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

User:   lacmarco@node030.cluster
Date:   Wed Mar 29 06:51:49 2023
Arch:   x86_64
Pid:    111665
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: -14094373.452967

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.46 MiB
  Calculator: 1152.42 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: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 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: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 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 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 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 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Au     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 06:59:27  -238.471159
iter:   2 07:01:47  -222.510352  -1.32  -1.20
iter:   3 07:04:05  -242.386559  -1.25  -1.27
iter:   4 07:06:28  -207.002335  -1.13  -1.24
iter:   5 07:08:52  -198.981582  -0.85  -1.42
iter:   6 07:11:05  -190.511200  -1.87  -1.72
iter:   7 07:13:08  -187.260940  -2.21  -1.79
iter:   8 07:15:13  -185.801943  -2.25  -1.85
iter:   9 07:17:18  -187.154770  -2.09  -1.94
iter:  10 07:19:23  -185.170856  -2.74  -1.99
iter:  11 07:21:44  -184.801155  -2.98  -2.06
iter:  12 07:23:51  -184.555637  -3.10  -2.17
iter:  13 07:25:55  -184.418491c -3.11  -2.30
iter:  14 07:28:09  -184.361066c -3.52  -2.46
iter:  15 07:30:23  -184.431403c -3.48  -2.54
iter:  16 07:32:32  -184.617549c -3.54  -2.56
iter:  17 07:34:40  -184.251778c -3.65  -2.47
iter:  18 07:36:49  -184.235810c -3.97  -2.87
iter:  19 07:38:51  -184.228678c -4.53  -3.03
iter:  20 07:41:00  -184.225452c -4.90  -3.11
iter:  21 07:43:01  -184.225848c -4.74  -3.19
iter:  22 07:45:04  -184.249213c -4.67  -3.21
iter:  23 07:47:26  -184.221379c -5.04  -3.05
iter:  24 07:49:28  -184.221072c -5.77  -3.37
iter:  25 07:51:30  -184.220753c -5.76  -3.39
iter:  26 07:53:38  -184.220681c -5.65  -3.47
iter:  27 07:55:47  -184.220504c -5.87  -3.56
iter:  28 07:57:54  -184.222007c -5.96  -3.61
iter:  29 08:00:04  -184.220531c -6.12  -3.58
iter:  30 08:02:12  -184.220364c -6.24  -3.69
iter:  31 08:04:19  -184.220612c -6.13  -3.77
iter:  32 08:06:35  -184.220510c -6.43  -3.91
iter:  33 08:08:56  -184.220428c -6.87  -3.97
iter:  34 08:11:05  -184.220672c -6.92  -4.02c
iter:  35 08:13:09  -184.220314c -6.91  -4.00
iter:  36 08:15:13  -184.220164c -6.78  -4.09c
iter:  37 08:17:24  -184.220223c -7.15  -4.19c
iter:  38 08:19:30  -184.220147c -7.65c -4.28c

Converged after 38 iterations.

Dipole moment: (-29.350453, -2.353844, 0.016199) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -303.139516
Potential:      +36.161412
External:        +0.000000
XC:             +88.724770
Entropy (-ST):   -3.426916
Local:           -4.253355
--------------------------
Free energy:   -185.933605
Extrapolated:  -184.220147

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44120    1.46131
  0   476     -0.42871    1.41074
  0   477     -0.41161    1.33726
  0   478     -0.40076    1.28833

  1   475     -0.36839    1.13408
  1   476     -0.35626    1.07414
  1   477     -0.33149    0.95044
  1   478     -0.31578    0.87255


Fermi level: -0.34141

No gap

Forces in eV/Ang:
  0 Au   -0.40057   -0.23448   -0.69355
  1 Au    0.11365    0.41250   -0.84929
  2 Au    0.41791   -0.23858   -0.65489
  3 Pd    0.19780    0.11967    0.00608
  4 Pd    0.05835   -0.08316   -0.08669
  5 Pd    0.14131    0.00625    0.21507
  6 Pd    0.18647    0.02468    0.06409
  7 Au    0.11424   -0.20638    0.68197
  8 Pd    0.01990   -0.11685    0.10991
  9 Au   -0.18219   -0.63778   -0.02768
 10 Pd   -0.11460   -0.18336   -0.06388
 11 Pd    0.39849   -0.07286   -0.31096
 12 Pd    0.20658    0.12303   -0.03213
 13 Au    0.10990   -0.17765    0.45772
 14 Au    0.04535    0.09022    0.84003
 15 Pd   -0.20517   -0.19248    0.10294
 16 Pd   -0.00707    0.03701   -0.05913
 17 Pd    0.02661   -0.04068   -0.16677
 18 Pd   -0.04828   -0.05892   -0.03115
 19 Pd   -0.03584   -0.11481    0.00905
 20 Pd    0.13735   -0.23801    0.24227
 21 Pd    0.17281    0.02067    0.04268
 22 Pd    0.14622   -0.01991    0.05201
 23 Au    0.12259   -0.20230   -0.61455
 24 Au    0.50820    0.45057    0.01320
 25 Pd    0.08660    0.04375    0.10539
 26 Pd    0.18436    0.02143   -0.06493
 27 Pd    0.00266   -0.03493   -0.06413
 28 Pd   -0.08650   -0.11509   -0.09301
 29 Pd   -0.00820   -0.00856   -0.12998
 30 Pd    0.00347    0.00799   -0.12557
 31 Pd    0.14857    0.13956    0.06651
 32 Pd    0.00931   -0.03274   -0.03709
 33 Pd   -0.05027   -0.03308   -0.03976
 34 Pd   -0.01729    0.06820   -0.17309
 35 Pd   -0.20171   -0.02195   -0.14673
 36 Au   -0.24088    0.31034    0.25751
 37 Pd   -0.14120    0.03306    0.21558
 38 Pd   -0.09281    0.02181    0.21536
 39 Au   -0.09984    0.20442   -0.00187
 40 Pd    0.15944   -0.01245    0.00795
 41 Pd   -0.04549    0.05981    0.07468
 42 Pd   -0.07882   -0.03950    0.24701
 43 Pd   -0.21295   -0.09221    0.12572
 44 Pd   -0.22283   -0.06122    0.20599
 45 Pd   -0.01344   -0.00772   -0.09668
 46 Pd   -0.02643   -0.01390   -0.10398
 47 Pd    0.13891    0.02846   -0.08102
 48 Au   -0.01039    0.00869   -0.43064
 49 Pd    0.13512    0.01690    0.07407
 50 Pd    0.05651    0.18017   -0.08026
 51 Pd   -0.11377   -0.06940   -0.02479
 52 Au   -0.02954    0.13886   -0.19902
 53 Pd   -0.28731   -0.01863   -0.08504
 54 Pd   -0.27296   -0.15913    0.09490
 55 Pd    0.02985    0.20024    0.22599
 56 Pd   -0.18128    0.01353   -0.01888
 57 Pd   -0.15772    0.07303    0.24048
 58 Au   -0.50617    0.16113    0.40022
 59 Pd    0.06885    0.34727    0.15429
 60 Pd    0.01896    0.01841   -0.08843
 61 Pd   -0.05989    0.21808    0.20156
 62 Pd    0.05012   -0.09053   -0.09330
 63 Pd   -0.07957    0.02837    0.02343

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.662215   -0.023448    9.930645    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.132401    2.498623    9.915071    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.581591   -0.023858    9.934511    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.978345    2.469339   10.000608    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.383164    3.268180   12.308164    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.972696    0.819749   12.338339    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.558448    3.278964   12.323241    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.132461    0.798486   12.385030    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541790    1.626563   14.644656    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.940346    4.031842   14.630897    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365870    1.619912   14.627277    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.835943    4.088334   14.602569    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.235516    4.927047   16.947285    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.807083    2.439607   16.996270    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.381865    4.923766   17.034501    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.938048    2.438124   16.960792    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539094    4.918445    9.994087    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961226    7.368048    9.983323    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.372501    4.908852    9.996885    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.792510    7.360636   10.000905    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.228593    8.167439   12.341060    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.813375    5.735935   12.321100    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.391952    8.189249   12.322034    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.970824    5.713639   12.255378    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.428150    6.598050   14.634986    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.804754    9.014739   14.644204    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.233294    6.555135   14.627172    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633889    9.006871   14.627252    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.368680   -0.011509   16.941196    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632802    7.371260   16.937499    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540148    0.000799   16.937941    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.810951    7.386072   16.957149    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378260   -0.003274    9.996291    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.791066    2.454064    9.996024    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.863014    0.006820    9.982691    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.263337    2.455177    9.985327    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.678183    3.307530   12.342583    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.269387    0.822430   12.338391    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205577    3.278678   12.338369    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.786110    0.839566   12.316645    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.230802    1.637003   14.634461    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.629074    4.101601   14.641134    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.694390    1.634298   14.658366    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.099741    4.086399   14.646237    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.517517    4.908622   16.971096    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.119692    2.456600   16.940830    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699629    4.913354   16.940099    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.297398    2.460218   16.942395    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.213819    4.915613    9.956936    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.647135    7.373806   10.007407    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.707923    4.932761    9.991974    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.109659    7.365176    9.997521    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.536847    8.205126   12.296930    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.092305    5.732005   12.308329    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.025091    8.175327   12.326323    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636607    5.753892   12.339432    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.034259    6.554345   14.631777    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.455380    9.017667   14.657713    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.489183    6.569106   14.673688    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965450    9.045091   14.649094    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704168    0.001841   16.941655    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.952576    7.393925   16.970653    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.869755   -0.009053   16.941168    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.113079    7.374953   16.952841    ( 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 08:22:37  -199.638810  -1.33
iter:   2 08:24:48  -234.561871  -1.21  -1.74
iter:   3 08:27:00  -188.159515  -1.81  -1.49
iter:   4 08:29:21  -185.524148  -2.36  -2.09
iter:   5 08:31:36  -185.044482  -2.98  -2.31
iter:   6 08:33:41  -185.130960  -2.90  -2.42
iter:   7 08:35:47  -184.779637c -3.43  -2.36
iter:   8 08:37:56  -184.650141  -3.36  -2.56
iter:   9 08:40:14  -184.615791c -3.87  -2.77
iter:  10 08:42:21  -184.609933c -4.41  -2.91
iter:  11 08:44:30  -184.600143c -4.70  -2.96
iter:  12 08:46:39  -184.598185c -4.67  -3.06
iter:  13 08:48:44  -184.595761c -4.59  -3.13
iter:  14 08:50:57  -184.597163c -4.99  -3.19
iter:  15 08:53:12  -184.594698c -5.13  -3.26
iter:  16 08:55:27  -184.592590c -5.49  -3.33
iter:  17 08:57:41  -184.592346c -5.44  -3.45
iter:  18 08:59:55  -184.591680c -5.64  -3.45
iter:  19 09:02:09  -184.591137c -5.86  -3.60
iter:  20 09:04:23  -184.591381c -5.82  -3.56
iter:  21 09:06:35  -184.590953c -5.79  -3.66
iter:  22 09:08:35  -184.590826c -5.75  -3.70
iter:  23 09:10:34  -184.590361c -6.20  -3.86
iter:  24 09:12:34  -184.590608c -6.50  -3.96
iter:  25 09:14:33  -184.590417c -6.92  -4.02c
iter:  26 09:16:32  -184.590685c -6.93  -4.07c
iter:  27 09:18:32  -184.590588c -6.87  -4.07c
iter:  28 09:20:32  -184.590707c -6.95  -4.15c
iter:  29 09:22:32  -184.590618c -7.14  -4.22c
iter:  30 09:24:30  -184.590804c -7.35  -4.27c
iter:  31 09:26:31  -184.590669c -7.40c -4.37c

Converged after 31 iterations.

Dipole moment: (-26.985574, 1.785614, 0.029912) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -319.785258
Potential:      +50.056301
External:        +0.000000
XC:             +91.088122
Entropy (-ST):   -3.444591
Local:           -4.227539
--------------------------
Free energy:   -186.312965
Extrapolated:  -184.590669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44622    1.44703
  0   476     -0.43626    1.40632
  0   477     -0.42145    1.34271
  0   478     -0.40647    1.27496

  1   475     -0.37994    1.14850
  1   476     -0.36052    1.05242
  1   477     -0.34371    0.96847
  1   478     -0.32701    0.88544


Fermi level: -0.35002

No gap

Forces in eV/Ang:
  0 Au    0.09741    0.09475   -0.18703
  1 Au   -0.02311   -0.10255   -0.18926
  2 Au   -0.08070    0.04607   -0.14718
  3 Pd    0.06513    0.01038    0.02042
  4 Pd    0.06933    0.02239   -0.01370
  5 Pd   -0.06261   -0.06578   -0.05603
  6 Pd   -0.15802   -0.11123   -0.12871
  7 Au   -0.01321    0.07449   -0.34130
  8 Pd   -0.03889   -0.12054    0.12991
  9 Au    0.14785    0.26494    0.15631
 10 Pd    0.09093   -0.06134    0.13381
 11 Pd   -0.04893   -0.01966    0.13408
 12 Pd    0.04039    0.04456   -0.04944
 13 Au   -0.00424   -0.01121    0.14715
 14 Au   -0.01968    0.01329    0.19537
 15 Pd   -0.04034   -0.07083    0.11671
 16 Pd   -0.04903    0.04464   -0.13023
 17 Pd   -0.02858   -0.02145   -0.16592
 18 Pd    0.08729   -0.06581   -0.15071
 19 Pd    0.00915   -0.02594    0.05082
 20 Pd    0.00924    0.01382   -0.02789
 21 Pd    0.11185   -0.04629   -0.07813
 22 Pd    0.00943    0.05486   -0.10152
 23 Au   -0.02852    0.07539    0.23868
 24 Au   -0.20152   -0.20468    0.10619
 25 Pd    0.12384    0.03043    0.17791
 26 Pd    0.11900    0.00527    0.05807
 27 Pd   -0.01909   -0.02515   -0.00019
 28 Pd   -0.07827   -0.05333   -0.01975
 29 Pd    0.00588    0.01621   -0.06580
 30 Pd    0.00876   -0.01838   -0.03742
 31 Pd    0.09854    0.06838    0.09662
 32 Pd    0.08768   -0.02044    0.02063
 33 Pd   -0.00130    0.00313   -0.05250
 34 Pd   -0.09501    0.04342   -0.10787
 35 Pd   -0.02685    0.00745    0.02345
 36 Au    0.03913   -0.13386   -0.15148
 37 Pd    0.08924    0.05005   -0.06064
 38 Pd    0.00906    0.08649   -0.08359
 39 Au   -0.00944   -0.06032   -0.00518
 40 Pd   -0.03770    0.02377    0.11183
 41 Pd   -0.02513    0.03162    0.10001
 42 Pd   -0.02426    0.05799    0.11074
 43 Pd   -0.07185   -0.02979    0.04552
 44 Pd   -0.03642   -0.04586    0.10165
 45 Pd   -0.00349   -0.01935   -0.00182
 46 Pd   -0.01303    0.02042   -0.03377
 47 Pd    0.05828    0.02509   -0.01773
 48 Au    0.03686   -0.00808   -0.16867
 49 Pd    0.05735   -0.06445    0.05077
 50 Pd   -0.04647    0.06540   -0.03828
 51 Pd   -0.03782    0.00073   -0.02244
 52 Au   -0.02678   -0.05550    0.05606
 53 Pd    0.02994    0.05065    0.03763
 54 Pd    0.00348    0.03699    0.06121
 55 Pd   -0.09894   -0.00057   -0.03372
 56 Pd   -0.11154    0.00778    0.03114
 57 Pd   -0.06160    0.08594   -0.01816
 58 Au    0.19589   -0.07785   -0.10790
 59 Pd   -0.03521    0.01214    0.00186
 60 Pd    0.04716    0.00683    0.02875
 61 Pd    0.01730    0.04705    0.06470
 62 Pd    0.01347   -0.02832   -0.01691
 63 Pd   -0.12825    0.02488    0.16554

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.665461   -0.017886    9.901743    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.131920    2.495063    9.883538    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.580237   -0.023085    9.910076    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.987732    2.472201   10.002684    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390797    3.269064   12.305491    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968809    0.813462   12.336234    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546001    3.268551   12.311742    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.132950    0.802517   12.362473    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538324    1.613052   14.658969    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.951871    4.047672   14.645639    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372919    1.611116   14.639275    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.837370    4.085296   14.610764    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.242638    4.933279   16.941988    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.808376    2.435766   17.017646    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.380657    4.926455   17.066483    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.930953    2.428266   16.973715    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.534225    4.923352    9.980531    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958864    7.365335    9.964634    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380225    4.901551    9.981775    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.792843    7.356338   10.005977    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.231620    8.165092   12.342108    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.826910    5.731762   12.314179    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.395133    8.194265   12.312987    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.969956    5.717820   12.269018    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.416467    6.585167   14.645497    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.818116    9.018370   14.663105    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.247702    6.555978   14.631803    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632078    9.003889   14.626239    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.359742   -0.018469   16.937838    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633246    7.372700   16.929098    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.541052   -0.000862   16.932363    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.822818    7.394872   16.967557    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.386914   -0.005766    9.997718    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.790161    2.453855    9.990312    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.853525    0.012092    9.969538    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.257604    2.455559    9.985329    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.678248    3.299348   12.331872    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.275860    0.827800   12.335846    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205017    3.287410   12.333594    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.783647    0.836879   12.316114    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.229614    1.639117   14.645438    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.625929    4.105597   14.651998    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.690814    1.639314   14.672943    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.089467    4.082079   14.652604    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.510528    4.903222   16.984156    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.119145    2.454602   16.939155    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.697954    4.915120   16.935210    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.305208    2.463094   16.939418    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.217235    4.914963    9.933889    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.654795    7.367813   10.013482    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704288    4.941901    9.987014    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.104225    7.364171    9.994958    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.533789    8.201892   12.299287    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.090758    5.736632   12.310663    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.021198    8.176450   12.333735    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.627467    5.756941   12.339662    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.020623    6.555310   14.634507    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.446956    9.027141   14.659678    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.500351    6.564047   14.669419    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.963099    9.051652   14.651666    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.709039    0.002789   16.943075    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.953327    7.401871   16.980057    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.871839   -0.013204   16.938081    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.099398    7.377807   16.969271    ( 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 09:29:23  -188.279428  -2.15
iter:   2 09:31:22  -205.878462  -1.72  -2.05
iter:   3 09:33:21  -185.817341  -2.22  -1.71
iter:   4 09:35:19  -184.794756  -2.91  -2.39
iter:   5 09:37:17  -184.712161  -3.65  -2.79
iter:   6 09:39:14  -184.689893c -4.02  -2.91
iter:   7 09:41:12  -184.683329c -4.59  -3.03
iter:   8 09:43:10  -184.678094c -4.56  -3.10
iter:   9 09:45:08  -184.682505c -4.89  -3.21
iter:  10 09:47:06  -184.672188c -5.01  -3.16
iter:  11 09:49:03  -184.672175c -5.45  -3.42
iter:  12 09:51:04  -184.671253c -5.63  -3.45
iter:  13 09:53:11  -184.670367c -5.50  -3.55
iter:  14 09:55:19  -184.670603c -5.67  -3.63
iter:  15 09:57:28  -184.671229c -5.95  -3.62
iter:  16 09:59:39  -184.669968c -6.06  -3.67
iter:  17 10:01:48  -184.669779c -6.30  -3.74
iter:  18 10:03:56  -184.669678c -6.22  -3.87
iter:  19 10:06:04  -184.669388c -6.42  -3.87
iter:  20 10:08:17  -184.669419c -6.55  -3.99
iter:  21 10:10:25  -184.670396c -6.13  -4.03c
iter:  22 10:12:33  -184.669360c -6.63  -3.92
iter:  23 10:14:41  -184.669476c -6.82  -4.28c
iter:  24 10:16:49  -184.669468c -7.43c -4.49c

Converged after 24 iterations.

Dipole moment: (-25.899434, 2.249909, 0.034196) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -326.353621
Potential:      +55.471380
External:        +0.000000
XC:             +92.261449
Entropy (-ST):   -3.446821
Local:           -4.325266
--------------------------
Free energy:   -186.392878
Extrapolated:  -184.669468

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45161    1.44801
  0   476     -0.44185    1.40816
  0   477     -0.42707    1.34479
  0   478     -0.40938    1.26462

  1   475     -0.38551    1.15055
  1   476     -0.36452    1.04677
  1   477     -0.35084    0.97836
  1   478     -0.33209    0.88514


Fermi level: -0.35516

No gap

Forces in eV/Ang:
  0 Au    0.04480    0.04904   -0.11817
  1 Au   -0.02294   -0.05185   -0.14123
  2 Au   -0.03235    0.01919   -0.08802
  3 Pd    0.00484   -0.01333    0.00551
  4 Pd   -0.02923    0.03613    0.05724
  5 Pd   -0.06309   -0.01700   -0.05013
  6 Pd   -0.04950   -0.01969   -0.01930
  7 Au   -0.02227    0.00561   -0.19431
  8 Pd    0.02253    0.04992   -0.03070
  9 Au    0.03352    0.02287    0.08677
 10 Pd    0.00201    0.06374    0.08877
 11 Pd   -0.07732    0.00021    0.15337
 12 Pd   -0.03608    0.01237    0.01825
 13 Au   -0.01971    0.02006    0.10965
 14 Au    0.00097    0.00315    0.13605
 15 Pd    0.01085   -0.00418    0.08220
 16 Pd   -0.00048    0.02834   -0.04211
 17 Pd   -0.02572   -0.01235   -0.06212
 18 Pd    0.00815   -0.00212   -0.05696
 19 Pd    0.01094    0.00727    0.01791
 20 Pd   -0.05569    0.08725   -0.05428
 21 Pd   -0.01395   -0.01301   -0.01272
 22 Pd   -0.00292    0.03103   -0.02579
 23 Au    0.01410   -0.00493    0.02608
 24 Au   -0.00081   -0.05303    0.07784
 25 Pd   -0.02997   -0.04382   -0.03164
 26 Pd   -0.10300    0.00323    0.02608
 27 Pd    0.00064    0.01356   -0.01741
 28 Pd   -0.04141   -0.01562    0.04371
 29 Pd    0.00455    0.02039    0.03794
 30 Pd    0.02555   -0.01525    0.08765
 31 Pd    0.02592   -0.00735    0.06895
 32 Pd    0.01485   -0.02097    0.00007
 33 Pd    0.01521   -0.00280   -0.05376
 34 Pd   -0.02223   -0.00471   -0.04263
 35 Pd    0.00874    0.00574   -0.00328
 36 Au    0.03701   -0.03859   -0.09747
 37 Pd    0.03245   -0.00754   -0.07295
 38 Pd    0.02641    0.02226   -0.05440
 39 Au    0.05507   -0.02206    0.00771
 40 Pd   -0.04594    0.04156    0.03670
 41 Pd   -0.00206   -0.02361   -0.04165
 42 Pd    0.02241    0.00624   -0.06682
 43 Pd    0.04241    0.00114   -0.03650
 44 Pd   -0.00494    0.00217    0.05200
 45 Pd    0.00883   -0.00537    0.07245
 46 Pd    0.01322    0.02738    0.03867
 47 Pd    0.00130    0.01594    0.06329
 48 Au    0.02961   -0.00839   -0.13192
 49 Pd    0.00539    0.00248    0.01657
 50 Pd   -0.01567   -0.01550   -0.01820
 51 Pd    0.00768    0.02132   -0.01201
 52 Au    0.01810    0.01184   -0.01049
 53 Pd    0.01275   -0.01395    0.03903
 54 Pd    0.04744    0.02994    0.03350
 55 Pd   -0.00774   -0.08420   -0.06193
 56 Pd    0.09335    0.01087    0.01169
 57 Pd    0.01948   -0.05928   -0.01557
 58 Au    0.00430   -0.00323    0.04750
 59 Pd    0.00914   -0.05209   -0.04865
 60 Pd    0.02094   -0.00361    0.07561
 61 Pd    0.00234   -0.00636    0.03629
 62 Pd   -0.01062   -0.01387    0.02527
 63 Pd   -0.02944   -0.01043    0.04786

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.670397   -0.010589    9.871308    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.129322    2.489139    9.848178    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.577763   -0.021576    9.885543    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.993001    2.472170   10.004229    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390095    3.273736   12.311620    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959749    0.808878   12.329979    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535793    3.262167   12.305223    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.130809    0.803619   12.331983    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540134    1.613977   14.660863    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.959632    4.053078   14.662554    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375187    1.615275   14.655226    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.829847    4.083778   14.632500    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.241662    4.937948   16.942251    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.806853    2.436002   17.042808    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.380588    4.928386   17.101271    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.928589    2.422938   16.990071    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.532297    4.929168    9.969516    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.954706    7.362448    9.948431    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383934    4.898203    9.968358    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794222    7.355052   10.010312    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.226113    8.174489   12.336635    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.831093    5.728583   12.310131    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.396755    8.200162   12.306456    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.972193    5.717600   12.274163    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.414823    6.575805   14.659867    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.819621    9.014146   14.666569    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.240429    6.556843   14.636644    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631498    9.004380   14.623185    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.350399   -0.023799   16.941874    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633972    7.375905   16.930270    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.544810   -0.003469   16.941231    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.831546    7.397973   16.981004    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.392185   -0.009673    9.998054    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.791564    2.453218    9.980796    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.846914    0.013822    9.957968    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.255491    2.456344    9.984072    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.681849    3.292884   12.316329    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281814    0.828995   12.326394    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.207802    3.293767   12.325771    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.789492    0.834081   12.316931    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.223949    1.645369   14.654479    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.624223    4.104289   14.650945    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.692014    1.641803   14.670897    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.090067    4.080096   14.650838    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.506005    4.901144   16.997121    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.120039    2.453096   16.947625    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698938    4.919347   16.937940    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.309085    2.466451   16.946270    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.222398    4.913652    9.905291    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.659140    7.365992   10.018378    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701158    4.944273    9.982285    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.102574    7.366243    9.992260    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.534886    8.203031   12.297661    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.090267    5.736406   12.316255    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.024524    8.179964   12.341501    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623178    5.748001   12.332773    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.026919    6.557193   14.636980    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.445509    9.023213   14.659688    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.502276    6.562623   14.676377    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.963820    9.049123   14.647020    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.713756    0.002768   16.953173    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.953585    7.405223   16.989538    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.871488   -0.017112   16.939764    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.089908    7.377648   16.981928    ( 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 10:19:55  -186.119819  -2.35
iter:   2 10:22:12  -187.571713  -2.33  -2.21
iter:   3 10:24:18  -186.338734  -2.63  -2.13
iter:   4 10:26:08  -184.759824  -3.51  -2.24
iter:   5 10:28:13  -184.734155  -4.17  -2.93
iter:   6 10:30:24  -184.726938c -4.34  -3.03
iter:   7 10:32:34  -184.718983c -4.72  -3.10
iter:   8 10:34:44  -184.714527c -4.65  -3.24
iter:   9 10:36:52  -184.713332c -5.24  -3.39
iter:  10 10:39:00  -184.713958c -5.33  -3.48
iter:  11 10:41:06  -184.714599c -5.44  -3.50
iter:  12 10:43:13  -184.712151c -5.81  -3.56
iter:  13 10:45:20  -184.712025c -5.96  -3.79
iter:  14 10:47:26  -184.711810c -5.98  -3.92
iter:  15 10:49:19  -184.711466c -6.40  -4.07c
iter:  16 10:51:29  -184.711412c -6.46  -4.13c
iter:  17 10:53:36  -184.711462c -6.66  -4.26c
iter:  18 10:55:44  -184.711258c -6.99  -4.22c
iter:  19 10:57:51  -184.711304c -7.30  -4.35c
iter:  20 10:59:58  -184.711293c -7.31  -4.47c
iter:  21 11:02:04  -184.711295c -7.43c -4.59c

Converged after 21 iterations.

Dipole moment: (-25.903912, 2.344577, 0.036834) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -334.189841
Potential:      +61.904445
External:        +0.000000
XC:             +93.627894
Entropy (-ST):   -3.439230
Local:           -4.334179
--------------------------
Free energy:   -186.430910
Extrapolated:  -184.711295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45582    1.44718
  0   476     -0.44698    1.41114
  0   477     -0.43231    1.34840
  0   478     -0.41403    1.26571

  1   475     -0.38917    1.14689
  1   476     -0.36884    1.04625
  1   477     -0.35534    0.97878
  1   478     -0.33497    0.87754


Fermi level: -0.35958

No gap

Forces in eV/Ang:
  0 Au   -0.02925   -0.02969   -0.06618
  1 Au    0.01296    0.02990   -0.08793
  2 Au    0.01968   -0.00304   -0.05876
  3 Pd   -0.03194   -0.01166    0.01385
  4 Pd   -0.02418   -0.02347    0.04664
  5 Pd    0.02659    0.03439   -0.01258
  6 Pd    0.03772    0.04639    0.00328
  7 Au   -0.01725   -0.00655   -0.03271
  8 Pd   -0.00577    0.03873   -0.06771
  9 Au   -0.04669   -0.03325    0.04140
 10 Pd   -0.01265    0.02904    0.00401
 11 Pd   -0.01929    0.00187    0.05328
 12 Pd   -0.02739   -0.01458    0.03479
 13 Au   -0.00874    0.00154    0.07249
 14 Au   -0.01212    0.00418    0.09111
 15 Pd    0.02040    0.03423    0.04368
 16 Pd    0.00588   -0.01798    0.03358
 17 Pd    0.00803    0.01829    0.02323
 18 Pd   -0.01861    0.02383    0.02513
 19 Pd   -0.00254    0.01620   -0.00732
 20 Pd   -0.01128    0.01275   -0.02696
 21 Pd   -0.04837    0.00048    0.01475
 22 Pd   -0.03190   -0.02614   -0.00627
 23 Au    0.00626   -0.01039   -0.04938
 24 Au    0.02056    0.01870    0.02957
 25 Pd   -0.06210    0.01985   -0.08033
 26 Pd   -0.03965   -0.00491   -0.03511
 27 Pd   -0.01133    0.02075   -0.00215
 28 Pd    0.02131    0.01794    0.03231
 29 Pd   -0.00292   -0.00458    0.02316
 30 Pd    0.00075    0.00452    0.04187
 31 Pd   -0.03257   -0.02690    0.03522
 32 Pd   -0.03396    0.00010    0.01504
 33 Pd    0.00370    0.00179    0.01250
 34 Pd    0.04690   -0.02329    0.00045
 35 Pd    0.01524   -0.00997   -0.04023
 36 Au    0.03315    0.00539   -0.03121
 37 Pd   -0.01745   -0.02283   -0.04025
 38 Pd   -0.02965   -0.02166    0.00142
 39 Au    0.00014    0.06652    0.02637
 40 Pd   -0.01004    0.00180   -0.00381
 41 Pd    0.01498   -0.00688   -0.06098
 42 Pd    0.03073   -0.03916   -0.08138
 43 Pd    0.04946   -0.00491   -0.02191
 44 Pd    0.01760    0.01394    0.01575
 45 Pd    0.00756    0.00049    0.02300
 46 Pd    0.00563    0.00487    0.01098
 47 Pd   -0.02379    0.00335    0.02494
 48 Au   -0.01425    0.00577   -0.05836
 49 Pd   -0.02488    0.03394    0.01999
 50 Pd    0.03407   -0.04115   -0.00662
 51 Pd    0.02206    0.00542    0.02101
 52 Au    0.05064   -0.01514   -0.04236
 53 Pd    0.01947   -0.02068   -0.01149
 54 Pd    0.00867   -0.01457   -0.01011
 55 Pd    0.01730   -0.00210   -0.01038
 56 Pd    0.01434   -0.02203   -0.00132
 57 Pd    0.04269   -0.02165    0.01953
 58 Au    0.00092    0.00539    0.06666
 59 Pd    0.02250   -0.01577   -0.01320
 60 Pd   -0.00428   -0.00287    0.00347
 61 Pd    0.00147   -0.02180    0.01253
 62 Pd   -0.02055    0.00645   -0.00046
 63 Pd    0.03467   -0.01003    0.00139

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.669008   -0.011318    9.851729    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.130158    2.490325    9.824543    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.578818   -0.021124    9.868982    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.991733    2.471120   10.006721    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388444    3.272032   12.318298    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960235    0.810942   12.326354    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535552    3.264473   12.301770    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.128131    0.804193   12.315860    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538999    1.616342   14.655592    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958045    4.054333   14.674370    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375730    1.618176   14.661600    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.825594    4.083171   14.645820    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.239215    4.938190   16.945610    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.805552    2.435696   17.060877    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.378717    4.929737   17.125302    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.929486    2.424374   17.001474    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.531622    4.929061    9.968732    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.954338    7.363657    9.944367    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.384057    4.899067    9.965651    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794304    7.356096   10.011330    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224019    8.177851   12.331986    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.828459    5.727081   12.309634    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.393511    8.199152   12.302340    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.973059    5.717450   12.272826    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.413810    6.572837   14.668712    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.814812    9.016509   14.661007    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.236760    6.556545   14.634277    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.629561    9.006513   14.622181    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.349432   -0.023918   16.946187    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633856    7.376292   16.931831    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.545847   -0.003790   16.947297    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.831499    7.396869   16.990273    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.390795   -0.010928   10.000382    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792196    2.453323    9.979301    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.849500    0.012253    9.953154    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.256073    2.455360    9.978970    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.687139    3.290039   12.306583    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282409    0.827452   12.318541    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.204644    3.294144   12.323026    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.790311    0.841023   12.320311    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.221044    1.647323   14.658150    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.625167    4.103920   14.645248    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.695489    1.638496   14.662955    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.094560    4.078296   14.648886    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.506165    4.901425   17.004189    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121077    2.452439   16.952020    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699529    4.921209   16.938990    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.308319    2.468120   16.950282    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.222384    4.913964    9.887916    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.658304    7.368601   10.023068    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.703964    4.941235    9.979563    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.104039    7.367234    9.993859    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.540887    8.200446   12.292800    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.092735    5.734768   12.316559    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.025874    8.179317   12.343225    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.622500    5.746282   12.329780    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.027358    6.554978   14.637923    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.449046    9.021604   14.662205    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.505943    6.561688   14.684659    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.966195    9.047494   14.644733    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.715177    0.002576   16.956080    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.954075    7.404510   16.994725    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.869193   -0.017831   16.939527    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.089573    7.376917   16.988122    ( 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 11:05:14  -185.127136  -2.88
iter:   2 11:07:24  -185.450123  -2.91  -2.49
iter:   3 11:09:34  -185.261646c -3.22  -2.45
iter:   4 11:11:43  -184.742004  -3.94  -2.43
iter:   5 11:13:53  -184.737103  -4.77  -3.20
iter:   6 11:15:59  -184.733230c -4.84  -3.29
iter:   7 11:18:08  -184.730949c -5.16  -3.40
iter:   8 11:20:19  -184.730466c -5.55  -3.59
iter:   9 11:22:29  -184.730523c -5.94  -3.64
iter:  10 11:24:36  -184.730179c -5.90  -3.75
iter:  11 11:26:47  -184.730407c -5.91  -3.71
iter:  12 11:28:53  -184.729983c -6.44  -3.89
iter:  13 11:31:03  -184.729792c -6.70  -4.03c
iter:  14 11:33:09  -184.729699c -6.96  -4.08c
iter:  15 11:35:17  -184.729789c -6.92  -4.17c
iter:  16 11:37:17  -184.729498c -7.06  -4.15c
iter:  17 11:39:21  -184.729609c -7.08  -4.29c
iter:  18 11:41:31  -184.729547c -7.04  -4.25c
iter:  19 11:43:40  -184.729513c -7.38  -4.46c
iter:  20 11:45:47  -184.729480c -7.27  -4.54c
iter:  21 11:47:54  -184.729542c -7.87c -4.73c

Converged after 21 iterations.

Dipole moment: (-25.729172, 2.776337, 0.036315) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -339.353740
Potential:      +66.259811
External:        +0.000000
XC:             +94.437082
Entropy (-ST):   -3.433297
Local:           -4.356046
--------------------------
Free energy:   -186.446190
Extrapolated:  -184.729542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45820    1.44564
  0   476     -0.44933    1.40941
  0   477     -0.43553    1.35040
  0   478     -0.41631    1.26342

  1   475     -0.39127    1.14361
  1   476     -0.37159    1.04616
  1   477     -0.35743    0.97539
  1   478     -0.33697    0.87374


Fermi level: -0.36235

No gap

Forces in eV/Ang:
  0 Au   -0.01254   -0.02823   -0.03923
  1 Au    0.01806    0.01867   -0.05636
  2 Au    0.00781    0.00115   -0.03548
  3 Pd   -0.02022   -0.00072   -0.00188
  4 Pd   -0.03273    0.00970    0.04037
  5 Pd    0.00749    0.01727    0.00397
  6 Pd    0.04270    0.03000    0.00748
  7 Au    0.01259   -0.01488   -0.02140
  8 Pd    0.00026    0.01601   -0.04102
  9 Au   -0.02970   -0.03949    0.01232
 10 Pd   -0.02338    0.01136    0.02320
 11 Pd   -0.00283    0.00215    0.03601
 12 Pd   -0.01140   -0.01465    0.02735
 13 Au   -0.00196    0.00069    0.04109
 14 Au   -0.00720    0.00019    0.06311
 15 Pd    0.00726    0.01934    0.03064
 16 Pd    0.01271   -0.01486    0.01872
 17 Pd    0.01544    0.00248    0.00476
 18 Pd   -0.01647    0.01278    0.03154
 19 Pd   -0.00223    0.00954   -0.02459
 20 Pd   -0.00545    0.00935   -0.00812
 21 Pd   -0.02728   -0.00668    0.01392
 22 Pd   -0.00481   -0.01990   -0.00174
 23 Au    0.01076   -0.02756   -0.01842
 24 Au    0.03573    0.02722    0.00923
 25 Pd   -0.03210    0.00569   -0.05294
 26 Pd   -0.02530    0.00710   -0.01974
 27 Pd   -0.00898    0.01518    0.00252
 28 Pd    0.02165    0.01558    0.02548
 29 Pd   -0.00932   -0.00814    0.01253
 30 Pd   -0.00941    0.00947    0.00353
 31 Pd   -0.02713   -0.01180    0.01005
 32 Pd   -0.01182    0.00861    0.01223
 33 Pd   -0.00515    0.00342    0.01505
 34 Pd    0.01889   -0.01094    0.00731
 35 Pd    0.00905   -0.00247   -0.04998
 36 Au   -0.00176    0.01944   -0.00242
 37 Pd   -0.02575   -0.01361   -0.02786
 38 Pd   -0.00098    0.00825    0.00591
 39 Au    0.00940   -0.01163    0.01384
 40 Pd    0.01789    0.00300    0.00712
 41 Pd    0.01628   -0.01967   -0.04120
 42 Pd    0.00409   -0.01209   -0.04546
 43 Pd    0.01431   -0.00473   -0.00914
 44 Pd    0.00653    0.00896    0.03586
 45 Pd   -0.00130    0.00008   -0.00336
 46 Pd   -0.00024   -0.01020    0.00055
 47 Pd   -0.00971   -0.00290   -0.00899
 48 Au   -0.00954    0.01067   -0.00349
 49 Pd   -0.01553    0.00778   -0.00034
 50 Pd    0.01480   -0.01322   -0.01552
 51 Pd    0.00795   -0.00377    0.00652
 52 Au   -0.00749    0.01363    0.00458
 53 Pd    0.01078   -0.00507    0.00540
 54 Pd    0.02210   -0.00306    0.01103
 55 Pd    0.00992   -0.00844   -0.01801
 56 Pd    0.01457   -0.01083   -0.00532
 57 Pd    0.02462   -0.02197   -0.00153
 58 Au   -0.02736    0.01757    0.02155
 59 Pd    0.00799   -0.00016   -0.00090
 60 Pd   -0.01175    0.00372   -0.01470
 61 Pd    0.00166   -0.00573    0.03191
 62 Pd   -0.00406    0.00827    0.00701
 63 Pd    0.03081   -0.00628    0.00218

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.663450   -0.014237    9.773416    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.133501    2.495072    9.730004    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.583036   -0.019318    9.802738    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.986658    2.466920   10.016689    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381843    3.265213   12.345012    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962180    0.819196   12.311855    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.534591    3.273698   12.287959    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.117421    0.806485   12.251367    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.534457    1.625800   14.634508    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.951695    4.059351   14.721637    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377902    1.629783   14.687099    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.808580    4.080742   14.699099    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.229428    4.939158   16.959046    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.800346    2.434472   17.133151    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.371234    4.935144   17.221428    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.933075    2.430117   17.047085    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.528920    4.928633    9.965597    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.952865    7.368497    9.928113    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.384546    4.902520    9.954819    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794635    7.360271   10.015404    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215642    8.191298   12.313390    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.817920    5.721072   12.307645    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380538    8.195111   12.285872    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.976523    5.716848   12.267480    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.409755    6.560966   14.704092    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795576    9.025963   14.638762    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222084    6.555354   14.624810    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.621813    9.015045   14.618167    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.345562   -0.024393   16.963438    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633396    7.377843   16.938076    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549997   -0.005073   16.971560    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.831311    7.392452   17.027349    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.385234   -0.015948   10.009690    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794725    2.453739    9.973318    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.859844    0.005980    9.933896    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.258401    2.451423    9.958562    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.708298    3.278661   12.267599    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284789    0.821278   12.287130    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.192014    3.295654   12.312048    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.793589    0.868790   12.333834    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.209427    1.655141   14.672834    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628947    4.102443   14.622458    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.709389    1.625266   14.631184    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112531    4.071099   14.641079    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.506805    4.902548   17.032462    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.125227    2.449814   16.969599    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.701891    4.928659   16.943188    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.305255    2.474796   16.966329    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.222331    4.915210    9.818417    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.654962    7.379038   10.041830    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.715187    4.929083    9.968675    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.109896    7.371201   10.000253    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.564890    8.190106   12.273355    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.102607    5.728218   12.317774    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.031274    8.176727   12.350120    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.619785    5.739406   12.317811    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.029115    6.546118   14.641695    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.463194    9.015167   14.672273    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.520613    6.557951   14.717785    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.975697    9.040979   14.635585    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.720859    0.001807   16.967708    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956035    7.401659   17.015474    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860013   -0.020709   16.938581    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.088232    7.373994   17.012900    ( 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 11:51:00  -191.424037  -1.66
iter:   2 11:53:11  -199.740267  -1.63  -1.89
iter:   3 11:55:30  -188.271938  -2.02  -1.79
iter:   4 11:57:45  -185.128813  -2.91  -2.11
iter:   5 11:59:53  -184.826269  -3.38  -2.51
iter:   6 12:02:06  -184.745270c -3.67  -2.62
iter:   7 12:04:12  -184.725114c -3.83  -2.74
iter:   8 12:06:17  -184.693624c -3.94  -2.86
iter:   9 12:08:21  -184.686568c -4.45  -2.98
iter:  10 12:10:26  -184.690418c -4.83  -3.09
iter:  11 12:12:33  -184.682531c -4.90  -3.05
iter:  12 12:14:40  -184.681109c -4.96  -3.22
iter:  13 12:16:48  -184.679675c -5.00  -3.35
iter:  14 12:18:55  -184.678023c -5.28  -3.46
iter:  15 12:21:02  -184.678505c -5.62  -3.63
iter:  16 12:23:07  -184.676260c -5.46  -3.56
iter:  17 12:25:19  -184.677072c -5.94  -3.82
iter:  18 12:27:25  -184.676242c -6.02  -3.75
iter:  19 12:29:35  -184.676109c -6.55  -4.03c
iter:  20 12:31:43  -184.676122c -6.31  -4.06c
iter:  21 12:33:45  -184.676256c -6.74  -4.22c
iter:  22 12:35:44  -184.676165c -6.76  -4.25c
iter:  23 12:37:41  -184.676323c -7.25  -4.31c
iter:  24 12:39:39  -184.676303c -7.33  -4.38c
iter:  25 12:41:44  -184.676319c -7.39  -4.45c
iter:  26 12:43:48  -184.676412c -7.60c -4.57c

Converged after 26 iterations.

Dipole moment: (-25.079777, 4.497046, 0.037351) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -354.739881
Potential:      +78.929127
External:        +0.000000
XC:             +97.241775
Entropy (-ST):   -3.409330
Local:           -4.402768
--------------------------
Free energy:   -186.381077
Extrapolated:  -184.676412

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46563    1.43413
  0   476     -0.45797    1.40251
  0   477     -0.44606    1.35145
  0   478     -0.42417    1.25208

  1   475     -0.39898    1.13094
  1   476     -0.38228    1.04814
  1   477     -0.36519    0.96277
  1   478     -0.34480    0.86167


Fermi level: -0.37264

No gap

Forces in eV/Ang:
  0 Au    0.06321   -0.00875    0.06010
  1 Au    0.02392   -0.04133    0.06995
  2 Au   -0.05085    0.02131    0.06383
  3 Pd    0.01524    0.03735   -0.05374
  4 Pd   -0.05954    0.13984   -0.00164
  5 Pd   -0.05678   -0.05604    0.07503
  6 Pd    0.07246   -0.03786    0.04102
  7 Au    0.12647   -0.05386    0.01670
  8 Pd    0.03530   -0.07681    0.06296
  9 Au    0.04184   -0.06934   -0.09686
 10 Pd   -0.06480   -0.07526    0.05729
 11 Pd    0.07889    0.00907   -0.09307
 12 Pd    0.04876   -0.02058   -0.02744
 13 Au    0.01729    0.00227   -0.07414
 14 Au    0.01946   -0.02297   -0.05964
 15 Pd   -0.02667   -0.03290   -0.07486
 16 Pd    0.04012   -0.01281   -0.00043
 17 Pd    0.05345   -0.05061   -0.01655
 18 Pd   -0.00700   -0.02895    0.09937
 19 Pd   -0.00033   -0.00563   -0.08180
 20 Pd    0.02473   -0.01394    0.07545
 21 Pd    0.04126   -0.01737    0.02679
 22 Pd    0.12225    0.00605    0.03088
 23 Au    0.02887   -0.09369    0.08260
 24 Au    0.09434    0.06232   -0.07172
 25 Pd    0.10132   -0.05866    0.05439
 26 Pd    0.04689    0.04314    0.03907
 27 Pd    0.00940   -0.01270    0.02748
 28 Pd    0.03369    0.01821   -0.04023
 29 Pd   -0.03555   -0.01878   -0.06491
 30 Pd   -0.04857    0.03011   -0.18248
 31 Pd   -0.01296    0.03647   -0.13544
 32 Pd    0.06719    0.04439    0.02796
 33 Pd   -0.03033    0.00727    0.05665
 34 Pd   -0.08089    0.04432    0.07263
 35 Pd   -0.00525    0.02619   -0.05899
 36 Au   -0.14192    0.07051    0.09855
 37 Pd   -0.06262    0.03213    0.04611
 38 Pd    0.11302    0.09589    0.03531
 39 Au    0.03492   -0.31044   -0.04025
 40 Pd    0.13200   -0.00570    0.01550
 41 Pd    0.00836   -0.05908    0.05476
 42 Pd   -0.11172    0.09709    0.09609
 43 Pd   -0.13341    0.00958    0.04480
 44 Pd   -0.02758   -0.00988    0.05026
 45 Pd   -0.03052   -0.00052   -0.14762
 46 Pd   -0.02433   -0.07621   -0.07366
 47 Pd    0.02861   -0.02733   -0.16664
 48 Au    0.01286    0.01921    0.20367
 49 Pd    0.01514   -0.08508   -0.07350
 50 Pd   -0.06605    0.08418   -0.01825
 51 Pd   -0.05190   -0.03776   -0.00557
 52 Au   -0.24263    0.12179    0.16597
 53 Pd   -0.03782    0.06488    0.04756
 54 Pd    0.06247    0.03497    0.06279
 55 Pd   -0.00021   -0.00855   -0.02917
 56 Pd    0.00727    0.03878   -0.02286
 57 Pd   -0.05938   -0.00793   -0.07865
 58 Au   -0.13808    0.05990   -0.13749
 59 Pd   -0.06438    0.06614    0.04794
 60 Pd   -0.03865    0.02703   -0.12597
 61 Pd    0.00647    0.04777    0.05101
 62 Pd    0.05629    0.02822    0.01089
 63 Pd    0.01837    0.01273   -0.05681

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.668021   -0.011837    9.837828    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.130751    2.491168    9.807761    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.579567   -0.020804    9.857223    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.990832    2.470374   10.008491    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387273    3.270821   12.323040    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960581    0.812407   12.323780    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535382    3.266111   12.299318    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.126230    0.804599   12.304411    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538193    1.618021   14.651850    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.956917    4.055224   14.682761    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376116    1.620237   14.666127    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.822574    4.082739   14.655278    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.237478    4.938362   16.947995    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.804627    2.435479   17.073706    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377389    4.930697   17.142366    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.930123    2.425394   17.009571    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.531142    4.928985    9.968176    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.954077    7.364516    9.941482    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.384143    4.899680    9.963728    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794363    7.356837   10.012053    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.222532    8.180238   12.328685    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.826588    5.726014   12.309281    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.391208    8.198435   12.299416    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.973674    5.717343   12.271877    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.413090    6.570730   14.674992    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.811398    9.018187   14.657058    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.234155    6.556334   14.632597    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.628186    9.008028   14.621469    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.348745   -0.024002   16.949249    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633775    7.376568   16.932940    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.546584   -0.004018   16.951604    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.831465    7.396085   16.996854    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.389808   -0.011819   10.002034    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792645    2.453396    9.978238    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.851336    0.011140    9.949735    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.256486    2.454661    9.975347    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.690895    3.288019   12.299663    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282831    0.826356   12.312965    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.202402    3.294412   12.321077    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.790893    0.845952   12.322712    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.218982    1.648711   14.660757    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.625838    4.103658   14.641202    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.697956    1.636148   14.657315    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.097750    4.077019   14.647500    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.506279    4.901624   17.009208    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121814    2.451973   16.955140    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699948    4.922532   16.939735    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.307775    2.469305   16.953130    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.222375    4.914185    9.875579    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.657711    7.370454   10.026398    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.705956    4.939078    9.977630    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.105078    7.367938    9.994994    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.545148    8.198611   12.289348    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.094488    5.733605   12.316775    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.026832    8.178857   12.344449    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.622018    5.745061   12.327656    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.027670    6.553405   14.638593    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.451557    9.020461   14.663992    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.508547    6.561025   14.690539    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.967882    9.046338   14.643109    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.716185    0.002439   16.958144    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.954423    7.404004   16.998408    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867563   -0.018342   16.939359    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.089335    7.376398   16.992520    ( 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 12:46:30  -189.034545  -1.87
iter:   2 12:48:43  -191.805736  -1.90  -1.98
iter:   3 12:50:48  -189.611007  -2.25  -1.93
iter:   4 12:52:38  -184.954906  -2.87  -2.00
iter:   5 12:54:27  -184.819363  -3.67  -2.55
iter:   6 12:56:15  -184.756244c -3.82  -2.70
iter:   7 12:58:02  -184.748202c -4.31  -2.92
iter:   8 12:59:56  -184.742911c -4.34  -2.98
iter:   9 13:01:58  -184.739609c -4.58  -3.10
iter:  10 13:03:48  -184.737348c -5.15  -3.22
iter:  11 13:05:42  -184.740277c -5.00  -3.30
iter:  12 13:07:51  -184.741598c -5.00  -3.33
iter:  13 13:09:51  -184.735148c -5.30  -3.28
iter:  14 13:11:43  -184.734834c -5.75  -3.58
iter:  15 13:13:38  -184.734733c -6.02  -3.67
iter:  16 13:15:57  -184.734703c -6.03  -3.69
iter:  17 13:18:08  -184.734821c -6.01  -3.81
iter:  18 13:20:15  -184.734768c -6.15  -3.91
iter:  19 13:22:29  -184.734772c -6.26  -3.84
iter:  20 13:24:17  -184.734705c -6.65  -4.05c
iter:  21 13:26:09  -184.734597c -6.74  -4.14c
iter:  22 13:27:59  -184.734665c -6.86  -4.18c
iter:  23 13:29:52  -184.734674c -7.22  -4.29c
iter:  24 13:31:41  -184.734617c -7.42c -4.34c

Converged after 24 iterations.

Dipole moment: (-25.607652, 3.085036, 0.037002) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -342.409005
Potential:      +68.752273
External:        +0.000000
XC:             +94.994760
Entropy (-ST):   -3.429035
Local:           -4.358127
--------------------------
Free energy:   -186.449135
Extrapolated:  -184.734617

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46036    1.44390
  0   476     -0.45153    1.40775
  0   477     -0.43830    1.35115
  0   478     -0.41868    1.26238

  1   475     -0.39339    1.14126
  1   476     -0.37416    1.04604
  1   477     -0.35943    0.97243
  1   478     -0.33906    0.87129


Fermi level: -0.36495

No gap

Forces in eV/Ang:
  0 Au    0.00316   -0.02325   -0.00986
  1 Au    0.02159    0.00503   -0.02034
  2 Au   -0.00202    0.00603   -0.00128
  3 Pd   -0.01501    0.00540   -0.00963
  4 Pd   -0.03275    0.03567    0.01577
  5 Pd   -0.00811   -0.00502    0.02775
  6 Pd    0.04523    0.00886    0.03139
  7 Au    0.03485   -0.02392    0.00608
  8 Pd    0.00786   -0.00976   -0.01389
  9 Au   -0.00834   -0.04556   -0.02214
 10 Pd   -0.02390   -0.00907    0.00536
 11 Pd    0.02494    0.00370   -0.03481
 12 Pd    0.00120   -0.02087   -0.00222
 13 Au    0.00434    0.00598    0.00162
 14 Au    0.00886   -0.00929    0.02399
 15 Pd    0.00433    0.00474   -0.02549
 16 Pd    0.01545   -0.01992    0.01986
 17 Pd    0.02444   -0.00414    0.01595
 18 Pd   -0.00489   -0.00061    0.05891
 19 Pd    0.00339    0.00272   -0.02888
 20 Pd    0.00605   -0.00523    0.02203
 21 Pd   -0.00037   -0.00298    0.02059
 22 Pd    0.03047   -0.00595    0.02488
 23 Au    0.01241   -0.04045    0.00258
 24 Au    0.04898    0.03056   -0.01771
 25 Pd    0.00871   -0.00984   -0.02169
 26 Pd    0.00113    0.00996   -0.00826
 27 Pd    0.00080    0.00072    0.00234
 28 Pd    0.02513    0.01654   -0.00371
 29 Pd   -0.01454   -0.00765   -0.01049
 30 Pd   -0.02318    0.01340   -0.04914
 31 Pd   -0.02184   -0.00118   -0.04453
 32 Pd    0.00127    0.01364    0.01779
 33 Pd   -0.00697    0.01046    0.03098
 34 Pd   -0.00307    0.00396    0.03470
 35 Pd    0.00362    0.00798   -0.03373
 36 Au   -0.03290    0.03031    0.02688
 37 Pd   -0.02846   -0.00013    0.01720
 38 Pd    0.02996    0.02595    0.02432
 39 Au    0.01115   -0.07365    0.00320
 40 Pd    0.04038   -0.00419   -0.00341
 41 Pd    0.00887   -0.01963   -0.00899
 42 Pd   -0.02509    0.01679    0.00491
 43 Pd   -0.03113    0.00226   -0.00517
 44 Pd   -0.00292    0.00250    0.01539
 45 Pd   -0.01489   -0.00376   -0.04405
 46 Pd   -0.00571   -0.02999   -0.02063
 47 Pd   -0.00139   -0.01181   -0.05683
 48 Au   -0.00904    0.01010    0.05370
 49 Pd   -0.01141   -0.01260   -0.01611
 50 Pd   -0.01007    0.00841   -0.00374
 51 Pd   -0.00956   -0.00899    0.01053
 52 Au   -0.05683    0.03524    0.03980
 53 Pd   -0.01146    0.01279    0.01914
 54 Pd    0.02184    0.00286    0.01569
 55 Pd    0.00760   -0.00076   -0.00462
 56 Pd    0.01033    0.00540   -0.01892
 57 Pd   -0.00397   -0.01446   -0.02573
 58 Au   -0.05329    0.02771   -0.01967
 59 Pd   -0.01417    0.02138    0.00438
 60 Pd   -0.01612    0.01378   -0.04545
 61 Pd    0.00651    0.00756    0.01518
 62 Pd    0.01427    0.02146   -0.00248
 63 Pd    0.02169   -0.00200   -0.03172

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.668469   -0.013793    9.841010    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.132394    2.491409    9.810869    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.579046   -0.020200    9.860455    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.989169    2.470707   10.007495    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.384807    3.273451   12.323583    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960355    0.812207   12.326278    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539343    3.267068   12.302309    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.129061    0.802877   12.307060    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538741    1.617264   14.650794    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.956042    4.051965   14.679286    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374209    1.619353   14.665190    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.824754    4.083247   14.650786    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.237514    4.936295   16.947669    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.805003    2.436154   17.070604    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.378136    4.929674   17.139558    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.930808    2.426260   17.005761    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.532514    4.927041    9.970553    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956210    7.364365    9.944216    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383551    4.899887    9.969334    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794571    7.357210   10.009480    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.223296    8.179329   12.330712    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.826204    5.726067   12.311121    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.393456    8.197672   12.301951    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.974302    5.714474   12.272458    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.416488    6.573382   14.672162    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.812101    9.017495   14.655310    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.234644    6.557033   14.631853    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.628402    9.007979   14.621972    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.351443   -0.022239   16.948578    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632630    7.375763   16.932151    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.544505   -0.002812   16.947094    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.829036    7.395674   16.991944    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.389611   -0.010410   10.003274    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792046    2.454269    9.981361    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.851420    0.011329    9.953645    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.257110    2.455304    9.973304    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.688107    3.290601   12.303022    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.280374    0.826302   12.315104    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.204814    3.295921   12.323370    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.791456    0.839861   12.322712    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.222427    1.647891   14.659661    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.626633    4.102173   14.640785    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.695858    1.637496   14.657948    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.095345    4.077541   14.647162    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.506604    4.902019   17.008880    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.120574    2.451835   16.951094    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699451    4.919869   16.938059    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.307285    2.468050   16.948217    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.221358    4.915015    9.883070    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.656432    7.369456   10.024476    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.705168    4.939513    9.977908    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.104512    7.367144    9.995913    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.540419    8.201251   12.292995    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.093821    5.734697   12.317960    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.028539    8.179068   12.344929    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.622912    5.745426   12.327654    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.028302    6.553812   14.636943    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.451347    9.019571   14.661597    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.504645    6.563133   14.687686    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.966546    9.047815   14.643686    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.714531    0.003483   16.953955    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.954940    7.404141   16.998412    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868748   -0.016294   16.939195    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.091754    7.376255   16.988843    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:34:19  -185.017915  -3.40
iter:   2 13:36:00  -187.688289  -2.85  -2.61
iter:   3 13:38:07  -184.769100  -3.18  -2.08
iter:   4 13:39:57  -184.738380  -4.48  -3.07
iter:   5 13:41:47  -184.738294c -5.25  -3.45
iter:   6 13:44:06  -184.737639c -5.77  -3.59
iter:   7 13:46:03  -184.737496c -5.90  -3.68
iter:   8 13:47:48  -184.737428c -5.84  -3.80
iter:   9 13:49:34  -184.737422c -6.19  -3.95
iter:  10 13:51:19  -184.737142c -6.61  -4.05c
iter:  11 13:53:05  -184.738007c -6.49  -4.07c
iter:  12 13:54:56  -184.737104c -6.54  -3.88
iter:  13 13:56:43  -184.736987c -6.94  -4.29c
iter:  14 13:58:27  -184.736956c -7.35  -4.37c
iter:  15 14:00:11  -184.736965c -7.56c -4.45c

Converged after 15 iterations.

Dipole moment: (-26.096655, 2.575191, 0.036968) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -339.918512
Potential:      +66.633142
External:        +0.000000
XC:             +94.632033
Entropy (-ST):   -3.429864
Local:           -4.368696
--------------------------
Free energy:   -186.451897
Extrapolated:  -184.736965

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45885    1.44496
  0   476     -0.44978    1.40789
  0   477     -0.43627    1.35005
  0   478     -0.41681    1.26195

  1   475     -0.39197    1.14305
  1   476     -0.37247    1.04649
  1   477     -0.35755    0.97195
  1   478     -0.33739    0.87184


Fermi level: -0.36317

No gap

Forces in eV/Ang:
  0 Au   -0.00715   -0.00442   -0.01416
  1 Au   -0.00434    0.00626   -0.01658
  2 Au    0.00695   -0.00206   -0.01670
  3 Pd    0.00616   -0.00254   -0.00958
  4 Pd    0.02029   -0.03230    0.01972
  5 Pd    0.01579    0.00422   -0.00879
  6 Pd   -0.01421   -0.00052   -0.00633
  7 Au   -0.00936    0.01583   -0.02414
  8 Pd   -0.00914    0.00277   -0.00986
  9 Au   -0.01174    0.01617    0.03180
 10 Pd    0.00980   -0.00260    0.01833
 11 Pd   -0.00353   -0.00676    0.02356
 12 Pd    0.00019    0.00093    0.01215
 13 Au   -0.00318   -0.00016    0.01916
 14 Au   -0.01031    0.00300    0.02293
 15 Pd   -0.00530    0.00345    0.02233
 16 Pd    0.00309    0.00679    0.00847
 17 Pd   -0.00299   -0.00467    0.01941
 18 Pd   -0.00296    0.00269    0.01111
 19 Pd   -0.00092    0.00235   -0.02202
 20 Pd    0.01073   -0.00345   -0.02141
 21 Pd   -0.00502    0.00231    0.00204
 22 Pd   -0.02230   -0.00976   -0.01643
 23 Au   -0.01174    0.03093    0.01196
 24 Au   -0.01877   -0.00185    0.01276
 25 Pd   -0.01008    0.00977   -0.01819
 26 Pd    0.00953   -0.00265    0.00776
 27 Pd    0.00452    0.00055    0.01718
 28 Pd    0.00631   -0.00121    0.01355
 29 Pd   -0.00401   -0.00216   -0.00102
 30 Pd   -0.00254    0.00289   -0.00811
 31 Pd   -0.00663    0.00027    0.00379
 32 Pd   -0.00418    0.00985    0.00961
 33 Pd   -0.00369   -0.00118    0.02650
 34 Pd    0.00879   -0.00165    0.00240
 35 Pd    0.00705   -0.00350   -0.03229
 36 Au    0.01632   -0.01383   -0.02725
 37 Pd    0.01061    0.00308   -0.03532
 38 Pd   -0.01916   -0.01795   -0.00626
 39 Au   -0.01168    0.03534    0.00546
 40 Pd   -0.01663    0.00620   -0.00234
 41 Pd   -0.00523    0.00825   -0.00501
 42 Pd    0.01415   -0.00969   -0.04299
 43 Pd    0.01748    0.00131    0.00321
 44 Pd    0.00536    0.00665    0.01432
 45 Pd    0.00921    0.00039   -0.00757
 46 Pd   -0.00188    0.00252   -0.00238
 47 Pd   -0.00455    0.00223   -0.00268
 48 Au   -0.00534   -0.00023    0.01291
 49 Pd   -0.00295    0.00714   -0.00249
 50 Pd    0.00954   -0.00554   -0.01253
 51 Pd    0.01071   -0.00824    0.00492
 52 Au    0.02789   -0.02276   -0.01010
 53 Pd    0.01374   -0.00852   -0.01576
 54 Pd   -0.01798   -0.00575   -0.00666
 55 Pd    0.00394    0.01171   -0.01889
 56 Pd   -0.01408   -0.00283    0.01754
 57 Pd   -0.00613    0.00919    0.03220
 58 Au    0.02197   -0.01209    0.01596
 59 Pd    0.00555   -0.01636    0.00084
 60 Pd   -0.00016   -0.00259   -0.00895
 61 Pd   -0.00070   -0.00866    0.01167
 62 Pd   -0.00669   -0.00235    0.01204
 63 Pd    0.00579   -0.00162    0.00261

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    57.396    57.396   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    274.830   274.830   1.1% |
Hamiltonian:                                42.841     0.149   0.0% |
 Atomic:                                    13.474    11.298   0.0% |
  XC Correction:                             2.176     2.176   0.0% |
 Calculate atomic Hamiltonians:             21.762    21.762   0.1% |
 Communicate:                                0.022     0.022   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.080     0.080   0.0% |
 XC 3D grid:                                 7.351     7.351   0.0% |
LCAO initialization:                       217.330     0.326   0.0% |
 LCAO eigensolver:                           8.514     0.004   0.0% |
  Calculate projections:                     0.109     0.109   0.0% |
  DenseAtomicCorrection:                     0.080     0.080   0.0% |
  Distribute overlap matrix:                 0.018     0.018   0.0% |
  Orbital Layouts:                           0.882     0.882   0.0% |
  Potential matrix:                          7.335     7.335   0.0% |
  Sum over cells:                            0.087     0.087   0.0% |
 LCAO to grid:                             206.578   206.578   0.8% |
 Set positions (LCAO WFS):                   1.912     0.406   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.102     1.102   0.0% |
  ST tci:                                    0.325     0.325   0.0% |
  mktci:                                     0.076     0.076   0.0% |
PWDescriptor:                                0.960     0.960   0.0% |
Redistribute:                                0.095     0.095   0.0% |
SCF-cycle:                               25033.862   978.201   3.8% |-|
 Davidson:                               21404.518  4151.732  16.1% |-----|
  Apply H:                                1798.276  1762.465   6.8% |--|
   HMM T:                                   35.811    35.811   0.1% |
  Subspace diag:                          3456.680     0.054   0.0% |
   calc_h_matrix:                         2441.805   656.448   2.6% ||
    Apply H:                              1785.356  1748.162   6.8% |--|
     HMM T:                                 37.195    37.195   0.1% |
   diagonalize:                             82.415    82.415   0.3% |
   rotate_psi:                             932.406   932.406   3.6% ||
  calc. matrices:                         7639.875  4069.148  15.8% |-----|
   Apply H:                               3570.727  3498.719  13.6% |----|
    HMM T:                                  72.009    72.009   0.3% |
  diagonalize:                            2593.738  2593.738  10.1% |---|
  rotate_psi:                             1764.217  1764.217   6.9% |--|
 Density:                                 1736.475     0.010   0.0% |
  Atomic density matrices:                   9.843     9.843   0.0% |
  Mix:                                     674.587   674.587   2.6% ||
  Multipole moments:                         0.200     0.200   0.0% |
  Pseudo density:                         1051.835  1051.826   4.1% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              841.462     3.965   0.0% |
  Atomic:                                  137.792    84.343   0.3% |
   XC Correction:                           53.449    53.449   0.2% |
  Calculate atomic Hamiltonians:           510.175   510.175   2.0% ||
  Communicate:                               0.833     0.833   0.0% |
  Poisson:                                   2.016     2.016   0.0% |
  XC 3D grid:                              186.680   186.680   0.7% |
 Orthonormalize:                            73.206     0.004   0.0% |
  calc_s_matrix:                            13.235    13.235   0.1% |
  inverse-cholesky:                          1.023     1.023   0.0% |
  projections:                              39.809    39.809   0.2% |
  rotate_psi_s:                             19.135    19.135   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     105.095   105.095   0.4% |
-------------------------------------------------------------------
Total:                                             25732.410 100.0%

Memory usage: 2.08 GiB
Date: Wed Mar 29 14:00:41 2023
