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

User:   lacmarco@node052.cluster
Date:   Mon Mar 27 12:25:14 2023
Arch:   x86_64
Pid:    1170
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13198383.377742

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: 252.09 MiB
  Calculator: 1144.94 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: 1033.97 MiB
      Arrays psit_nG: 477.96 MiB
      Eigensolver: 532.25 MiB
      Projections: 4.96 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 63
Number of atomic orbitals: 720
Number of bands in calculation: 573
Number of valence electrons: 948
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 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 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 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:32:54  -236.798630
iter:   2 12:35:40  -219.715117  -1.30  -1.20
iter:   3 12:38:23  -214.914427  -1.38  -1.27
iter:   4 12:41:06  -234.889734  -0.85  -1.31
iter:   5 12:43:53  -201.111769  -0.91  -1.35
iter:   6 12:46:39  -189.206641  -1.84  -1.72
iter:   7 12:49:24  -185.073399  -1.92  -1.80
iter:   8 12:52:11  -184.799644  -2.42  -1.83
iter:   9 12:54:58  -183.841697  -2.22  -1.91
iter:  10 12:57:43  -182.648823  -2.52  -2.00
iter:  11 13:00:29  -182.377628  -2.93  -2.12
iter:  12 13:03:15  -182.234099c -3.20  -2.18
iter:  13 13:06:00  -182.041031c -2.97  -2.23
iter:  14 13:08:43  -181.991592c -3.20  -2.34
iter:  15 13:11:12  -182.017345c -3.51  -2.41
iter:  16 13:13:58  -182.143582c -3.61  -2.46
iter:  17 13:16:40  -181.942440c -3.76  -2.42
iter:  18 13:19:17  -181.909736c -3.93  -2.59
iter:  19 13:22:01  -181.893479c -3.98  -2.72
iter:  20 13:24:42  -181.882688c -4.45  -2.84
iter:  21 13:27:21  -181.880972c -4.56  -2.95
iter:  22 13:29:56  -181.884813c -4.44  -2.99
iter:  23 13:32:34  -181.877332c -4.62  -3.01
iter:  24 13:35:16  -181.865985c -4.92  -3.13
iter:  25 13:37:56  -181.864711c -5.30  -3.36
iter:  26 13:40:37  -181.864144c -5.45  -3.43
iter:  27 13:43:18  -181.863845c -5.87  -3.52
iter:  28 13:45:58  -181.863738c -5.87  -3.54
iter:  29 13:48:40  -181.863903c -6.08  -3.53
iter:  30 13:51:19  -181.863475c -6.10  -3.58
iter:  31 13:54:01  -181.863440c -6.25  -3.63
iter:  32 13:56:43  -181.863667c -6.07  -3.67
iter:  33 13:59:23  -181.863684c -6.31  -3.73
iter:  34 14:02:02  -181.863623c -6.57  -3.77
iter:  35 14:04:44  -181.863945c -6.63  -3.81
iter:  36 14:07:26  -181.863712c -6.54  -3.87
iter:  37 14:10:09  -181.863705c -6.67  -3.99
iter:  38 14:12:50  -181.863706c -6.69  -4.09c
iter:  39 14:15:30  -181.863684c -7.05  -4.21c
iter:  40 14:18:13  -181.863618c -7.26  -4.25c
iter:  41 14:20:57  -181.863662c -7.57c -4.28c

Converged after 41 iterations.

Dipole moment: (-31.953371, 0.165671, 0.032901) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -314.327855
Potential:      +41.212133
External:        +0.000000
XC:             +97.698975
Entropy (-ST):   -3.608752
Local:           -4.642539
--------------------------
Free energy:   -183.668038
Extrapolated:  -181.863662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.52003    1.43299
  0   473     -0.50531    1.37132
  0   474     -0.49889    1.34332
  0   475     -0.49027    1.30476

  1   472     -0.46161    1.16981
  1   473     -0.44397    1.08308
  1   474     -0.43052    1.01600
  1   475     -0.42006    0.96373


Fermi level: -0.42732

No gap

Forces in eV/Ang:
  0 Pd    0.02386    0.10583   -0.09454
  1 Pd   -0.08723    0.12694    0.10150
  2 Au    0.01599    0.00578   -0.43891
  3 Pd    0.06895    0.12086    0.10564
  4 Pd   -0.10053   -0.04057   -0.06714
  5 Pd    0.01808    0.02201    0.05142
  6 Pd   -0.04523    0.03267    0.01332
  7 Pd   -0.03232    0.21005    0.21926
  8 Pd   -0.29347   -0.05654   -0.24933
  9 Pd    0.06324    0.28094   -0.11745
 10 Au   -0.00595   -0.09465   -0.35140
 11 Pd   -0.07429    0.09261    0.15492
 12 Pd    0.01738   -0.11938   -0.08702
 13 Au    0.22393    0.16158    0.45086
 14 Au   -0.13147    0.04633    0.48724
 15 Pd    0.07737   -0.13967    0.09239
 16 Pd    0.18085   -0.19121   -0.21848
 17 Pd   -0.09354   -0.04856   -0.02173
 18 Pd    0.01397   -0.06086   -0.16472
 19 Pd    0.23499    0.12194    0.04325
 20 Au   -0.00333   -0.26737   -0.17924
 21 Au    0.10115    0.18271   -0.01494
 22 Pd   -0.13518   -0.33830    0.09046
 23 Pd   -0.22110   -0.17958    0.45353
 24 Pd   -0.06082    0.19814    0.10671
 25 Au   -0.09961   -0.07274    0.04260
 26 Pd    0.02393    0.09361   -0.21726
 27 Pd    0.02941   -0.16161    0.09793
 28 Au    0.11494    0.06944    0.57307
 29 Pd   -0.15441   -0.00391   -0.02156
 30 Pd   -0.19045    0.10793   -0.11974
 31 Pd   -0.09592    0.12179    0.01142
 32 Pd   -0.06057    0.08271    0.09850
 33 Au    0.09169    0.31346   -0.63995
 34 Pd    0.08156    0.10849    0.09799
 35 Pd   -0.00221   -0.00183    0.07916
 36 Pd    0.11223    0.36328    0.19719
 37 Pd    0.12278   -0.12565   -0.00046
 38 Pd   -0.09790    0.20426    0.09602
 39 Pd    0.28423    0.00507   -0.20551
 40 Pd    0.08790   -0.17351   -0.09203
 41 Pd   -0.00401    0.02714   -0.01880
 42 Pd   -0.11604   -0.06723   -0.24966
 43 Au    0.04873    0.12875    0.24650
 44 Pd   -0.15957   -0.10179   -0.07486
 45 Pd   -0.07343   -0.12814   -0.05437
 46 Pd    0.10467    0.02534   -0.10784
 47 Pd    0.08901   -0.02867    0.00545
 48 Pd   -0.03227   -0.10749    0.05996
 49 Pd   -0.05516   -0.11975    0.09948
 50 Au   -0.21272   -0.24399   -0.63867
 51 Au   -0.06092   -0.10044    0.44528
 52 Pd   -0.10591   -0.27930    0.19695
 53 Pd   -0.23771    0.00949    0.23707
 54 Pd    0.23684   -0.07123   -0.06405
 55 Pd    0.23462   -0.04951   -0.23733
 56 Pd    0.02519   -0.12307    0.03529
 57 Pd    0.05181   -0.02606    0.01279
 58 Pd    0.01890    0.06896    0.26400
 59 Pd    0.02417   -0.01565   -0.13569
 60 Pd    0.03058    0.17081   -0.24151
 61 Pd    0.09908   -0.16139   -0.08775
 62 Pd    0.08380    0.10248   -0.09021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704658    0.010583    9.990546    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.112314    2.470066   10.010150    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.541399    0.000578    9.956109    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.965460    2.469458   10.010564    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.367277    3.272439   12.310119    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960373    0.821325   12.321975    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535278    3.279763   12.318165    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117804    0.840129   12.338758    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.510453    1.632594   14.608732    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.964889    4.123714   14.621920    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.376734    1.628783   14.598525    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.788665    4.104881   14.649157    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216596    4.902806   16.941796    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.818487    2.473531   16.995583    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.945418    2.462005   16.999222    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.547537    4.900777   10.009239    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.976650    7.352995    9.978152    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.367975    4.909888    9.997827    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.797491    7.366030    9.983528    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.238358    8.203434   12.321158    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.795761    5.707131   12.298908    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.387444    8.209511   12.315339    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.945047    5.700038   12.325878    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.355219    6.535034   14.679018    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.790012    9.030178   14.644336    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.204897    6.545718   14.637925    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.636016    9.019725   14.611939    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.380270   -0.016161   16.960291    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.645116    7.379060   17.007805    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.524360   -0.000391   16.948342    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.777049    7.382909   16.938524    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.367738    0.012179   10.001142    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.790037    2.465643   10.009850    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.873912    0.031346    9.936005    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.291663    2.468221   10.009799    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702051    3.276313   12.324748    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.294730    0.855452   12.336551    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.227136    3.263931   12.316786    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.786304    0.839550   12.326435    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.243281    1.638755   14.613114    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.642413    4.078269   14.624462    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.701871    1.640962   14.631785    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.109432    4.088897   14.608699    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.544673    4.927619   16.975148    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.105079    2.447193   16.943012    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.694928    4.901930   16.945061    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.293974    2.459906   16.939713    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.223759    4.911877   10.000545    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.630395    7.361367   10.005996    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.696756    4.902769   10.009948    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.099765    7.347717    9.936133    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.533708    8.181196   12.361361    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.110445    5.705938   12.336528    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.028616    8.192189   12.340540    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.657307    5.726746   12.310428    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.075849    6.548041   14.609932    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.473670    8.998057   14.637194    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.544982    6.550387   14.634944    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.960455    9.017260   14.660065    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.704689   -0.001565   16.936928    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.961623    7.389197   16.926346    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.874651   -0.016139   16.941723    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.129416    7.382364   16.941476    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:24:48  -188.912310  -1.56
iter:   2 14:27:27  -189.989731  -1.73  -1.93
iter:   3 14:30:03  -189.236515  -2.04  -1.91
iter:   4 14:32:43  -183.066021  -2.55  -1.91
iter:   5 14:35:22  -182.423840  -3.19  -2.33
iter:   6 14:38:00  -182.280856  -3.32  -2.55
iter:   7 14:40:39  -182.205767c -3.59  -2.64
iter:   8 14:43:19  -182.167939c -3.82  -2.77
iter:   9 14:45:59  -182.156588c -3.86  -2.92
iter:  10 14:48:38  -182.153839c -4.58  -3.07
iter:  11 14:51:19  -182.151024c -4.87  -3.12
iter:  12 14:54:01  -182.149326c -4.83  -3.20
iter:  13 14:56:39  -182.148671c -4.99  -3.27
iter:  14 14:59:19  -182.149047c -5.29  -3.42
iter:  15 15:01:59  -182.148086c -5.50  -3.49
iter:  16 15:04:39  -182.147546c -5.42  -3.64
iter:  17 15:07:18  -182.148062c -5.75  -3.75
iter:  18 15:09:57  -182.146767c -5.91  -3.71
iter:  19 15:12:37  -182.146774c -6.31  -3.85
iter:  20 15:15:18  -182.146541c -6.46  -3.99
iter:  21 15:17:58  -182.146448c -6.33  -4.06c
iter:  22 15:20:39  -182.146426c -6.59  -4.17c
iter:  23 15:23:19  -182.146469c -7.05  -4.27c
iter:  24 15:25:56  -182.146364c -7.13  -4.26c
iter:  25 15:28:34  -182.146468c -7.32  -4.26c
iter:  26 15:31:12  -182.146441c -7.41c -4.39c

Converged after 26 iterations.

Dipole moment: (-35.671347, 0.842622, 0.034153) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -324.821900
Potential:      +49.909835
External:        +0.000000
XC:             +99.236186
Entropy (-ST):   -3.614215
Local:           -4.663455
--------------------------
Free energy:   -183.953549
Extrapolated:  -182.146441

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.52508    1.43278
  0   473     -0.50971    1.36828
  0   474     -0.50333    1.34039
  0   475     -0.49088    1.28424

  1   472     -0.46576    1.16516
  1   473     -0.44926    1.08399
  1   474     -0.43519    1.01386
  1   475     -0.42592    0.96751


Fermi level: -0.43242

No gap

Forces in eV/Ang:
  0 Pd    0.02229    0.07572    0.00597
  1 Pd   -0.02046    0.03975    0.08727
  2 Au   -0.03679    0.03986   -0.17802
  3 Pd   -0.00968    0.03170    0.06935
  4 Pd   -0.03539   -0.00608   -0.01070
  5 Pd   -0.11532    0.02379   -0.15678
  6 Pd   -0.00991   -0.05442    0.01088
  7 Pd    0.04637    0.05321   -0.06886
  8 Pd    0.01174    0.10103    0.02989
  9 Pd   -0.04605   -0.06102    0.10564
 10 Au   -0.00802    0.11921    0.28994
 11 Pd   -0.04707   -0.07211    0.09617
 12 Pd    0.05763    0.02054   -0.06200
 13 Au    0.01767   -0.07984    0.10606
 14 Au   -0.00976   -0.05736    0.06389
 15 Pd   -0.00166   -0.04815    0.06710
 16 Pd   -0.02386   -0.03561    0.03100
 17 Pd   -0.03718   -0.01990   -0.05629
 18 Pd    0.02649   -0.02428   -0.04942
 19 Pd   -0.02409    0.03426   -0.03468
 20 Au   -0.01109    0.01255    0.01173
 21 Au    0.01851   -0.04723    0.03619
 22 Pd   -0.01146   -0.00117    0.01033
 23 Pd   -0.03706   -0.05349    0.10156
 24 Pd   -0.03107   -0.01505   -0.01612
 25 Au    0.05853    0.04487    0.03548
 26 Pd   -0.03675   -0.06109    0.10869
 27 Pd    0.01403    0.05738   -0.03403
 28 Au    0.01565   -0.01329    0.18769
 29 Pd   -0.02093    0.00789   -0.06130
 30 Pd   -0.04405    0.04361   -0.05808
 31 Pd    0.00902    0.01463    0.08143
 32 Pd   -0.01893    0.08263    0.06899
 33 Au    0.01138   -0.04356   -0.13897
 34 Pd    0.05442    0.07538    0.04599
 35 Pd    0.00687   -0.00361    0.01778
 36 Pd   -0.01925   -0.01037   -0.04637
 37 Pd    0.01169    0.01617    0.01706
 38 Pd    0.10713   -0.05935   -0.13453
 39 Pd   -0.01431    0.02620    0.04872
 40 Pd    0.00151   -0.00288   -0.06973
 41 Pd   -0.00324    0.01668    0.03851
 42 Pd    0.04256   -0.04188    0.03908
 43 Au   -0.02465    0.03007    0.06812
 44 Pd   -0.05279   -0.01144   -0.10004
 45 Pd   -0.00794   -0.02523   -0.11132
 46 Pd    0.05709   -0.03780   -0.07224
 47 Pd    0.05193   -0.03487   -0.02189
 48 Pd   -0.03750   -0.04501    0.05232
 49 Pd   -0.00746   -0.08221    0.03907
 50 Au    0.03388    0.00227   -0.14687
 51 Au   -0.05175    0.04419   -0.25440
 52 Pd    0.00500   -0.01173   -0.08440
 53 Pd    0.08129   -0.01079   -0.06656
 54 Pd    0.01761   -0.04851    0.02917
 55 Pd   -0.02727   -0.01846    0.05845
 56 Pd   -0.00936    0.02610    0.07086
 57 Pd    0.00697   -0.09770    0.08889
 58 Pd    0.06514    0.03968    0.01550
 59 Pd   -0.00151    0.03760   -0.01867
 60 Pd   -0.00802    0.08733   -0.05199
 61 Pd    0.01318    0.01359   -0.04605
 62 Pd    0.02821    0.00744   -0.06379

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.707341    0.020050    9.989822    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108918    2.476056   10.020769    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.537763    0.004848    9.931136    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.965429    2.474515   10.019360    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.362122    3.271221   12.308035    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.948516    0.824139   12.306239    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.533591    3.274513   12.319498    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122214    0.848721   12.334656    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.507494    1.642400   14.608310    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960954    4.121317   14.631340    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.375806    1.639954   14.623966    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.782659    4.098628   14.661474    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222899    4.903258   16.934039    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.823542    2.467451   17.013168    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.942513    2.456641   17.012895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.548468    4.893723   10.017608    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.976727    7.346522    9.978287    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.362732    4.907104    9.991602    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.800473    7.362609    9.975983    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.239184    8.208776   12.318132    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.794548    5.704629   12.297579    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.390834    8.207160   12.318928    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.941912    5.695082   12.328257    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.348167    6.526849   14.696168    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.785879    9.031428   14.644167    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.209623    6.549393   14.642261    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.632497    9.014644   14.620254    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.382165   -0.012442   16.958115    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.648403    7.378656   17.035711    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.519955    0.000382   16.941593    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.769700    7.389032   16.930712    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.367315    0.015456   10.009860    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.787183    2.475506   10.018504    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.876418    0.031248    9.912262    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.298546    2.477690   10.016030    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702741    3.275907   12.327748    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.294311    0.859553   12.334496    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.230119    3.263834   12.318572    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796160    0.836233   12.313672    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.245838    1.641580   14.615296    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.643827    4.075487   14.615822    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.701473    1.643102   14.635563    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.112245    4.083537   14.609238    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.542779    4.932618   16.985826    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.097254    2.444538   16.931433    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.693045    4.897449   16.932589    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.301468    2.456297   16.930584    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.230486    4.907804    9.998323    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.625994    7.355102   10.012350    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.695185    4.892422   10.015474    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.100285    7.344471    9.911579    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.527401    8.184404   12.340996    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.109457    5.700716   12.330474    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.033760    8.191190   12.336934    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.662541    5.720631   12.312577    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.076337    6.545395   14.612682    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.473046    8.999041   14.645143    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.546454    6.539751   14.644465    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.967569    9.022413   14.665466    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.704876    0.002161   16.933028    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.961217    7.400812   16.917434    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.877452   -0.017017   16.935631    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.133577    7.384609   16.933486    ( 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 15:35:01  -183.444224  -2.39
iter:   2 15:37:38  -185.276857  -2.36  -2.28
iter:   3 15:40:15  -183.496284  -2.67  -2.11
iter:   4 15:42:52  -182.290124  -3.39  -2.26
iter:   5 15:45:30  -182.219411  -4.16  -2.84
iter:   6 15:48:11  -182.206464c -4.39  -3.09
iter:   7 15:50:50  -182.202266c -4.77  -3.18
iter:   8 15:53:30  -182.198642c -4.57  -3.28
iter:   9 15:56:10  -182.198790c -5.16  -3.44
iter:  10 15:58:50  -182.197701c -5.52  -3.43
iter:  11 16:01:28  -182.197036c -5.83  -3.57
iter:  12 16:04:05  -182.197069c -5.85  -3.61
iter:  13 16:06:42  -182.196768c -5.63  -3.73
iter:  14 16:09:19  -182.197058c -6.08  -3.84
iter:  15 16:11:56  -182.196830c -6.53  -3.90
iter:  16 16:14:36  -182.197010c -6.54  -3.90
iter:  17 16:17:13  -182.196659c -6.30  -3.96
iter:  18 16:19:52  -182.196904c -6.42  -4.14c
iter:  19 16:22:32  -182.196627c -6.88  -4.19c
iter:  20 16:25:13  -182.196633c -7.13  -4.37c
iter:  21 16:27:53  -182.196515c -7.05  -4.43c
iter:  22 16:30:33  -182.196584c -7.44c -4.42c

Converged after 22 iterations.

Dipole moment: (-35.571865, -0.221760, 0.036587) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -325.980092
Potential:      +50.793088
External:        +0.000000
XC:             +99.472099
Entropy (-ST):   -3.610647
Local:           -4.676355
--------------------------
Free energy:   -184.001908
Extrapolated:  -182.196584

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.52933    1.43543
  0   473     -0.51180    1.36181
  0   474     -0.50674    1.33962
  0   475     -0.49195    1.27260

  1   472     -0.46857    1.16136
  1   473     -0.45241    1.08181
  1   474     -0.43904    1.01513
  1   475     -0.42895    0.96471


Fermi level: -0.43601

No gap

Forces in eV/Ang:
  0 Pd   -0.00017    0.01653    0.01592
  1 Pd    0.00642    0.00887    0.00730
  2 Au   -0.02279    0.00782   -0.12851
  3 Pd   -0.02347    0.00071   -0.01625
  4 Pd    0.00477   -0.02933    0.09052
  5 Pd   -0.00199   -0.01192    0.02253
  6 Pd    0.00717   -0.00207    0.04278
  7 Pd    0.00498   -0.03787   -0.05685
  8 Pd    0.07388    0.01822    0.02859
  9 Pd   -0.04000   -0.07107    0.10167
 10 Au   -0.01362   -0.00815    0.02092
 11 Pd   -0.01014   -0.01109    0.04520
 12 Pd    0.04364    0.00608   -0.03166
 13 Au    0.03501   -0.04510    0.10384
 14 Au   -0.03858   -0.01562    0.07350
 15 Pd   -0.01914   -0.00554    0.01233
 16 Pd   -0.00858    0.00384    0.02353
 17 Pd    0.00088    0.01421   -0.04873
 18 Pd    0.00045   -0.00751   -0.01842
 19 Pd   -0.03026    0.01270   -0.03869
 20 Au    0.00098    0.02183    0.05156
 21 Au   -0.02159   -0.03986    0.00278
 22 Pd    0.00900    0.04630    0.03716
 23 Pd    0.03045   -0.06092   -0.01593
 24 Pd    0.01070   -0.01095   -0.06654
 25 Au    0.02025    0.01811   -0.00713
 26 Pd   -0.00010    0.00062    0.04634
 27 Pd   -0.00382    0.02260    0.02199
 28 Au   -0.00271   -0.00585    0.11275
 29 Pd    0.00643   -0.00504   -0.03175
 30 Pd    0.01163    0.02251   -0.00699
 31 Pd    0.01538   -0.01491    0.02255
 32 Pd    0.02029    0.03589    0.01704
 33 Au    0.01756   -0.01393   -0.10351
 34 Pd   -0.00026    0.00214   -0.00371
 35 Pd    0.01287   -0.01504    0.04661
 36 Pd   -0.00974   -0.07899   -0.05750
 37 Pd   -0.04433    0.03098    0.03362
 38 Pd    0.01001   -0.01561    0.01033
 39 Pd   -0.07456    0.00673    0.02303
 40 Pd   -0.02818    0.02714   -0.04703
 41 Pd    0.00276   -0.01242   -0.05170
 42 Pd    0.04097    0.01439    0.03072
 43 Au   -0.02057   -0.02575    0.07170
 44 Pd    0.01636    0.02079   -0.01984
 45 Pd    0.00646    0.00286   -0.06379
 46 Pd   -0.00231   -0.01170   -0.01264
 47 Pd    0.00706   -0.00940   -0.02566
 48 Pd   -0.00664   -0.01362    0.02889
 49 Pd    0.01885   -0.00041   -0.01926
 50 Au    0.00977   -0.00305   -0.10150
 51 Au    0.01015   -0.00315   -0.09974
 52 Pd    0.02945    0.05270   -0.05291
 53 Pd    0.05438   -0.00715   -0.03926
 54 Pd   -0.03639    0.01145    0.04124
 55 Pd   -0.03269    0.00947    0.04358
 56 Pd    0.01357    0.03501   -0.05879
 57 Pd   -0.02244   -0.00066   -0.05905
 58 Pd   -0.01578   -0.00459   -0.13738
 59 Pd    0.00528    0.03324    0.04608
 60 Pd   -0.02242    0.04961    0.04053
 61 Pd   -0.00577    0.04049    0.00758
 62 Pd   -0.00859   -0.00139   -0.00469

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.708627    0.027045    9.991136    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.107810    2.480607   10.026984    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.533160    0.007813    9.900207    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962610    2.477511   10.021593    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359945    3.266462   12.319073    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943165    0.823871   12.302723    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.533572    3.272123   12.325985    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124636    0.848516   12.326369    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.514591    1.648846   14.610598    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954145    4.112191   14.648639    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.373511    1.643188   14.635932    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.778228    4.094913   14.673900    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.231699    4.903603   16.925839    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.831799    2.459571   17.037574    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.935237    2.452434   17.031667    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.546708    4.889088   10.023474    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.976624    7.343124    9.980304    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.360026    4.907546    9.982119    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.801917    7.359743    9.969235    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.236763    8.213536   12.311785    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.794132    5.704984   12.302999    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.389952    8.201744   12.320790    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.940996    5.697292   12.334874    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.347970    6.513946   14.704082    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.785183    9.031614   14.635637    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.213879    6.553051   14.643429    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.631081    9.013042   14.628963    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.382640   -0.008660   16.960717    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.650127    7.378080   17.066541    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.518024    0.000011   16.934195    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.766985    7.395392   16.925662    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.368678    0.015552   10.016808    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.788353    2.485178   10.025171    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.880429    0.031096    9.884129    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.301985    2.482740   10.018807    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.704784    3.273670   12.335860    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.293441    0.852657   12.326889    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.226083    3.267295   12.323931    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.801273    0.833822   12.310048    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.238421    1.643761   14.618216    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.641108    4.076979   14.605113    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.701653    1.642501   14.630063    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.118395    4.082772   14.612235    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.539427    4.932029   17.001668    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.095152    2.445628   16.923240    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.692682    4.895148   16.918136    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.305026    2.453269   16.924255    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.234896    4.904580    9.993886    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.622983    7.349894   10.019405    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.696751    4.887160   10.015834    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.100630    7.341243    9.883373    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.525679    8.184804   12.321047    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.112433    5.704019   12.321743    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.042061    8.189833   12.331362    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.661222    5.719112   12.318769    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.073436    6.545246   14.618466    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.474767    9.003538   14.640810    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.544336    6.534862   14.640656    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.968637    9.024435   14.650617    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.705815    0.008229   16.936826    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958160    7.413623   16.917681    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.878455   -0.012805   16.933500    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.134705    7.385986   16.928840    ( 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 16:34:28  -182.734215  -2.62
iter:   2 16:37:09  -186.108599  -2.54  -2.47
iter:   3 16:39:51  -182.366463  -2.94  -2.05
iter:   4 16:42:31  -182.242674  -3.87  -2.78
iter:   5 16:45:12  -182.234343c -4.46  -3.15
iter:   6 16:47:54  -182.232262c -4.93  -3.24
iter:   7 16:50:35  -182.230093c -5.13  -3.31
iter:   8 16:53:16  -182.228385c -4.96  -3.41
iter:   9 16:55:58  -182.228159c -5.52  -3.59
iter:  10 16:58:41  -182.228528c -5.78  -3.61
iter:  11 17:01:23  -182.227392c -5.86  -3.65
iter:  12 17:04:05  -182.227561c -5.98  -3.72
iter:  13 17:06:48  -182.227121c -6.05  -3.88
iter:  14 17:09:30  -182.227106c -6.42  -3.95
iter:  15 17:12:12  -182.226996c -6.66  -4.05c
iter:  16 17:14:55  -182.227164c -6.75  -4.07c
iter:  17 17:17:37  -182.226867c -6.72  -4.09c
iter:  18 17:20:19  -182.227005c -6.71  -4.27c
iter:  19 17:23:01  -182.226888c -7.24  -4.39c
iter:  20 17:25:40  -182.226884c -7.45c -4.48c

Converged after 20 iterations.

Dipole moment: (-34.971414, -1.601563, 0.036037) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -329.015363
Potential:      +53.276455
External:        +0.000000
XC:             +99.983823
Entropy (-ST):   -3.600978
Local:           -4.671309
--------------------------
Free energy:   -184.027372
Extrapolated:  -182.226884

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.53170    1.43124
  0   473     -0.51409    1.35695
  0   474     -0.50929    1.33582
  0   475     -0.49380    1.26543

  1   472     -0.47001    1.15181
  1   473     -0.45543    1.07989
  1   474     -0.44224    1.01412
  1   475     -0.43139    0.95988


Fermi level: -0.43941

No gap

Forces in eV/Ang:
  0 Pd   -0.00845   -0.03269   -0.00069
  1 Pd    0.01423   -0.01146   -0.02087
  2 Au    0.01757   -0.01278   -0.04037
  3 Pd   -0.00305   -0.01801   -0.01129
  4 Pd   -0.00166    0.01420    0.05785
  5 Pd    0.03166   -0.04416    0.04443
  6 Pd    0.02156    0.03416    0.03424
  7 Pd    0.00720   -0.05948   -0.02549
  8 Pd    0.03236   -0.05324    0.00921
  9 Pd   -0.00970   -0.01768    0.07391
 10 Au    0.00404   -0.05270   -0.00941
 11 Pd    0.00197    0.00173    0.04180
 12 Pd    0.01955   -0.00427    0.00334
 13 Au   -0.00637   -0.00263    0.04937
 14 Au    0.00649   -0.00771    0.06335
 15 Pd   -0.00121    0.02518   -0.00467
 16 Pd    0.00422    0.01683   -0.00839
 17 Pd    0.01740    0.01754    0.03173
 18 Pd   -0.01561    0.00295    0.01122
 19 Pd    0.00392    0.01195   -0.03796
 20 Au   -0.01413   -0.00509   -0.00411
 21 Au   -0.00242   -0.03492   -0.03776
 22 Pd    0.03492   -0.01648    0.02822
 23 Pd    0.01624   -0.01510   -0.02120
 24 Pd    0.00791    0.00283   -0.03547
 25 Au    0.00142    0.02997    0.01390
 26 Pd    0.03285   -0.00579   -0.00698
 27 Pd   -0.01101   -0.00771    0.03343
 28 Au   -0.01389    0.00386    0.02677
 29 Pd    0.01042   -0.01086   -0.00521
 30 Pd    0.03210    0.00762    0.00295
 31 Pd    0.00649   -0.01502   -0.00683
 32 Pd    0.01924   -0.01473    0.01091
 33 Au   -0.00779    0.00857   -0.04256
 34 Pd   -0.02619   -0.02913    0.00000
 35 Pd    0.00107    0.00156    0.01281
 36 Pd   -0.03135   -0.02779   -0.04297
 37 Pd   -0.02902   -0.00115    0.01606
 38 Pd   -0.01832    0.00742    0.02781
 39 Pd   -0.04191    0.00146   -0.00120
 40 Pd   -0.01509    0.00094    0.00061
 41 Pd    0.00122   -0.02528   -0.05226
 42 Pd    0.00240    0.04678   -0.00130
 43 Au   -0.00638    0.00949    0.03511
 44 Pd    0.02288    0.01378    0.01992
 45 Pd    0.00932    0.01485   -0.01250
 46 Pd   -0.00971    0.01697   -0.00561
 47 Pd   -0.02012    0.01844    0.00912
 48 Pd    0.01461    0.01192    0.00816
 49 Pd    0.01028    0.04101   -0.01273
 50 Au   -0.00218    0.00592   -0.05074
 51 Au    0.00149   -0.00956   -0.04236
 52 Pd   -0.00887    0.04599   -0.00636
 53 Pd   -0.00481   -0.01388    0.00305
 54 Pd   -0.01504    0.03378   -0.00033
 55 Pd   -0.01379    0.04536    0.00245
 56 Pd    0.01453   -0.00280   -0.07071
 57 Pd   -0.01367    0.04382   -0.03853
 58 Pd   -0.03579   -0.03293   -0.06473
 59 Pd   -0.00117    0.01122   -0.00422
 60 Pd   -0.02979    0.01677    0.00518
 61 Pd    0.00179    0.01231   -0.00426
 62 Pd   -0.01342    0.00239    0.00124

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.708401    0.026406    9.991218    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108736    2.481474   10.028089    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.533626    0.007778    9.881601    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961494    2.476887   10.022655    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.358001    3.267055   12.329138    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943378    0.818382   12.304149    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.536160    3.274985   12.332535    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127295    0.842240   12.319800    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.520138    1.645416   14.612436    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.950231    4.106894   14.665232    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.373316    1.639452   14.643861    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776043    4.092702   14.685490    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.237972    4.903272   16.922552    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.833936    2.455802   17.054097    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.933820    2.449050   17.047842    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.546321    4.889844   10.026190    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.977099    7.343183    9.979767    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.360571    4.909416    9.982803    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.800818    7.358684    9.967468    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.236819    8.217533   12.304303    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.791785    5.703898   12.303452    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.390192    8.194983   12.316889    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.944920    5.694492   12.340835    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.348558    6.506974   14.706940    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.785132    9.032242   14.628666    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.216277    6.558987   14.646665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.634417    9.010566   14.632175    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.381677   -0.007846   16.965347    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.649346    7.378342   17.083891    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.518024   -0.001383   16.930120    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.769097    7.399357   16.923049    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.369839    0.014235   10.019606    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.790615    2.487751   10.030291    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.880840    0.032043    9.866281    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.300804    2.482145   10.020928    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.705573    3.273273   12.340192    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.288737    0.848030   12.318576    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.221806    3.267980   12.327826    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.802403    0.833358   12.309858    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.231387    1.645159   14.619377    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.638693    4.076865   14.600655    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.701767    1.639378   14.622511    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.120901    4.087783   14.613020    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.537278    4.934367   17.012661    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.095994    2.447188   16.921298    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.693464    4.895641   16.910037    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.306289    2.454015   16.919832    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.234736    4.905401    9.993577    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.623243    7.348862   10.023690    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.698177    4.889138   10.015462    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.100657    7.340658    9.864175    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.523968    8.184422   12.305320    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.111707    5.710012   12.317249    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.044709    8.187350   12.329477    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.659994    5.721968   12.320714    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.070846    6.550863   14.620950    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.477004    9.004498   14.631973    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.542292    6.537190   14.636791    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.965675    9.021577   14.639429    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.705901    0.012105   16.936232    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.953218    7.421657   16.916395    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.879567   -0.010257   16.930968    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.134086    7.387128   16.926023    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:29:36  -182.332548  -2.93
iter:   2 17:32:16  -182.383744  -3.47  -2.82
iter:   3 17:34:55  -182.386408c -3.79  -2.77
iter:   4 17:37:36  -182.246114c -4.33  -2.71
iter:   5 17:40:22  -182.243472c -5.09  -3.33
iter:   6 17:43:08  -182.242024c -5.20  -3.44
iter:   7 17:45:52  -182.241370c -5.22  -3.55
iter:   8 17:48:37  -182.241193c -5.71  -3.72
iter:   9 17:51:20  -182.241066c -5.84  -3.80
iter:  10 17:54:03  -182.242240c -5.86  -3.76
iter:  11 17:56:46  -182.240770c -6.06  -3.71
iter:  12 17:59:31  -182.240583c -6.55  -4.03c
iter:  13 18:02:17  -182.240582c -6.84  -4.12c
iter:  14 18:05:02  -182.240551c -6.99  -4.18c
iter:  15 18:07:48  -182.240415c -6.89  -4.26c
iter:  16 18:10:34  -182.240666c -6.99  -4.30c
iter:  17 18:13:20  -182.240471c -7.24  -4.21c
iter:  18 18:16:06  -182.240428c -7.44c -4.50c

Converged after 18 iterations.

Dipole moment: (-34.589388, -2.245029, 0.034833) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -330.975840
Potential:      +54.892774
External:        +0.000000
XC:            +100.315905
Entropy (-ST):   -3.593418
Local:           -4.676557
--------------------------
Free energy:   -184.037137
Extrapolated:  -182.240428

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.53324    1.42985
  0   473     -0.51564    1.35550
  0   474     -0.51046    1.33267
  0   475     -0.49584    1.26614

  1   472     -0.47120    1.14840
  1   473     -0.45707    1.07870
  1   474     -0.44432    1.01512
  1   475     -0.43279    0.95748


Fermi level: -0.44130

No gap

Forces in eV/Ang:
  0 Pd   -0.00243   -0.03010   -0.01621
  1 Pd    0.01248   -0.01478   -0.00297
  2 Au    0.02348   -0.00885    0.01159
  3 Pd    0.01112   -0.01497    0.01839
  4 Pd   -0.00499   -0.01174    0.04045
  5 Pd    0.03740   -0.01272    0.02197
  6 Pd    0.00535    0.00975    0.01598
  7 Pd    0.00162   -0.02219   -0.01853
  8 Pd   -0.00277   -0.04000    0.00046
  9 Pd    0.00867   -0.00107    0.06127
 10 Au    0.00421   -0.02871   -0.01022
 11 Pd    0.00295    0.01408    0.02382
 12 Pd    0.00123   -0.00644    0.02332
 13 Au   -0.01182    0.01420    0.01332
 14 Au    0.01059    0.00716    0.03297
 15 Pd    0.01218    0.02256    0.00119
 16 Pd   -0.00268    0.00882   -0.03191
 17 Pd    0.00974   -0.00544    0.04430
 18 Pd   -0.00250    0.00711    0.00174
 19 Pd    0.00592   -0.01250   -0.01715
 20 Au    0.03219   -0.01050    0.02580
 21 Au   -0.01001   -0.00685   -0.01417
 22 Pd    0.00087   -0.01931    0.02341
 23 Pd    0.01174    0.01403   -0.01094
 24 Pd   -0.00806   -0.00535   -0.01805
 25 Au   -0.02038   -0.00149   -0.01617
 26 Pd    0.02951   -0.00806   -0.01106
 27 Pd    0.00252   -0.03002    0.02703
 28 Au   -0.00448    0.00563   -0.01263
 29 Pd    0.00322   -0.00708    0.00589
 30 Pd    0.01199    0.00688    0.00979
 31 Pd    0.00469   -0.00457   -0.01409
 32 Pd   -0.00081   -0.02488    0.01095
 33 Au   -0.02193    0.01058   -0.00890
 34 Pd   -0.01742   -0.01533    0.00569
 35 Pd    0.00247    0.00015   -0.02475
 36 Pd   -0.01746   -0.00730   -0.01703
 37 Pd   -0.00957    0.00202    0.00759
 38 Pd   -0.03267    0.01371    0.01301
 39 Pd   -0.00471   -0.00564   -0.00287
 40 Pd   -0.00398    0.00429    0.00962
 41 Pd    0.00020   -0.01462   -0.03412
 42 Pd   -0.01215    0.02595   -0.00733
 43 Au    0.00594    0.01487    0.00297
 44 Pd    0.01968    0.00630    0.00798
 45 Pd    0.00974    0.02128    0.00939
 46 Pd   -0.00805    0.01335   -0.01126
 47 Pd   -0.01688    0.01532    0.02213
 48 Pd    0.01739    0.01909   -0.01485
 49 Pd   -0.00328    0.02475    0.00308
 50 Au   -0.00183    0.01460   -0.01568
 51 Au    0.00889   -0.01477   -0.01992
 52 Pd   -0.00935    0.02181    0.00451
 53 Pd   -0.01392   -0.00305   -0.00677
 54 Pd   -0.02583    0.01359   -0.00369
 55 Pd   -0.00870    0.02939   -0.00460
 56 Pd    0.01520   -0.00995   -0.03500
 57 Pd    0.00205    0.03288   -0.02225
 58 Pd   -0.02041   -0.02385   -0.03382
 59 Pd   -0.00667   -0.00333   -0.03998
 60 Pd   -0.00731    0.00110   -0.01244
 61 Pd   -0.00151    0.00658   -0.01736
 62 Pd   -0.02042    0.01675    0.00184

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.708249    0.022862    9.989029    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110696    2.480220   10.029257    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.536600    0.007032    9.873006    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962424    2.474890   10.026529    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356128    3.265119   12.339495    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947559    0.814733   12.306195    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537802    3.276753   12.337815    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129103    0.837082   12.313346    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.522472    1.639680   14.613726    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949174    4.103475   14.682571    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.373632    1.635237   14.648886    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.774981    4.093030   14.694883    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.241557    4.902469   16.923724    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.833599    2.455180   17.064511    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.934328    2.448055   17.060235    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.547816    4.892754   10.028341    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.976549    7.344032    9.975362    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.361717    4.909138    9.988434    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.800403    7.358961    9.966223    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.237200    8.217694   12.298281    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.795628    5.702222   12.308066    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.388838    8.190639   12.313878    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.946329    5.690944   12.346982    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.350270    6.505229   14.707624    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.783602    9.031443   14.622667    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.214992    6.561586   14.645789    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.639543    9.007757   14.633425    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.381864   -0.011143   16.970849    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.648618    7.379075   17.091901    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.518242   -0.002885   16.928448    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.771117    7.402612   16.922730    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.371183    0.013170   10.019760    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.791237    2.486395   10.034824    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.878074    0.033388    9.855568    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.298508    2.480668   10.023110    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.706439    3.272954   12.338764    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.284171    0.844512   12.312000    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.218611    3.268995   12.330895    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.799348    0.834410   12.310171    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.227368    1.645214   14.620129    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.637012    4.077636   14.599113    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.701824    1.636188   14.614703    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.120886    4.093015   14.612913    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.536902    4.937581   17.018686    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.098662    2.448706   16.920301    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.695129    4.898648   16.906491    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.306276    2.455682   16.915500    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.232927    4.907428    9.996231    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.625374    7.350593   10.023971    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.698267    4.892436   10.016128    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.100839    7.342529    9.851893    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.524114    8.182571   12.292724    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.110378    5.715662   12.314802    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.045060    8.185811   12.326650    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.655652    5.724479   12.321617    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.068047    6.557076   14.622233    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.480094    9.003993   14.623939    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.541754    6.541663   14.632634    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.962255    9.017492   14.629325    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.704981    0.013789   16.930236    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.950062    7.426344   16.913744    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.879883   -0.007854   16.926942    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.131124    7.390152   16.924409    ( 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 18:19:59  -182.368278  -3.02
iter:   2 18:22:38  -182.481966  -3.35  -2.78
iter:   3 18:25:24  -182.455491c -3.66  -2.65
iter:   4 18:28:10  -182.251957c -4.23  -2.65
iter:   5 18:30:54  -182.250607c -5.05  -3.35
iter:   6 18:33:40  -182.249632c -5.30  -3.45
iter:   7 18:36:25  -182.248875c -5.31  -3.55
iter:   8 18:39:12  -182.248707c -5.64  -3.72
iter:   9 18:41:59  -182.249032c -5.99  -3.85
iter:  10 18:44:42  -182.248879c -6.03  -3.84
iter:  11 18:47:24  -182.248333c -6.14  -3.74
iter:  12 18:50:09  -182.248220c -6.43  -4.05c
iter:  13 18:52:50  -182.248138c -6.77  -4.13c
iter:  14 18:55:35  -182.248104c -7.05  -4.19c
iter:  15 18:58:33  -182.248151c -7.07  -4.24c
iter:  16 19:01:24  -182.248004c -7.00  -4.28c
iter:  17 19:04:17  -182.248039c -7.13  -4.18c
iter:  18 19:07:11  -182.248013c -7.35  -4.44c
iter:  19 19:10:00  -182.248001c -7.54c -4.54c

Converged after 19 iterations.

Dipole moment: (-34.613234, -2.349965, 0.034261) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -331.664300
Potential:      +55.431615
External:        +0.000000
XC:            +100.463060
Entropy (-ST):   -3.587765
Local:           -4.684495
--------------------------
Free energy:   -184.041883
Extrapolated:  -182.248001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.53416    1.43020
  0   473     -0.51672    1.35659
  0   474     -0.51134    1.33288
  0   475     -0.49748    1.26988

  1   472     -0.47209    1.14867
  1   473     -0.45776    1.07799
  1   474     -0.44528    1.01573
  1   475     -0.43323    0.95553


Fermi level: -0.44213

No gap

Forces in eV/Ang:
  0 Pd   -0.00075   -0.01808   -0.02690
  1 Pd    0.00802   -0.00664    0.00027
  2 Au    0.01096   -0.00179    0.02975
  3 Pd    0.00777    0.00045    0.02782
  4 Pd   -0.00269    0.00721    0.03051
  5 Pd    0.00703   -0.00088    0.01670
  6 Pd   -0.00984   -0.00550    0.01541
  7 Pd   -0.00046    0.00409   -0.00327
  8 Pd   -0.02134   -0.01571   -0.00587
  9 Pd    0.01257    0.01152    0.02343
 10 Au   -0.00119   -0.00788    0.01992
 11 Pd   -0.00089    0.00292    0.01428
 12 Pd   -0.00560    0.00486    0.02346
 13 Au   -0.01348    0.01191   -0.00556
 14 Au    0.00943   -0.00135    0.01292
 15 Pd    0.01084    0.00837    0.00764
 16 Pd    0.00302   -0.00248   -0.03551
 17 Pd    0.00589   -0.00854    0.05973
 18 Pd    0.00040    0.00098    0.00586
 19 Pd    0.00336   -0.00766    0.00648
 20 Au   -0.01174   -0.00669    0.00468
 21 Au    0.00051   -0.00680   -0.02164
 22 Pd    0.00248   -0.01888    0.01517
 23 Pd   -0.00329    0.01859   -0.00353
 24 Pd    0.00623   -0.00688   -0.00594
 25 Au   -0.00688   -0.00529    0.01875
 26 Pd   -0.00125   -0.00467   -0.01543
 27 Pd    0.00745   -0.01108    0.01317
 28 Au   -0.01466   -0.00361   -0.03415
 29 Pd    0.00091    0.00445    0.00610
 30 Pd    0.00209    0.00269    0.00733
 31 Pd   -0.00152   -0.00033   -0.02901
 32 Pd   -0.00924   -0.01086    0.00493
 33 Au   -0.00752    0.00765    0.00566
 34 Pd   -0.00366   -0.00170    0.00095
 35 Pd   -0.00148    0.00477   -0.02646
 36 Pd   -0.00604    0.01199   -0.00106
 37 Pd    0.01237   -0.01531    0.00802
 38 Pd   -0.00934   -0.00005    0.01013
 39 Pd    0.02179   -0.00105   -0.01165
 40 Pd    0.01381    0.00367    0.01259
 41 Pd    0.00029    0.01049   -0.01490
 42 Pd   -0.01662    0.00278   -0.00965
 43 Au    0.00266    0.01973   -0.01057
 44 Pd    0.00885    0.00233   -0.01092
 45 Pd    0.00881    0.01390    0.01608
 46 Pd    0.00314    0.00774   -0.01589
 47 Pd   -0.00976    0.00669    0.01783
 48 Pd    0.01330    0.01013   -0.03395
 49 Pd   -0.00471    0.00687    0.00967
 50 Au   -0.00106    0.00251   -0.00208
 51 Au   -0.00114   -0.00523   -0.00891
 52 Pd   -0.01548   -0.00806    0.01164
 53 Pd   -0.01073   -0.00166   -0.00582
 54 Pd    0.01294   -0.00419   -0.00697
 55 Pd   -0.00324   -0.00528   -0.01934
 56 Pd    0.00718   -0.00604   -0.01255
 57 Pd    0.00102   -0.00146   -0.00115
 58 Pd   -0.00819    0.00082   -0.00589
 59 Pd   -0.00660   -0.00235   -0.05329
 60 Pd    0.00438   -0.00832   -0.01650
 61 Pd   -0.00292    0.00512   -0.02159
 62 Pd   -0.00343    0.01264    0.00089

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.707975    0.018583    9.984547    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.112882    2.478641   10.029546    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539360    0.006398    9.872470    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963629    2.473865   10.031708    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.355056    3.265329   12.349367    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950536    0.812505   12.309948    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537428    3.277047   12.342838    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129941    0.834453   12.309364    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.521563    1.634731   14.613931    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.950030    4.102750   14.694656    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.373542    1.631853   14.654145    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.774401    4.093411   14.701473    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.242798    4.902909   16.927323    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.831608    2.456085   17.069057    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.935737    2.447193   17.068076    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.549733    4.895441   10.030290    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.976602    7.344372    9.968834    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.363268    4.908168    9.999103    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.800109    7.359220    9.966627    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.237481    8.216859   12.295959    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.795372    5.700890   12.311044    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.388115    8.187062   12.309217    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.947822    5.687226   12.352157    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.351052    6.506595   14.706780    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.784053    9.029968   14.618409    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.213770    6.562468   14.648169    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.641808    9.005802   14.632226    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.382809   -0.013821   16.975406    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.646010    7.378817   17.091218    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.518725   -0.003032   16.928313    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.772809    7.404514   16.923662    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.371774    0.012325   10.015875    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.790606    2.484393   10.037578    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.875876    0.034771    9.851111    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.296718    2.479459   10.024059    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.706695    3.273402   12.334927    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.280935    0.843603   12.308087    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.218298    3.267567   12.333711    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796775    0.834637   12.311992    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.227541    1.645166   14.619120    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.637818    4.078788   14.599944    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.701923    1.635958   14.608473    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.118979    4.096222   14.611915    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.536850    4.941506   17.020463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.101461    2.450029   16.918462    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.697245    4.902089   16.906669    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.306535    2.457525   16.911393    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.230600    4.909344    9.999714    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.628232    7.352808   10.019625    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.697938    4.895269   10.017412    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.100971    7.343856    9.845626    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.524118    8.181040   12.284693    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.107851    5.717949   12.314800    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.044239    8.184722   12.324245    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.655107    5.725426   12.321360    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.065880    6.559499   14.620582    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.482606    9.003259   14.617651    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.541318    6.543766   14.629930    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.959194    9.015491   14.622449    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.703691    0.014551   16.920705    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.948846    7.427573   16.910850    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.879522   -0.005602   16.922322    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.129175    7.393102   16.923888    ( 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 19:14:09  -182.307169  -3.23
iter:   2 19:17:00  -182.285215  -3.69  -2.93
iter:   3 19:19:50  -182.261367c -4.41  -3.14
iter:   4 19:22:40  -182.258557c -4.85  -3.29
iter:   5 19:25:28  -182.254014c -5.26  -3.32
iter:   6 19:28:16  -182.253332c -5.46  -3.58
iter:   7 19:31:05  -182.253088c -5.56  -3.70
iter:   8 19:33:53  -182.252901c -5.89  -3.88
iter:   9 19:36:43  -182.252849c -6.29  -4.00
iter:  10 19:39:30  -182.252968c -6.19  -4.06c
iter:  11 19:42:22  -182.252958c -6.40  -3.87
iter:  12 19:45:13  -182.252630c -6.68  -4.08c
iter:  13 19:48:06  -182.252650c -6.95  -4.24c
iter:  14 19:50:57  -182.252614c -7.17  -4.29c
iter:  15 19:53:49  -182.252609c -7.24  -4.38c
iter:  16 19:56:37  -182.252551c -7.22  -4.47c
iter:  17 19:59:29  -182.252666c -7.39  -4.42c
iter:  18 20:02:20  -182.252556c -7.52c -4.48c

Converged after 18 iterations.

Dipole moment: (-34.915272, -2.348526, 0.034039) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -331.659048
Potential:      +55.410427
External:        +0.000000
XC:            +100.473472
Entropy (-ST):   -3.584302
Local:           -4.685256
--------------------------
Free energy:   -184.044706
Extrapolated:  -182.252556

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.53451    1.43121
  0   473     -0.51733    1.35876
  0   474     -0.51188    1.33481
  0   475     -0.49824    1.27292

  1   472     -0.47264    1.15088
  1   473     -0.45801    1.07869
  1   474     -0.44554    1.01652
  1   475     -0.43326    0.95513


Fermi level: -0.44224

No gap

Forces in eV/Ang:
  0 Pd    0.00030    0.00080   -0.02318
  1 Pd    0.00420    0.00320   -0.00157
  2 Au    0.00067    0.00187    0.03000
  3 Pd    0.00522    0.01031    0.03457
  4 Pd    0.00339   -0.00754    0.02012
  5 Pd   -0.00307    0.01023   -0.00001
  6 Pd   -0.00915   -0.00989    0.00662
  7 Pd   -0.01246    0.01259    0.00171
  8 Pd   -0.01551    0.01580   -0.00103
  9 Pd    0.00565    0.00997   -0.00430
 10 Au   -0.00276    0.00674    0.02695
 11 Pd    0.00580   -0.00094    0.00132
 12 Pd   -0.01038   -0.00019    0.02118
 13 Au   -0.00055    0.00973   -0.00991
 14 Au   -0.00302   -0.00005    0.00269
 15 Pd    0.00522   -0.00481    0.01578
 16 Pd   -0.00121   -0.01218   -0.02441
 17 Pd   -0.00558   -0.01178    0.03568
 18 Pd    0.01165   -0.00444    0.00045
 19 Pd    0.00519   -0.02054    0.01627
 20 Au    0.01116   -0.00231    0.02003
 21 Au   -0.00570    0.01180   -0.01080
 22 Pd   -0.02405    0.00056    0.00647
 23 Pd   -0.00969    0.01799    0.00347
 24 Pd    0.00097   -0.00908   -0.00264
 25 Au   -0.00303   -0.02130    0.00015
 26 Pd   -0.00930   -0.00015   -0.00635
 27 Pd    0.00528   -0.00422   -0.00472
 28 Au    0.00195    0.00294   -0.02780
 29 Pd    0.00055    0.00953    0.00337
 30 Pd   -0.01634    0.00152    0.00854
 31 Pd   -0.00291    0.00669   -0.01784
 32 Pd   -0.01414    0.00140    0.00979
 33 Au    0.00132   -0.00002    0.00955
 34 Pd    0.00497    0.00811   -0.00758
 35 Pd   -0.00501    0.00109   -0.01819
 36 Pd    0.01448    0.00472   -0.00030
 37 Pd    0.01077   -0.00194    0.00378
 38 Pd   -0.00312   -0.00620   -0.00276
 39 Pd    0.01971    0.00654   -0.00696
 40 Pd    0.00702    0.00946    0.00948
 41 Pd    0.00201    0.01729   -0.00224
 42 Pd   -0.00209   -0.01211    0.00079
 43 Au    0.00178    0.00836   -0.01052
 44 Pd    0.00160    0.00373   -0.01998
 45 Pd    0.00400    0.00700    0.01548
 46 Pd    0.00455    0.00461   -0.01079
 47 Pd    0.00148   -0.00217    0.01630
 48 Pd   -0.00070   -0.00138   -0.02732
 49 Pd   -0.00149   -0.00761    0.00293
 50 Au    0.00579   -0.00477    0.00409
 51 Au   -0.00105   -0.00913   -0.00578
 52 Pd    0.00417   -0.01775    0.00479
 53 Pd   -0.00398    0.00440   -0.01213
 54 Pd    0.00098   -0.00622   -0.00534
 55 Pd    0.00909   -0.01643   -0.01255
 56 Pd   -0.01160   -0.00790    0.01146
 57 Pd   -0.00359   -0.01891    0.00806
 58 Pd    0.01019    0.00871    0.00179
 59 Pd   -0.00254   -0.00124   -0.04543
 60 Pd    0.01038   -0.00682   -0.01676
 61 Pd   -0.00385    0.00109   -0.01966
 62 Pd    0.00141    0.00930   -0.01023

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    70.863    70.862   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    329.280   329.280   1.2% |
Hamiltonian:                                41.894     0.193   0.0% |
 Atomic:                                     8.318     6.610   0.0% |
  XC Correction:                             1.707     1.707   0.0% |
 Calculate atomic Hamiltonians:             25.875    25.875   0.1% |
 Communicate:                                0.031     0.031   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.096     0.096   0.0% |
 XC 3D grid:                                 7.378     7.378   0.0% |
LCAO initialization:                       260.078     0.439   0.0% |
 LCAO eigensolver:                          10.020     0.005   0.0% |
  Calculate projections:                     0.150     0.150   0.0% |
  DenseAtomicCorrection:                     0.106     0.106   0.0% |
  Distribute overlap matrix:                 0.024     0.024   0.0% |
  Orbital Layouts:                           1.292     1.292   0.0% |
  Potential matrix:                          8.354     8.354   0.0% |
  Sum over cells:                            0.089     0.089   0.0% |
 LCAO to grid:                             247.064   247.064   0.9% |
 Set positions (LCAO WFS):                   2.555     0.553   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.512     1.512   0.0% |
  ST tci:                                    0.390     0.390   0.0% |
  mktci:                                     0.097     0.097   0.0% |
PWDescriptor:                                1.147     1.147   0.0% |
Redistribute:                                0.105     0.105   0.0% |
SCF-cycle:                               26664.339  2877.550  10.5% |---|
 Davidson:                               21043.995  4066.480  14.8% |-----|
  Apply H:                                1838.551  1802.737   6.6% |--|
   HMM T:                                   35.814    35.814   0.1% |
  Subspace diag:                          3223.792     0.056   0.0% |
   calc_h_matrix:                         2207.365   582.499   2.1% ||
    Apply H:                              1624.866  1590.167   5.8% |-|
     HMM T:                                 34.699    34.699   0.1% |
   diagonalize:                             75.799    75.799   0.3% |
   rotate_psi:                             940.573   940.573   3.4% ||
  calc. matrices:                         7101.062  3633.382  13.2% |----|
   Apply H:                               3467.680  3395.038  12.4% |----|
    HMM T:                                  72.641    72.641   0.3% |
  diagonalize:                            2993.505  2993.505  10.9% |---|
  rotate_psi:                             1820.604  1820.604   6.6% |--|
 Density:                                 1798.739     0.012   0.0% |
  Atomic density matrices:                   4.409     4.409   0.0% |
  Mix:                                     685.666   685.666   2.5% ||
  Multipole moments:                         0.222     0.222   0.0% |
  Pseudo density:                         1108.430  1108.419   4.0% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              865.083     3.838   0.0% |
  Atomic:                                  150.089   111.674   0.4% |
   XC Correction:                           38.415    38.415   0.1% |
  Calculate atomic Hamiltonians:           543.655   543.655   2.0% ||
  Communicate:                               0.375     0.375   0.0% |
  Poisson:                                   1.984     1.984   0.0% |
  XC 3D grid:                              165.143   165.143   0.6% |
 Orthonormalize:                            78.972     0.004   0.0% |
  calc_s_matrix:                            14.333    14.333   0.1% |
  inverse-cholesky:                          1.044     1.044   0.0% |
  projections:                              42.953    42.953   0.2% |
  rotate_psi_s:                             20.637    20.637   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     107.630   107.630   0.4% |
-------------------------------------------------------------------
Total:                                             27475.337 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 20:03:09 2023
