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

User:   lacmarco@node431.cluster
Date:   Mon Mar 27 12:46:44 2023
Arch:   x86_64
Pid:    39824
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -13577760.494947

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 251.43 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:54:37  -234.267550
iter:   2 12:57:40  -217.472777  -1.33  -1.20
iter:   3 13:00:41  -201.567930  -1.21  -1.27
iter:   4 13:03:39  -202.425048  -0.71  -1.38
iter:   5 13:06:42  -191.806650  -1.49  -1.62
iter:   6 13:09:49  -184.692526  -2.06  -1.76
iter:   7 13:12:54  -183.095880  -2.27  -1.84
iter:   8 13:16:01  -182.441947  -2.47  -1.90
iter:   9 13:19:05  -181.648396  -2.38  -1.99
iter:  10 13:22:09  -181.433881  -2.82  -2.11
iter:  11 13:25:16  -181.337685c -3.00  -2.18
iter:  12 13:28:21  -181.192319c -3.32  -2.26
iter:  13 13:31:28  -180.889169c -2.85  -2.33
iter:  14 13:34:31  -180.845089c -3.39  -2.50
iter:  15 13:37:33  -180.819389c -3.84  -2.61
iter:  16 13:40:36  -180.793322c -4.14  -2.66
iter:  17 13:43:41  -180.792674c -4.10  -2.73
iter:  18 13:46:45  -180.771131c -4.13  -2.79
iter:  19 13:49:47  -180.755052c -4.43  -2.94
iter:  20 13:53:00  -180.752530c -4.88  -3.09
iter:  21 13:56:22  -180.752453c -4.92  -3.16
iter:  22 13:59:28  -180.753119c -4.82  -3.22
iter:  23 14:02:32  -180.747652c -5.01  -3.25
iter:  24 14:05:35  -180.746606c -5.50  -3.40
iter:  25 14:08:40  -180.746150c -6.00  -3.48
iter:  26 14:11:41  -180.746020c -5.96  -3.51
iter:  27 14:14:46  -180.746490c -5.78  -3.55
iter:  28 14:17:53  -180.746373c -5.92  -3.58
iter:  29 14:20:59  -180.746173c -6.31  -3.62
iter:  30 14:24:05  -180.746333c -6.56  -3.66
iter:  31 14:27:11  -180.746283c -6.50  -3.72
iter:  32 14:30:16  -180.746331c -6.42  -3.76
iter:  33 14:33:23  -180.746407c -6.70  -3.88
iter:  34 14:36:28  -180.746333c -6.82  -3.94
iter:  35 14:39:35  -180.746210c -6.78  -4.01c
iter:  36 14:42:39  -180.746231c -6.58  -4.04c
iter:  37 14:45:46  -180.746043c -6.88  -4.14c
iter:  38 14:48:50  -180.745970c -7.26  -4.27c
iter:  39 14:51:57  -180.745952c -7.68c -4.36c

Converged after 39 iterations.

Dipole moment: (-29.098888, 0.917761, 0.069431) |e|*Ang

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

Kinetic:       -304.935360
Potential:      +39.167532
External:        +0.000000
XC:             +91.221802
Entropy (-ST):   -3.483470
Local:           -4.458191
--------------------------
Free energy:   -182.487687
Extrapolated:  -180.745952

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49663    1.43658
  0   470     -0.49076    1.41255
  0   471     -0.47267    1.33478
  0   472     -0.46677    1.30836

  1   469     -0.43757    1.17103
  1   470     -0.41661    1.06779
  1   471     -0.41096    1.03964
  1   472     -0.40518    1.01075


Fermi level: -0.40303

No gap

Forces in eV/Ang:
  0 Au    0.10191    0.17398   -0.44382
  1 Pd   -0.02257    0.03757   -0.05710
  2 Pd    0.14634   -0.03622    0.07579
  3 Pd   -0.00729   -0.17514   -0.05182
  4 Pd    0.00857   -0.30664    0.05626
  5 Pd    0.16678   -0.19495   -0.10116
  6 Au    0.08317   -0.08693   -0.20873
  7 Pd   -0.03829   -0.13759    0.05759
  8 Au    0.17615   -0.20391   -0.00873
  9 Pd    0.15871    0.26697    0.33033
 10 Pd   -0.06206   -0.07715    0.01556
 11 Au   -0.37442    0.18647    0.58285
 12 Pd    0.17631    0.06950   -0.11935
 13 Pd   -0.03820   -0.11469    0.01131
 14 Pd    0.15971   -0.02340   -0.08640
 15 Pd   -0.11034   -0.04807   -0.20406
 16 Au   -0.19567    0.01529   -0.50352
 17 Au   -0.00077   -0.23148   -0.64574
 18 Pd    0.26769    0.10804   -0.12754
 19 Pd    0.02856    0.30137    0.09131
 20 Au   -0.04212    0.19902    0.06057
 21 Pd    0.11130    0.10566    0.18591
 22 Pd   -0.05335    0.05615    0.35044
 23 Pd   -0.08168   -0.11823    0.32014
 24 Pd    0.09892   -0.19867   -0.04383
 25 Pd    0.01097    0.20377    0.28757
 26 Pd    0.06401   -0.12098   -0.07093
 27 Pd   -0.05993    0.13038   -0.06282
 28 Pd   -0.17737   -0.01733   -0.09446
 29 Pd    0.04578   -0.21984    0.05463
 30 Pd    0.04776    0.10508   -0.21434
 31 Pd   -0.00209   -0.02053    0.10508
 32 Pd    0.07350   -0.13140    0.09993
 33 Pd   -0.20618    0.11786    0.08533
 34 Pd   -0.04474    0.10151    0.05997
 35 Pd   -0.18621   -0.24756    0.06991
 36 Pd   -0.04063    0.13932   -0.07925
 37 Pd    0.11377   -0.29052   -0.29755
 38 Pd   -0.10462   -0.05165   -0.14146
 39 Au   -0.02297    0.01291    0.02175
 40 Pd    0.20928    0.06377    0.09499
 41 Pd   -0.03880    0.09562   -0.20905
 42 Pd   -0.11578    0.19160    0.08831
 43 Pd    0.06510    0.02187   -0.18974
 44 Au   -0.11494    0.07288    0.61037
 45 Pd   -0.14945   -0.01167   -0.04630
 46 Pd   -0.05599    0.05955    0.09576
 47 Pd    0.13980   -0.07424   -0.18320
 48 Pd   -0.01679    0.11657   -0.05772
 49 Pd   -0.01702   -0.09242   -0.16894
 50 Pd   -0.12672    0.09638   -0.06586
 51 Pd   -0.12698    0.13925    0.06456
 52 Au    0.08821    0.17872    0.00679
 53 Pd    0.00082    0.32276    0.07280
 54 Au    0.03035   -0.00771   -0.02175
 55 Pd   -0.11005    0.04272    0.09552
 56 Pd   -0.27011    0.00111   -0.19415
 57 Pd    0.16101   -0.17845    0.01527
 58 Au    0.14548   -0.21806   -0.01771
 59 Pd    0.01257   -0.13322    0.07976
 60 Pd    0.10309   -0.01344   -0.08513
 61 Pd   -0.00776    0.06471    0.19581
 62 Au    0.01229   -0.01437    0.42310

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.712463    0.017398    9.955618    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118780    2.461129    9.994290    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.554435   -0.003622   10.007579    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957836    2.439858    9.994818    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.378186    3.245832   12.322459    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975243    0.799629   12.306716    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.548118    3.267803   12.295960    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117207    0.805365   12.322592    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.557416    1.617857   14.632792    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.974436    4.122317   14.666698    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371124    1.630533   14.635221    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.758652    4.114267   14.691951    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.232489    4.921695   16.938563    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792273    2.445903   16.951629    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.974536    2.455032   16.941858    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.528766    4.909937    9.979594    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.938998    7.373645    9.949648    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.377252    4.891596    9.935426    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.822862    7.382920    9.987246    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.217714    8.221378   12.325963    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.791882    5.753770   12.322890    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.388459    8.201807   12.335424    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.953230    5.739483   12.351876    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.369161    6.541169   14.665679    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.805986    8.990497   14.629282    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.215955    6.573369   14.662423    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.640023    8.998266   14.626572    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.371336    0.013038   16.944216    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.615886    7.370383   16.941052    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.544379   -0.021984   16.955961    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.800870    7.382624   16.929064    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377120   -0.002053   10.010508    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.803444    2.444232   10.009993    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.844125    0.011786   10.008533    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.279033    2.467523   10.005997    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.683651    3.251740   12.323824    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.279444    0.833056   12.308907    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.226235    3.247444   12.287078    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.785632    0.813959   12.302687    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.212561    1.639539   14.635840    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.654550    4.101997   14.643164    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.698391    1.647810   14.612760    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.109458    4.114780   14.642496    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.546311    4.916931   16.931524    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.109542    2.464660   17.011535    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.687326    4.913577   16.945868    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.277909    2.463327   16.960074    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.228838    4.907320    9.981680    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.631944    7.383773    9.994228    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.700570    4.905502    9.983106    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.108364    7.381754    9.993414    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.527103    8.205165   12.323289    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.129857    5.751740   12.317511    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052469    8.223516   12.324113    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.636657    5.733097   12.314657    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.041382    6.557264   14.643217    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.444140    9.010475   14.614250    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.555902    6.535148   14.635192    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.973113    8.988559   14.631894    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.703528   -0.013322   16.958473    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.968874    7.370773   16.941985    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.863967    0.006471   16.970079    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.122266    7.370679   16.992807    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:57:32  -187.879692  -1.59
iter:   2 15:00:40  -200.693962  -1.59  -1.91
iter:   3 15:03:48  -183.708128  -2.03  -1.71
iter:   4 15:06:58  -181.875847  -2.74  -2.15
iter:   5 15:10:08  -181.364705  -3.05  -2.34
iter:   6 15:13:17  -181.147497  -3.52  -2.49
iter:   7 15:16:25  -181.092659c -3.76  -2.67
iter:   8 15:19:37  -181.057581c -3.77  -2.78
iter:   9 15:22:44  -181.047268c -3.95  -2.93
iter:  10 15:25:48  -181.046605c -4.54  -3.06
iter:  11 15:28:55  -181.049676c -4.82  -3.10
iter:  12 15:31:57  -181.040559c -5.11  -3.09
iter:  13 15:35:05  -181.038656c -5.03  -3.20
iter:  14 15:38:13  -181.037710c -5.04  -3.32
iter:  15 15:41:19  -181.036877c -5.35  -3.40
iter:  16 15:44:26  -181.037052c -5.71  -3.49
iter:  17 15:47:33  -181.038208c -5.60  -3.51
iter:  18 15:50:39  -181.036838c -5.69  -3.47
iter:  19 15:53:43  -181.035819c -5.59  -3.56
iter:  20 15:56:51  -181.035548c -6.04  -3.80
iter:  21 15:59:57  -181.035503c -6.32  -3.87
iter:  22 16:03:04  -181.035540c -6.57  -3.93
iter:  23 16:06:16  -181.035995c -6.19  -3.98
iter:  24 16:09:20  -181.035608c -6.54  -3.88
iter:  25 16:12:28  -181.035678c -6.78  -4.06c
iter:  26 16:15:37  -181.035693c -7.04  -4.17c
iter:  27 16:18:43  -181.035766c -7.28  -4.22c
iter:  28 16:21:52  -181.035836c -7.21  -4.26c
iter:  29 16:24:59  -181.035951c -7.27  -4.33c
iter:  30 16:28:10  -181.035919c -7.27  -4.30c
iter:  31 16:31:19  -181.035945c -7.61c -4.30c

Converged after 31 iterations.

Dipole moment: (-30.167879, -0.793809, 0.072569) |e|*Ang

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

Kinetic:       -314.993694
Potential:      +47.217274
External:        +0.000000
XC:             +92.920233
Entropy (-ST):   -3.485785
Local:           -4.436865
--------------------------
Free energy:   -182.778837
Extrapolated:  -181.035945

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49863    1.42413
  0   470     -0.49090    1.39193
  0   471     -0.47498    1.32254
  0   472     -0.46596    1.28156

  1   469     -0.44410    1.17815
  1   470     -0.42277    1.07327
  1   471     -0.41619    1.04048
  1   472     -0.41023    1.01074


Fermi level: -0.40809

No gap

Forces in eV/Ang:
  0 Au   -0.00007    0.01519   -0.22195
  1 Pd   -0.02215    0.01055   -0.03306
  2 Pd    0.06148    0.01691    0.02598
  3 Pd    0.01147   -0.11157   -0.07570
  4 Pd    0.07241    0.00352    0.04526
  5 Pd    0.02758   -0.02642   -0.01662
  6 Au    0.00090   -0.02207    0.04867
  7 Pd   -0.01730   -0.02995   -0.01867
  8 Au   -0.05172    0.05887    0.07581
  9 Pd   -0.04539   -0.01432    0.14367
 10 Pd    0.01099   -0.01383   -0.03658
 11 Au   -0.02478    0.07224    0.17711
 12 Pd    0.11546    0.02135   -0.00194
 13 Pd    0.00922   -0.09616    0.06294
 14 Pd    0.01671   -0.01583   -0.04850
 15 Pd   -0.03352    0.00296   -0.09095
 16 Au    0.00038    0.00124   -0.15124
 17 Au   -0.00011   -0.04350   -0.20923
 18 Pd    0.06183    0.02706   -0.01952
 19 Pd    0.05785    0.04751    0.03462
 20 Au   -0.03497   -0.07187   -0.01781
 21 Pd   -0.04188    0.04705   -0.13491
 22 Pd    0.10061    0.02408   -0.05025
 23 Pd    0.02239   -0.04953    0.18924
 24 Pd    0.03614   -0.01892    0.02073
 25 Pd   -0.00679   -0.00673   -0.01615
 26 Pd    0.02177   -0.05301    0.00439
 27 Pd   -0.02094    0.00733   -0.05683
 28 Pd   -0.01638    0.02247    0.00668
 29 Pd    0.00656   -0.05421    0.00856
 30 Pd   -0.00659    0.05242   -0.04505
 31 Pd   -0.00674   -0.01964   -0.02223
 32 Pd    0.00251   -0.05184    0.00086
 33 Pd   -0.04461    0.04322    0.04093
 34 Pd    0.01940    0.02663   -0.07140
 35 Pd    0.04851   -0.00096    0.01255
 36 Pd   -0.01490   -0.09554   -0.07764
 37 Pd   -0.11357    0.02976    0.04862
 38 Pd    0.00489    0.01040    0.02049
 39 Au   -0.03984    0.01701   -0.01322
 40 Pd   -0.07872    0.02553   -0.03700
 41 Pd    0.08562   -0.00126    0.05927
 42 Pd    0.05346   -0.05625    0.00842
 43 Pd    0.01000   -0.00507   -0.06745
 44 Au   -0.00034   -0.03735    0.23864
 45 Pd   -0.04317    0.03433    0.02972
 46 Pd   -0.03150   -0.00930    0.03904
 47 Pd    0.02866   -0.00042   -0.07321
 48 Pd    0.02248    0.04034    0.01819
 49 Pd    0.01072   -0.03655   -0.04298
 50 Pd   -0.10875    0.04178   -0.02011
 51 Pd    0.03168    0.08535   -0.03084
 52 Au   -0.04266    0.01797   -0.05233
 53 Pd   -0.03326    0.01080   -0.00468
 54 Au   -0.02415    0.03671   -0.01227
 55 Pd    0.02545    0.07106    0.05880
 56 Pd   -0.00776   -0.05635    0.04950
 57 Pd   -0.06348    0.03254    0.10048
 58 Au   -0.04862    0.02754    0.02279
 59 Pd    0.01988   -0.00629   -0.01273
 60 Pd    0.02134   -0.01023    0.01411
 61 Pd   -0.00216   -0.00400    0.02677
 62 Au   -0.00162    0.03300    0.17307

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.713855    0.021604    9.922981    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.115821    2.462907    9.989553    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.563797   -0.002097   10.011727    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.959108    2.424110    9.985054    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.386963    3.242042   12.328644    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.980831    0.793793   12.303339    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.549367    3.263970   12.298914    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.114612    0.799894   12.321150    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.553650    1.622096   14.641738    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.971187    4.124270   14.688415    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371586    1.627819   14.631061    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.750547    4.125467   14.721135    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.248717    4.925203   16.936692    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792852    2.432829   16.959311    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.978728    2.452818   16.934872    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.523242    4.909632    9.965915    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.936357    7.374003    9.924647    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.377229    4.883215    9.901537    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.833932    7.387639    9.983161    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.225024    8.231197   12.331357    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.787122    5.747908   12.321591    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.384979    8.208884   12.321844    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.964529    5.743134   12.350680    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.370717    6.533623   14.692706    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.811666    8.985506   14.631159    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.215293    6.575363   14.664440    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.643506    8.990266   14.626122    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.368009    0.015705   16.936557    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.611491    7.372832   16.940553    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.545792   -0.031486   16.957735    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.800738    7.390336   16.920733    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.376285   -0.004684   10.009293    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.804753    2.436228   10.011468    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.835960    0.018573   10.014600    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.280739    2.472102    9.998282    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.686894    3.248225   12.326284    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.277104    0.823545   12.298535    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214217    3.247014   12.288806    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.784780    0.814494   12.303195    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.207481    1.641752   14.634558    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.648011    4.105926   14.640044    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.708097    1.648972   14.616977    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.114261    4.110685   14.644716    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.548400    4.916625   16.920853    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.107923    2.461194   17.048454    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.680111    4.917522   16.948786    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.273373    2.463033   16.966058    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.234185    4.906250    9.970409    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.634402    7.390198    9.995611    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.701618    4.899863    9.975645    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.093619    7.388074    9.990104    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.529148    8.217284   12.320487    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.125967    5.756343   12.311347    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.048503    8.229240   12.324553    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.634187    5.737382   12.312891    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.042914    6.566348   14.651561    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.439503    9.003753   14.617503    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.550522    6.536588   14.647417    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.969297    8.988858   14.634375    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.706078   -0.015904   16.958046    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.972842    7.369365   16.942503    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.863602    0.006881   16.975969    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.122241    7.374428   17.019314    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:35:53  -183.118408  -2.26
iter:   2 16:39:03  -190.568875  -2.06  -2.17
iter:   3 16:42:09  -181.746437  -2.48  -1.88
iter:   4 16:45:18  -181.194712  -3.31  -2.47
iter:   5 16:48:27  -181.131662  -3.78  -2.78
iter:   6 16:51:35  -181.106037c -4.33  -2.90
iter:   7 16:54:43  -181.100388c -4.66  -3.06
iter:   8 16:57:52  -181.093520c -4.48  -3.16
iter:   9 17:01:03  -181.091212c -4.84  -3.32
iter:  10 17:04:12  -181.090990c -5.51  -3.47
iter:  11 17:07:23  -181.090720c -5.42  -3.52
iter:  12 17:10:32  -181.089861c -5.51  -3.66
iter:  13 17:13:47  -181.090277c -5.79  -3.78
iter:  14 17:16:55  -181.090024c -6.26  -3.82
iter:  15 17:20:04  -181.089575c -6.36  -3.92
iter:  16 17:23:15  -181.089405c -6.22  -3.93
iter:  17 17:26:25  -181.089239c -6.52  -4.12c
iter:  18 17:29:38  -181.089048c -6.82  -4.18c
iter:  19 17:32:49  -181.089139c -7.18  -4.35c
iter:  20 17:35:57  -181.089176c -7.12  -4.36c
iter:  21 17:39:07  -181.089108c -7.46c -4.47c

Converged after 21 iterations.

Dipole moment: (-30.740351, -1.463982, 0.076430) |e|*Ang

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

Kinetic:       -319.760820
Potential:      +51.109002
External:        +0.000000
XC:             +93.831557
Entropy (-ST):   -3.481519
Local:           -4.528088
--------------------------
Free energy:   -182.829868
Extrapolated:  -181.089108

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50120    1.41699
  0   470     -0.49460    1.38931
  0   471     -0.47835    1.31832
  0   472     -0.46917    1.27648

  1   469     -0.44782    1.17527
  1   470     -0.42618    1.06880
  1   471     -0.42097    1.04283
  1   472     -0.41331    1.00457


Fermi level: -0.41240

No gap

Forces in eV/Ang:
  0 Au   -0.00257   -0.01062   -0.13314
  1 Pd    0.01348   -0.00152   -0.01107
  2 Pd   -0.01289    0.01595   -0.01528
  3 Pd   -0.00159   -0.00829   -0.02087
  4 Pd   -0.01583    0.08138    0.00655
  5 Pd   -0.03107    0.08141    0.05362
  6 Au    0.05709    0.03232   -0.00322
  7 Pd   -0.01789    0.00049   -0.03995
  8 Au   -0.03991    0.00559    0.04241
  9 Pd   -0.01867   -0.02498   -0.01440
 10 Pd   -0.00018    0.01351   -0.03875
 11 Au   -0.00121   -0.01752    0.07727
 12 Pd    0.06454    0.00610    0.06468
 13 Pd    0.01791   -0.05982    0.06103
 14 Pd   -0.01418   -0.02244    0.01782
 15 Pd    0.01081   -0.00117   -0.00530
 16 Au    0.00366   -0.00771   -0.06198
 17 Au   -0.00133   -0.01020   -0.07325
 18 Pd    0.00083   -0.00995    0.01882
 19 Pd   -0.03357   -0.06312    0.00743
 20 Au   -0.02510   -0.01930   -0.03752
 21 Pd   -0.01712   -0.02604   -0.11062
 22 Pd    0.01658    0.00459   -0.08122
 23 Pd   -0.01641    0.01854    0.01006
 24 Pd   -0.03294    0.02786   -0.04206
 25 Pd   -0.00388   -0.04342   -0.09905
 26 Pd   -0.01608    0.04058    0.00972
 27 Pd   -0.00997   -0.02171   -0.01991
 28 Pd    0.02365    0.02048    0.05357
 29 Pd    0.00329    0.02572    0.01830
 30 Pd    0.00166    0.01062    0.05849
 31 Pd    0.01278   -0.00765   -0.06832
 32 Pd   -0.01242    0.01034   -0.03010
 33 Pd    0.01269   -0.01078   -0.03086
 34 Pd    0.00722    0.00613   -0.03483
 35 Pd    0.00071    0.02790    0.00232
 36 Pd    0.03772   -0.00234   -0.03440
 37 Pd   -0.03213    0.06703    0.05881
 38 Pd    0.00945   -0.00003    0.05783
 39 Au    0.02403    0.01121   -0.01125
 40 Pd   -0.03707   -0.01078   -0.06307
 41 Pd    0.00954   -0.00884    0.08111
 42 Pd   -0.01338   -0.04453    0.01682
 43 Pd   -0.03713   -0.01194    0.03237
 44 Au    0.01150   -0.01291    0.12593
 45 Pd    0.03852    0.00481    0.00778
 46 Pd   -0.00496   -0.02032   -0.00234
 47 Pd   -0.01053    0.01747   -0.02029
 48 Pd    0.00506   -0.01321   -0.00266
 49 Pd   -0.00049    0.00230   -0.01328
 50 Pd   -0.02587    0.00806   -0.01459
 51 Pd    0.02703   -0.05394   -0.04035
 52 Au    0.03604   -0.00173   -0.00818
 53 Pd    0.02742   -0.06095    0.00284
 54 Au   -0.02506   -0.00550   -0.01544
 55 Pd    0.05460   -0.01959    0.01658
 56 Pd    0.06064   -0.03165    0.06669
 57 Pd   -0.06748    0.05321   -0.01393
 58 Au   -0.00650    0.04086   -0.01168
 59 Pd   -0.00031    0.02435   -0.01227
 60 Pd   -0.01702    0.00854    0.06608
 61 Pd    0.01456   -0.02104   -0.00263
 62 Au   -0.00257    0.01680    0.11684

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.714631    0.022733    9.892001    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116436    2.463542    9.986173    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.566182    0.000252   10.011613    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.959280    2.416661    9.978754    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387901    3.249387   12.331917    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.979727    0.801163   12.308522    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.557712    3.266329   12.298165    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.111183    0.797258   12.315854    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.548329    1.622949   14.650173    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.968684    4.123371   14.695900    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371325    1.628176   14.624744    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.745313    4.128120   14.744596    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.263626    4.927605   16.943697    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795126    2.419977   16.969862    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.979302    2.449020   16.934300    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.522098    4.909074    9.959363    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.934711    7.373220    9.905068    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.377044    4.877627    9.876626    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.839434    7.388610    9.983428    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.223296    8.228203   12.334702    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.782010    5.744703   12.316675    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.382299    8.208543   12.304136    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.970119    5.745305   12.341965    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.368594    6.532756   14.705072    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.809921    8.986193   14.626057    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214638    6.571688   14.654092    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.642991    8.992086   14.626784    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.365225    0.014607   16.931017    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.611967    7.376197   16.946733    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.546980   -0.032719   16.961045    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.801211    7.394956   16.924175    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377650   -0.006686   10.000693    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.804044    2.434061   10.008690    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.833570    0.020190   10.013167    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.281963    2.475070    9.991565    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.686894    3.249102   12.327850    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.280955    0.820940   12.290105    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.206750    3.253723   12.295128    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.785059    0.814343   12.309967    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.208752    1.644026   14.632808    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.642341    4.106245   14.631424    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.712335    1.648820   14.627581    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.113402    4.104754   14.648197    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.544696    4.915114   16.920280    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.108145    2.458823   17.080985    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.681747    4.919392   16.950479    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.270860    2.460677   16.968360    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.235492    4.907687    9.962851    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.635774    7.391371    9.995364    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.701797    4.897691    9.970361    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.084532    7.391842    9.986690    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.532533    8.215225   12.314728    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.129896    5.758789   12.308267    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.050737    8.225294   12.325529    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.630304    5.738054   12.310161    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.049808    6.567116   14.657105    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.444106    8.997408   14.626011    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.540992    6.542840   14.649796    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.968097    8.992876   14.633579    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.706971   -0.014453   16.956816    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.972614    7.369917   16.950706    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.865320    0.004699   16.978837    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.121978    7.377769   17.046000    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:43:44  -181.928744  -2.62
iter:   2 17:46:52  -185.962699  -2.45  -2.36
iter:   3 17:50:42  -181.427265  -2.77  -2.01
iter:   4 17:53:50  -181.140528  -3.67  -2.64
iter:   5 17:57:05  -181.126524c -4.27  -3.06
iter:   6 18:00:17  -181.121492c -4.67  -3.18
iter:   7 18:03:26  -181.119761c -5.02  -3.32
iter:   8 18:06:35  -181.117585c -5.07  -3.40
iter:   9 18:09:49  -181.117118c -5.60  -3.56
iter:  10 18:12:58  -181.116482c -5.81  -3.64
iter:  11 18:16:07  -181.116719c -5.66  -3.74
iter:  12 18:19:15  -181.117016c -5.99  -3.88
iter:  13 18:22:23  -181.116118c -6.25  -3.79
iter:  14 18:25:33  -181.116086c -6.69  -4.10c
iter:  15 18:28:44  -181.115895c -6.69  -4.19c
iter:  16 18:31:56  -181.115766c -6.72  -4.31c
iter:  17 18:35:06  -181.115743c -6.98  -4.43c
iter:  18 18:38:21  -181.115752c -7.35  -4.52c
iter:  19 18:41:37  -181.115731c -7.58c -4.43c

Converged after 19 iterations.

Dipole moment: (-31.573278, -1.426203, 0.074940) |e|*Ang

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

Kinetic:       -325.327553
Potential:      +55.721412
External:        +0.000000
XC:             +94.749342
Entropy (-ST):   -3.474082
Local:           -4.521891
--------------------------
Free energy:   -182.852772
Extrapolated:  -181.115731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50360    1.41100
  0   470     -0.49867    1.39029
  0   471     -0.48201    1.31751
  0   472     -0.47362    1.27927

  1   469     -0.45074    1.17082
  1   470     -0.42911    1.06428
  1   471     -0.42464    1.04197
  1   472     -0.41635    1.00054


Fermi level: -0.41624

No gap

Forces in eV/Ang:
  0 Au   -0.00573   -0.01010   -0.05838
  1 Pd    0.01482   -0.00157    0.00932
  2 Pd   -0.02175   -0.00334   -0.00383
  3 Pd    0.00424    0.02971    0.00313
  4 Pd   -0.00437    0.06355   -0.02359
  5 Pd   -0.02024    0.01407    0.01138
  6 Au   -0.00819    0.02395    0.00295
  7 Pd   -0.01022    0.02962   -0.03266
  8 Au   -0.03822    0.00720    0.01232
  9 Pd   -0.02169    0.01371   -0.05548
 10 Pd    0.01165    0.01699    0.01526
 11 Au    0.00085   -0.02364    0.03379
 12 Pd    0.03218    0.00881    0.04490
 13 Pd    0.01749   -0.03725    0.03207
 14 Pd   -0.01174   -0.01751    0.03884
 15 Pd    0.01729    0.00004    0.00526
 16 Au    0.00309   -0.01143   -0.02864
 17 Au   -0.00026    0.00947   -0.00934
 18 Pd   -0.02486   -0.01465   -0.00484
 19 Pd   -0.01404   -0.02736   -0.01787
 20 Au   -0.02862   -0.01543   -0.00839
 21 Pd   -0.01930   -0.01736   -0.04789
 22 Pd   -0.01842    0.01066   -0.04247
 23 Pd   -0.03742    0.03881   -0.06255
 24 Pd   -0.03952   -0.00162   -0.02449
 25 Pd    0.00018   -0.01387    0.00001
 26 Pd   -0.01888    0.01572   -0.00140
 27 Pd    0.00272   -0.02406    0.00695
 28 Pd    0.01833    0.00290    0.01270
 29 Pd   -0.01170    0.03106    0.01823
 30 Pd    0.02812   -0.00508    0.03461
 31 Pd    0.00122    0.01221   -0.00345
 32 Pd   -0.00463    0.02208    0.00495
 33 Pd    0.02513   -0.01605   -0.02979
 34 Pd   -0.00779   -0.00255    0.00816
 35 Pd    0.01072    0.01855   -0.00797
 36 Pd    0.03023    0.03779   -0.01892
 37 Pd    0.00228    0.01661    0.00190
 38 Pd    0.00487   -0.01248    0.00424
 39 Au    0.01520    0.00083    0.00612
 40 Pd    0.00046   -0.00599    0.00456
 41 Pd   -0.01523    0.00682    0.03859
 42 Pd   -0.01715   -0.02750    0.01237
 43 Pd   -0.04106    0.00232    0.04783
 44 Au    0.00907    0.00258    0.05116
 45 Pd    0.04652   -0.01524   -0.00462
 46 Pd    0.01395   -0.00114   -0.00747
 47 Pd   -0.02220    0.00345   -0.00122
 48 Pd   -0.00928   -0.01529   -0.00531
 49 Pd    0.00166    0.01486    0.00898
 50 Pd    0.02658   -0.01942   -0.01588
 51 Pd    0.02447   -0.03918   -0.03012
 52 Au    0.01213   -0.04704    0.00407
 53 Pd    0.00745   -0.00479    0.01548
 54 Au    0.02965   -0.01024   -0.02531
 55 Pd    0.00430   -0.03206    0.01666
 56 Pd    0.04006    0.00600    0.03971
 57 Pd    0.00378    0.01178    0.00079
 58 Au    0.02436   -0.00691   -0.03591
 59 Pd    0.00158    0.01512    0.00428
 60 Pd   -0.03077    0.01486    0.03813
 61 Pd    0.01521   -0.01791   -0.00115
 62 Au   -0.00260   -0.00487    0.06019

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.714316    0.022402    9.870693    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118167    2.463791    9.985852    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.565338    0.000572   10.011778    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.960117    2.416339    9.976046    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388947    3.259234   12.330446    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977652    0.803826   12.310748    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.558846    3.269571   12.298723    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.108471    0.799784   12.309801    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.541201    1.624703   14.655387    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.964625    4.125593   14.693700    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372925    1.630147   14.624693    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.742572    4.127403   14.760180    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.274511    4.930043   16.951295    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798194    2.409436   16.978167    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.978593    2.445270   16.938409    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.523268    4.908860    9.956144    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.934172    7.371498    9.891884    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.376959    4.876072    9.863310    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.839274    7.387637    9.982056    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.222118    8.225460   12.333948    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.775956    5.740958   12.314144    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.378461    8.207254   12.291070    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.970684    5.747960   12.333968    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.363024    6.536676   14.703917    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.804952    8.985174   14.621662    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214405    6.569329   14.652133    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.640831    8.993342   14.626621    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.364348    0.011496   16.929362    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.613807    7.377802   16.949858    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.545890   -0.030367   16.964731    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.805283    7.396692   16.928350    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.378013   -0.005901    9.998011    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.803491    2.435236   10.009026    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.835038    0.019520   10.009691    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.281411    2.476249    9.989878    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.688785    3.251161   12.327562    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.285716    0.824169   12.283670    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.203396    3.257390   12.296983    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.785593    0.812605   12.312177    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.210349    1.645062   14.633051    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.640129    4.106167   14.629543    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.712771    1.649999   14.636088    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.111483    4.098939   14.651199    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.538430    4.915041   16.924977    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.109123    2.458102   17.102474    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.687384    4.918339   16.950680    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.271430    2.459943   16.968912    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.233667    4.908289    9.958886    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.635191    7.390640    9.994741    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702231    4.898265    9.969007    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.083575    7.391127    9.983050    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.537022    8.211303   12.308704    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.131980    5.753662   12.307097    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.051677    8.224837   12.328061    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.633145    5.737471   12.305649    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052245    6.564313   14.662208    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.449884    8.995624   14.634021    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.538464    6.546106   14.652479    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.970712    8.992765   14.628740    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.707832   -0.012500   16.957109    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.968964    7.371897   16.958058    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.867802    0.001773   16.980470    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.121554    7.378493   17.065513    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:46:10  -181.578752  -2.85
iter:   2 18:49:17  -182.639796  -2.81  -2.48
iter:   3 18:52:21  -181.542709  -3.09  -2.25
iter:   4 18:55:27  -181.138803  -3.95  -2.51
iter:   5 18:58:33  -181.133247c -4.71  -3.19
iter:   6 19:01:37  -181.130171c -4.96  -3.32
iter:   7 19:04:38  -181.127609c -5.04  -3.41
iter:   8 19:07:44  -181.126933c -5.36  -3.57
iter:   9 19:10:52  -181.126816c -5.98  -3.69
iter:  10 19:14:00  -181.126546c -5.85  -3.79
iter:  11 19:17:04  -181.127102c -5.95  -3.88
iter:  12 19:20:12  -181.126571c -6.38  -3.85
iter:  13 19:23:14  -181.126327c -6.75  -4.05c
iter:  14 19:26:16  -181.126302c -6.75  -4.18c
iter:  15 19:29:28  -181.126169c -6.90  -4.32c
iter:  16 19:32:35  -181.126116c -7.09  -4.45c
iter:  17 19:35:45  -181.126152c -7.38  -4.57c
iter:  18 19:38:58  -181.126122c -7.64c -4.51c

Converged after 18 iterations.

Dipole moment: (-31.703560, -1.246841, 0.074869) |e|*Ang

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

Kinetic:       -328.808616
Potential:      +58.615274
External:        +0.000000
XC:             +95.330952
Entropy (-ST):   -3.471153
Local:           -4.528156
--------------------------
Free energy:   -182.861699
Extrapolated:  -181.126122

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50455    1.40788
  0   470     -0.50049    1.39082
  0   471     -0.48369    1.31742
  0   472     -0.47600    1.28243

  1   469     -0.45211    1.16922
  1   470     -0.43053    1.06287
  1   471     -0.42600    1.04031
  1   472     -0.41774    0.99902


Fermi level: -0.41794

No gap

Forces in eV/Ang:
  0 Au   -0.00420   -0.00315   -0.00925
  1 Pd    0.00534   -0.00330    0.00458
  2 Pd   -0.01448   -0.00723   -0.00216
  3 Pd    0.00231    0.02907    0.01879
  4 Pd   -0.01598    0.00244   -0.01207
  5 Pd   -0.00779    0.01257    0.00272
  6 Au    0.00378   -0.01100   -0.00206
  7 Pd   -0.00855    0.00867   -0.01356
  8 Au    0.00279   -0.00767   -0.00337
  9 Pd   -0.01499    0.00930   -0.03458
 10 Pd   -0.01532    0.01480    0.01485
 11 Au   -0.00742    0.00604    0.00921
 12 Pd    0.00967    0.00215    0.02392
 13 Pd    0.01369   -0.01748    0.01487
 14 Pd   -0.00826   -0.00444    0.01372
 15 Pd    0.01432   -0.00404   -0.00134
 16 Au    0.00515   -0.00491   -0.01729
 17 Au   -0.00057    0.01649    0.00828
 18 Pd   -0.02678   -0.01166   -0.01528
 19 Pd   -0.01846   -0.01907   -0.01639
 20 Au    0.02449    0.01126    0.01745
 21 Pd    0.00369    0.00892   -0.03863
 22 Pd   -0.03670    0.00893   -0.02967
 23 Pd   -0.00705    0.01224   -0.05360
 24 Pd   -0.00946   -0.00553   -0.01843
 25 Pd   -0.00952   -0.00851    0.00722
 26 Pd   -0.01446    0.01144   -0.00402
 27 Pd    0.00239   -0.02310    0.01339
 28 Pd    0.01893    0.00347   -0.00447
 29 Pd   -0.01205    0.01683    0.00159
 30 Pd    0.01417   -0.00625   -0.00234
 31 Pd   -0.00003    0.00735    0.02477
 32 Pd   -0.00051    0.00991    0.01308
 33 Pd    0.01448   -0.01125   -0.01856
 34 Pd   -0.00454   -0.00243    0.01325
 35 Pd   -0.00953   -0.00240   -0.00260
 36 Pd    0.00979    0.02731   -0.00824
 37 Pd    0.01710   -0.00158   -0.00378
 38 Pd    0.00693   -0.00490   -0.01117
 39 Au    0.01124   -0.01179   -0.00480
 40 Pd    0.00447    0.00359    0.01138
 41 Pd   -0.02301    0.00270   -0.00167
 42 Pd   -0.00826    0.00166    0.02000
 43 Pd   -0.01774    0.00091    0.02469
 44 Au    0.00831    0.00397    0.01115
 45 Pd    0.03068   -0.01600    0.00320
 46 Pd    0.01829    0.00528    0.00099
 47 Pd   -0.01738   -0.00167    0.00800
 48 Pd   -0.00377   -0.00227   -0.00660
 49 Pd    0.00253    0.00965   -0.00297
 50 Pd    0.02576   -0.01556    0.00193
 51 Pd   -0.01005   -0.01778   -0.01936
 52 Au    0.00401    0.00447    0.02034
 53 Pd    0.02359   -0.00150    0.01534
 54 Au   -0.00403   -0.00107    0.00389
 55 Pd    0.00229   -0.00869   -0.00018
 56 Pd    0.01311   -0.00031    0.00434
 57 Pd   -0.00090   -0.01083    0.00817
 58 Au    0.00856    0.00486   -0.02587
 59 Pd    0.00170   -0.00405    0.00108
 60 Pd   -0.01269    0.01631   -0.00020
 61 Pd    0.01867   -0.01671   -0.00680
 62 Au   -0.00623   -0.00951    0.01269

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.713651    0.021958    9.861352    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119245    2.463484    9.986071    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.563566   -0.000118   10.011658    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.960737    2.419292    9.977189    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387535    3.262594   12.328804    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976108    0.806442   12.311844    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.559962    3.268910   12.298951    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.106357    0.801395   12.306004    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539095    1.624605   14.657120    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961059    4.127220   14.689476    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371338    1.632645   14.626223    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.740618    4.128531   14.767371    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.279955    4.931183   16.956877    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801036    2.403195   16.983199    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.977345    2.443432   16.941070    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.525317    4.908266    9.954355    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.934747    7.370344    9.884508    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.376851    4.877507    9.858869    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.836079    7.385955    9.979542    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.219576    8.222201   12.331826    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.777296    5.740848   12.315530    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377538    8.208378   12.280722    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.966700    5.750096   12.327008    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.360682    6.539080   14.697856    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.802472    8.984133   14.617934    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.212970    6.567279   14.651983    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.638380    8.995017   14.626111    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.364225    0.007473   16.930200    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.616861    7.378981   16.950393    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.544026   -0.027756   16.966085    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.808251    7.396770   16.929064    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.378115   -0.004885   10.000167    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.803235    2.436536   10.010759    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.837105    0.018099   10.006410    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.280834    2.476474    9.990502    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.688364    3.251501   12.327244    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.288382    0.827987   12.280053    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.203788    3.258706   12.297628    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.786763    0.811557   12.311685    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.212111    1.643918   14.632298    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.639351    4.106788   14.629991    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.710469    1.650628   14.638978    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.110200    4.096967   14.654878    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.534246    4.915046   16.929211    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.110568    2.458095   17.112226    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.692910    4.916172   16.951443    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.273802    2.460296   16.969494    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.230991    4.908303    9.958241    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.634726    7.390395    9.993804    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702774    4.899452    9.967829    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.085841    7.389189    9.982116    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.537217    8.208248   12.304022    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.132926    5.753060   12.309110    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.055023    8.224301   12.330804    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.633027    5.737434   12.304813    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.053676    6.562852   14.664085    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.453436    8.994503   14.637451    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.536835    6.546010   14.655030    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.972159    8.993817   14.624051    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.708448   -0.012469   16.957174    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.966354    7.374609   16.960415    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.871064   -0.001417   16.980180    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.120566    7.377731   17.074380    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:43:30  -181.263144  -3.23
iter:   2 19:46:38  -181.178518  -3.50  -2.77
iter:   3 19:49:48  -181.139309c -4.31  -3.02
iter:   4 19:52:58  -181.153191c -4.72  -3.26
iter:   5 19:56:09  -181.132339c -5.05  -3.07
iter:   6 19:59:25  -181.130066c -5.26  -3.53
iter:   7 20:02:39  -181.129826c -5.43  -3.68
iter:   8 20:05:53  -181.129575c -5.99  -3.82
iter:   9 20:09:06  -181.129629c -6.38  -3.88
iter:  10 20:12:16  -181.130231c -6.17  -3.96
iter:  11 20:15:26  -181.129915c -6.21  -3.82
iter:  12 20:18:37  -181.129569c -6.70  -3.99
iter:  13 20:21:48  -181.129666c -7.08  -4.25c
iter:  14 20:25:01  -181.129590c -7.34  -4.29c
iter:  15 20:28:14  -181.129628c -7.24  -4.36c
iter:  16 20:31:27  -181.129581c -7.27  -4.44c
iter:  17 20:34:41  -181.129573c -7.50c -4.44c

Converged after 17 iterations.

Dipole moment: (-31.382034, -0.777165, 0.072604) |e|*Ang

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

Kinetic:       -330.390190
Potential:      +59.946915
External:        +0.000000
XC:             +95.582275
Entropy (-ST):   -3.470237
Local:           -4.533455
--------------------------
Free energy:   -182.864691
Extrapolated:  -181.129573

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50515    1.40750
  0   470     -0.50141    1.39178
  0   471     -0.48433    1.31716
  0   472     -0.47702    1.28391

  1   469     -0.45276    1.16902
  1   470     -0.43131    1.06330
  1   471     -0.42616    1.03765
  1   472     -0.41856    0.99963


Fermi level: -0.41863

No gap

Forces in eV/Ang:
  0 Au   -0.00224    0.00662    0.00470
  1 Pd   -0.00396   -0.00273    0.00276
  2 Pd   -0.00009   -0.00639    0.00178
  3 Pd    0.00454    0.01048    0.00992
  4 Pd    0.00685   -0.00533    0.00978
  5 Pd    0.00289   -0.02252    0.00218
  6 Au   -0.02278   -0.00247    0.00596
  7 Pd   -0.00018   -0.00406    0.00803
  8 Au   -0.00522   -0.00901   -0.00171
  9 Pd   -0.00443    0.00886   -0.00707
 10 Pd    0.00290    0.00366    0.01923
 11 Au   -0.00974   -0.00797    0.00985
 12 Pd   -0.00247    0.00025    0.00610
 13 Pd    0.00872   -0.00667   -0.00941
 14 Pd    0.00477    0.00397   -0.00199
 15 Pd   -0.00135   -0.00489    0.00185
 16 Au   -0.00002    0.00501   -0.01686
 17 Au    0.00874    0.00903    0.01663
 18 Pd   -0.01273   -0.00709   -0.01923
 19 Pd    0.00700    0.01109   -0.00796
 20 Au   -0.00687    0.00275    0.01112
 21 Pd   -0.00215    0.00913   -0.01302
 22 Pd   -0.00433    0.00772   -0.00728
 23 Pd   -0.01063    0.00918   -0.03184
 24 Pd    0.00495   -0.00083   -0.00706
 25 Pd    0.00534    0.00868    0.03070
 26 Pd   -0.00218   -0.00449   -0.00645
 27 Pd    0.00312   -0.00716    0.00795
 28 Pd    0.00394    0.00094   -0.01361
 29 Pd   -0.00800   -0.00280   -0.00599
 30 Pd    0.00132   -0.00662   -0.02125
 31 Pd   -0.00514   -0.00266    0.03128
 32 Pd   -0.00180    0.00370    0.01060
 33 Pd    0.00386   -0.00589   -0.00903
 34 Pd    0.00126    0.00100    0.00675
 35 Pd    0.00321    0.01120    0.00668
 36 Pd   -0.00719   -0.00168   -0.00604
 37 Pd    0.00152   -0.00618    0.00817
 38 Pd    0.00174    0.00321    0.00272
 39 Au   -0.02261    0.00655    0.00654
 40 Pd    0.00087    0.00610    0.02169
 41 Pd    0.00491    0.00320   -0.01027
 42 Pd   -0.00192   -0.00282    0.00605
 43 Pd    0.01292    0.00096    0.00881
 44 Au    0.00599   -0.00886   -0.01085
 45 Pd    0.00175   -0.00694    0.01035
 46 Pd    0.01057    0.00289    0.00329
 47 Pd   -0.00667   -0.00270    0.01225
 48 Pd    0.00460    0.00653    0.00516
 49 Pd    0.00064    0.00816    0.00856
 50 Pd    0.00890   -0.00667    0.00708
 51 Pd   -0.00116    0.01098   -0.00192
 52 Au   -0.01564   -0.01062    0.01115
 53 Pd   -0.00677    0.00865    0.01353
 54 Au    0.01331    0.00636    0.00671
 55 Pd   -0.01428    0.01022    0.00324
 56 Pd   -0.01356    0.00595   -0.00502
 57 Pd    0.01425   -0.00567    0.01600
 58 Au    0.00453   -0.01543   -0.02027
 59 Pd    0.00773   -0.01395   -0.00364
 60 Pd    0.00681    0.00725   -0.02681
 61 Pd    0.00965   -0.00883   -0.00735
 62 Au   -0.00003   -0.00395   -0.00787

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    62.717    62.717   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    306.816   306.816   1.1% |
Hamiltonian:                                32.201     0.150   0.0% |
 Atomic:                                     3.799     2.090   0.0% |
  XC Correction:                             1.709     1.709   0.0% |
 Calculate atomic Hamiltonians:             21.145    21.145   0.1% |
 Communicate:                                0.006     0.006   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.084     0.084   0.0% |
 XC 3D grid:                                 7.015     7.015   0.0% |
LCAO initialization:                       268.834     0.447   0.0% |
 LCAO eigensolver:                          11.137     0.003   0.0% |
  Calculate projections:                     0.174     0.174   0.0% |
  DenseAtomicCorrection:                     0.164     0.164   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           1.508     1.508   0.0% |
  Potential matrix:                          9.200     9.200   0.0% |
  Sum over cells:                            0.072     0.072   0.0% |
 LCAO to grid:                             254.387   254.387   0.9% |
 Set positions (LCAO WFS):                   2.863     0.689   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.528     1.528   0.0% |
  ST tci:                                    0.521     0.521   0.0% |
  mktci:                                     0.119     0.119   0.0% |
PWDescriptor:                                0.658     0.658   0.0% |
Redistribute:                                0.069     0.069   0.0% |
SCF-cycle:                               27287.146   565.007   2.0% ||
 Davidson:                               24310.001  5499.957  19.6% |-------|
  Apply H:                                1645.906  1617.433   5.8% |-|
   HMM T:                                   28.473    28.473   0.1% |
  Subspace diag:                          3797.820     0.044   0.0% |
   calc_h_matrix:                         2426.407   793.817   2.8% ||
    Apply H:                              1632.590  1603.770   5.7% |-|
     HMM T:                                 28.820    28.820   0.1% |
   diagonalize:                             73.371    73.371   0.3% |
   rotate_psi:                            1297.998  1297.998   4.6% |-|
  calc. matrices:                         8381.100  5107.896  18.2% |------|
   Apply H:                               3273.203  3216.371  11.4% |----|
    HMM T:                                  56.832    56.832   0.2% |
  diagonalize:                            2403.227  2403.227   8.5% |--|
  rotate_psi:                             2581.992  2581.992   9.2% |---|
 Density:                                 1517.154     0.010   0.0% |
  Atomic density matrices:                   3.357     3.357   0.0% |
  Mix:                                     608.671   608.671   2.2% ||
  Multipole moments:                         0.232     0.232   0.0% |
  Pseudo density:                          904.884   904.875   3.2% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              794.364     3.310   0.0% |
  Atomic:                                  105.060    64.159   0.2% |
   XC Correction:                           40.900    40.900   0.1% |
  Calculate atomic Hamiltonians:           512.800   512.800   1.8% ||
  Communicate:                               0.362     0.362   0.0% |
  Poisson:                                   2.169     2.169   0.0% |
  XC 3D grid:                              170.663   170.663   0.6% |
 Orthonormalize:                           100.620     0.003   0.0% |
  calc_s_matrix:                            16.862    16.862   0.1% |
  inverse-cholesky:                          1.335     1.335   0.0% |
  projections:                              55.109    55.109   0.2% |
  rotate_psi_s:                             27.311    27.311   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     167.389   167.389   0.6% |
-------------------------------------------------------------------
Total:                                             28125.833 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 20:35:30 2023
