00222
 36 Pd   -0.01717    0.00132   -0.00886
 37 Pd   -0.00580    0.01293   -0.00848
 38 Au    0.01150   -0.00255   -0.01534
 39 Pd    0.00506   -0.01426   -0.00350
 40 Au    0.00185   -0.00574   -0.01021
 41 Pd   -0.00290   -0.00177    0.00028
 42 Pd   -0.00752   -0.00364   -0.00186
 43 Pd   -0.01083    0.00246    0.01697
 44 Pd   -0.00046    0.00556    0.00481
 45 Pd   -0.00714   -0.00726    0.00933
 46 Pd   -0.00607    0.00223    0.00624
 47 Pd   -0.00525   -0.00911   -0.01009
 48 Pd    0.00446    0.00517   -0.00647
 49 Au    0.00322    0.00157    0.01547
 50 Pd   -0.00292    0.00514    0.00737
 51 Pd   -0.00480    0.01720    0.01318
 52 Au   -0.02071    0.00699   -0.01033
 53 Pd   -0.01026    0.01303    0.00008
 54 Au    0.01875    0.00275   -0.00157
 55 Pd   -0.00064   -0.00664    0.00092
 56 Pd   -0.00014    0.00185    0.00883
 57 Au    0.00562   -0.00178   -0.00142
 58 Pd   -0.00926    0.00748    0.01523
 59 Pd   -0.00340    0.01098   -0.00051
 60 Pd   -0.00556   -0.00229   -0.01436
 61 Pd   -0.00367    0.00861   -0.00511
 62 Pd    0.00143    0.00109   -0.01294
 63 Pd   -0.00149    0.00591    0.00924

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    73.405    73.404   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    332.018   332.018   1.2% |
Hamiltonian:                                44.639     0.237   0.0% |
 Atomic:                                    10.086     7.783   0.0% |
  XC Correction:                             2.302     2.302   0.0% |
 Calculate atomic Hamiltonians:             25.887    25.887   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.126     0.126   0.0% |
 XC 3D grid:                                 8.299     8.299   0.0% |
LCAO initialization:                       262.875     0.401   0.0% |
 LCAO eigensolver:                           9.078     0.006   0.0% |
  Calculate projections:                     0.115     0.115   0.0% |
  DenseAtomicCorrection:                     0.118     0.118   0.0% |
  Distribute overlap matrix:                 0.082     0.082   0.0% |
  Orbital Layouts:                           1.059     1.059   0.0% |
  Potential matrix:                          7.624     7.624   0.0% |
  Sum over cells:                            0.074     0.074   0.0% |
 LCAO to grid:                             251.248   251.248   0.9% |
 Set positions (LCAO WFS):                   2.149     0.491   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.211     1.211   0.0% |
  ST tci:                                    0.355     0.355   0.0% |
  mktci:                                     0.088     0.088   0.0% |
PWDescriptor:                                0.905     0.905   0.0% |
Redistribute:                                0.114     0.114   0.0% |
SCF-cycle:                               26321.507   874.438   3.2% ||
 Davidson:                               22750.567  4365.376  16.1% |-----|
  Apply H:                                2060.574  2018.016   7.4% |--|
   HMM T:                                   42.558    42.558   0.2% |
  Subspace diag:                          3775.766     0.066   0.0% |
   calc_h_matrix:                         2691.566   671.471   2.5% ||
    Apply H:                              2020.095  1975.107   7.3% |--|
     HMM T:                                 44.988    44.988   0.2% |
   diagonalize:                             94.677    94.677   0.3% |
   rotate_psi:                             989.457   989.457   3.6% ||
  calc. matrices:                         8204.884  4151.500  15.3% |-----|
   Apply H:                               4053.384  3970.757  14.6% |-----|
    HMM T:                                  82.627    82.627   0.3% |
  diagonalize:                            2743.087  2743.087  10.1% |---|
  rotate_psi:                             1600.880  1600.880   5.9% |-|
 Density:                                 1713.087     0.014   0.0% |
  Atomic density matrices:                   4.280     4.280   0.0% |
  Mix:                                     686.015   686.015   2.5% ||
  Multipole moments:                         0.207     0.207   0.0% |
  Pseudo density:                         1022.571  1022.560   3.8% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              893.953     4.438   0.0% |
  Atomic:                                  162.818   113.148   0.4% |
   XC Correction:                           49.671    49.671   0.2% |
  Calculate atomic Hamiltonians:           553.595   553.595   2.0% ||
  Communicate:                               0.274     0.274   0.0% |
  Poisson:                                   2.099     2.099   0.0% |
  XC 3D grid:                              170.728   170.728   0.6% |
 Orthonormalize:                            89.462     0.005   0.0% |
  calc_s_matrix:                            14.743    14.743   0.1% |
  inverse-cholesky:                          3.241     3.241   0.0% |
  projections:                              50.207    50.207   0.2% |
  rotate_psi_s:                             21.266    21.266   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     113.828   113.828   0.4% |
-------------------------------------------------------------------
Total:                                             27149.293 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 23:28:31 2023
