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

User:   lacmarco@node042.cluster
Date:   Mon Mar 27 13:59:22 2023
Arch:   x86_64
Pid:    76691
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 251.54 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 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 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 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 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 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 Au    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 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 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 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 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 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     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 14:09:17  -239.353006
iter:   2 14:12:53  -226.633599  -1.30  -1.20
iter:   3 14:16:29  -241.491390  -1.39  -1.26
iter:   4 14:19:59  -209.109887  -1.28  -1.22
iter:   5 14:23:27  -199.557336  -0.70  -1.37
iter:   6 14:26:15  -192.762356  -1.82  -1.71
iter:   7 14:29:42  -189.310376  -2.27  -1.78
iter:   8 14:33:10  -186.521399  -2.12  -1.84
iter:   9 14:36:37  -189.013147  -2.41  -1.95
iter:  10 14:40:07  -185.457499  -2.21  -1.93
iter:  11 14:43:17  -185.236040  -3.02  -2.12
iter:  12 14:46:01  -185.062635c -3.03  -2.16
iter:  13 14:48:53  -184.912605c -3.19  -2.23
iter:  14 14:51:09  -184.814463c -3.10  -2.32
iter:  15 14:53:36  -185.980293  -3.01  -2.44
iter:  16 14:55:47  -184.684081  -3.29  -2.23
iter:  17 14:57:44  -184.668064  -3.72  -2.65
iter:  18 15:00:07  -184.648434c -4.23  -2.78
iter:  19 15:01:59  -184.635418c -4.10  -2.86
iter:  20 15:03:51  -184.628494c -4.34  -3.01
iter:  21 15:05:46  -184.662775c -4.48  -3.13
iter:  22 15:07:40  -184.625344c -4.90  -2.97
iter:  23 15:09:30  -184.622204c -4.86  -3.21
iter:  24 15:11:19  -184.624305c -4.92  -3.40
iter:  25 15:13:18  -184.622166c -5.36  -3.52
iter:  26 15:15:10  -184.622340c -6.07  -3.62
iter:  27 15:17:13  -184.623070c -6.19  -3.66
iter:  28 15:19:06  -184.622412c -5.89  -3.67
iter:  29 15:21:13  -184.623031c -5.76  -3.56
iter:  30 15:23:22  -184.623341c -6.36  -3.85
iter:  31 15:25:32  -184.622948c -6.51  -3.91
iter:  32 15:27:43  -184.623081c -6.55  -4.00
iter:  33 15:29:54  -184.623322c -6.80  -4.13c
iter:  34 15:32:06  -184.622841c -6.89  -4.23c
iter:  35 15:34:17  -184.623149c -7.42c -4.18c

Converged after 35 iterations.

Dipole moment: (-32.772581, -2.724183, 0.023037) |e|*Ang

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

Kinetic:       -300.537036
Potential:      +28.930852
External:        +0.000000
XC:             +93.240619
Entropy (-ST):   -3.543567
Local:           -4.485801
--------------------------
Free energy:   -186.394933
Extrapolated:  -184.623149

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44034    1.43875
  0   478     -0.43380    1.41197
  0   479     -0.42156    1.35992
  0   480     -0.41619    1.33631

  1   477     -0.37835    1.15937
  1   478     -0.36658    1.10151
  1   479     -0.34381    0.98801
  1   480     -0.32517    0.89521


Fermi level: -0.34620

No gap

Forces in eV/Ang:
  0 Au   -0.02973   -0.25679   -0.60642
  1 Pd    0.35259    0.04818   -0.21999
  2 Pd    0.09380   -0.04855   -0.04497
  3 Pd   -0.14761    0.10644   -0.05313
  4 Au   -0.52955    0.02543    0.01729
  5 Pd   -0.19405   -0.09740    0.23380
  6 Pd    0.12455    0.13990    0.09717
  7 Au    0.30177   -0.14268    0.24672
  8 Pd    0.07461    0.02379    0.14820
  9 Pd   -0.09531    0.02368    0.12544
 10 Pd   -0.30728   -0.03417    0.27066
 11 Pd   -0.09294    0.19387    0.43365
 12 Pd   -0.00354    0.03915   -0.10815
 13 Pd   -0.16255    0.15404    0.04892
 14 Pd   -0.01934    0.00834   -0.12678
 15 Pd    0.00821    0.01153   -0.11760
 16 Pd    0.12174    0.01595    0.09284
 17 Pd   -0.10458   -0.10611    0.10325
 18 Pd   -0.23989    0.04832   -0.18551
 19 Pd    0.00475    0.07917   -0.05927
 20 Pd    0.15921    0.00277    0.12926
 21 Au   -0.14563    0.51715    0.22051
 22 Pd   -0.16731   -0.13090    0.21359
 23 Pd   -0.26430    0.15090    0.08851
 24 Pd   -0.07885    0.06342    0.13584
 25 Pd   -0.00295   -0.06684    0.10543
 26 Pd    0.07480    0.06728    0.13132
 27 Pd   -0.00906   -0.02787   -0.04068
 28 Pd   -0.15570   -0.03446   -0.08683
 29 Pd    0.02703    0.00608   -0.11870
 30 Pd    0.00054    0.00737   -0.14062
 31 Pd   -0.00929   -0.01605   -0.12036
 32 Au   -0.12898   -0.08638   -0.58060
 33 Pd   -0.12460   -0.01908   -0.37766
 34 Pd    0.02422   -0.17629   -0.11129
 35 Au   -0.10834   -0.31269   -0.89653
 36 Au    0.33230    0.12631    0.48033
 37 Pd   -0.01545   -0.42385    0.20904
 38 Au    0.06418    0.03202    0.26908
 39 Au    0.00995   -0.42191    0.03644
 40 Au    0.12329    0.08507    0.23087
 41 Pd    0.11423    0.23804    0.26606
 42 Pd    0.14666   -0.03248    0.27562
 43 Pd    0.07531    0.07086    0.12792
 44 Pd   -0.00319    0.02755   -0.12011
 45 Pd   -0.00504   -0.00387   -0.12879
 46 Pd    0.01796    0.01358   -0.12577
 47 Pd    0.15025    0.17899    0.04923
 48 Au   -0.16720    0.27077   -0.86068
 49 Pd   -0.05336    0.13291    0.03657
 50 Au    0.31920    0.33393   -0.66010
 51 Pd    0.13505   -0.02545    0.08459
 52 Pd    0.09715   -0.19084    0.09688
 53 Pd    0.18967    0.22337    0.23955
 54 Pd   -0.10024   -0.23719    0.23919
 55 Pd    0.18775    0.46392    0.38769
 56 Pd    0.00045    0.01830   -0.01048
 57 Pd   -0.20048   -0.33063   -0.06135
 58 Pd    0.01077   -0.02349   -0.07027
 59 Pd    0.18407   -0.26311   -0.16238
 60 Pd    0.16069   -0.02979   -0.09174
 61 Pd    0.04750   -0.12099   -0.07925
 62 Au   -0.01095   -0.15454    0.59913
 63 Pd   -0.06992   -0.13464   -0.07943

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.699299   -0.025679    9.939358    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.156295    2.462190    9.978001    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549180   -0.004855    9.995503    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943804    2.468016    9.994687    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.324375    3.279039   12.318562    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.939160    0.809384   12.340213    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.552256    3.290486   12.326549    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.151213    0.804856   12.341505    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547262    1.640627   14.648485    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949034    4.097988   14.646209    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.346601    1.634831   14.660731    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786800    4.115008   14.677030    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214504    4.918659   16.939683    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.779839    2.472776   16.955390    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.375396    4.915578   16.937819    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.959386    2.458525   16.938738    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.551974    4.916339   10.009284    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.948107    7.361506   10.010325    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.353340    4.919576    9.981449    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796569    7.380033    9.994073    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.230779    8.191517   12.329759    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.781530    5.785583   12.338883    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.360599    8.178150   12.338191    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.932135    5.748958   12.325684    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.369445    6.559334   14.647249    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795799    9.003680   14.644209    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222338    6.559720   14.646797    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632716    9.007577   14.629597    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.361759   -0.003446   16.941814    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.636326    7.372724   16.938627    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539855    0.000737   16.936436    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795164    7.370511   16.938462    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.364431   -0.008638    9.941940    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.783634    2.455464    9.962234    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.867165   -0.017629    9.988871    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.272674    2.426103    9.910347    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.735502    3.289127   12.364866    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281963    0.776739   12.337736    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.221276    3.279698   12.343741    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.797089    0.776933   12.320477    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.227188    1.646755   14.656752    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.645045    4.119424   14.660271    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.716937    1.635000   14.661227    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.128567    4.102707   14.646458    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539482    4.917499   16.938487    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.120532    2.456985   16.937619    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704068    4.916102   16.937921    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.298532    2.475271   16.955420    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.198139    4.941821    9.913932    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628286    7.385407   10.003657    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.734192    4.948137    9.933990    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.134541    7.369571   10.008459    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549516    8.172156   12.326520    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.140003    5.756205   12.340787    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.042363    8.167522   12.340752    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.652398    5.780260   12.355601    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052432    6.554823   14.632617    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.451103    8.977302   14.627531    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.540877    6.550643   14.626638    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.976972    8.984053   14.617427    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.718341   -0.002979   16.941324    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.963315    7.360017   16.942573    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.863648   -0.015454   17.010411    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.114044    7.358652   16.942555    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:38:20  -214.907663  -1.15
iter:   2 15:40:24  -277.455919  -0.89  -1.58
iter:   3 15:42:28  -192.065892  -1.59  -1.36
iter:   4 15:44:32  -186.591221  -2.06  -1.98
iter:   5 15:46:35  -185.948038  -2.74  -2.21
iter:   6 15:48:39  -185.701254  -2.86  -2.27
iter:   7 15:50:42  -185.369611  -3.34  -2.32
iter:   8 15:52:45  -185.130586  -3.26  -2.46
iter:   9 15:54:49  -185.085709c -3.70  -2.70
iter:  10 15:56:52  -185.081585c -4.20  -2.86
iter:  11 15:58:55  -185.066252c -4.52  -2.91
iter:  12 16:00:58  -185.062592c -4.56  -3.02
iter:  13 16:03:01  -185.059379c -4.47  -3.12
iter:  14 16:05:05  -185.062820c -4.89  -3.24
iter:  15 16:07:08  -185.059529c -5.17  -3.30
iter:  16 16:09:45  -185.057894c -5.01  -3.29
iter:  17 16:12:41  -185.054924c -5.38  -3.49
iter:  18 16:15:32  -185.054953c -5.42  -3.58
iter:  19 16:18:21  -185.054412c -5.96  -3.78
iter:  20 16:21:13  -185.055074c -6.03  -3.84
iter:  21 16:24:05  -185.054280c -6.24  -3.91
iter:  22 16:26:56  -185.054826c -6.20  -3.88
iter:  23 16:29:47  -185.054506c -6.74  -4.07c
iter:  24 16:32:36  -185.054705c -6.80  -4.17c
iter:  25 16:35:27  -185.054568c -7.06  -4.21c
iter:  26 16:38:20  -185.054823c -7.08  -4.28c
iter:  27 16:41:12  -185.054570c -7.03  -4.27c
iter:  28 16:44:06  -185.054896c -7.21  -4.30c
iter:  29 16:46:57  -185.054743c -7.32  -4.38c
iter:  30 16:49:49  -185.054889c -7.56c -4.54c

Converged after 30 iterations.

Dipole moment: (-30.588321, -1.689249, 0.047710) |e|*Ang

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

Kinetic:       -321.508636
Potential:      +47.118902
External:        +0.000000
XC:             +95.565818
Entropy (-ST):   -3.565905
Local:           -4.448021
--------------------------
Free energy:   -186.837842
Extrapolated:  -185.054889

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44703    1.43700
  0   478     -0.43787    1.39923
  0   479     -0.42415    1.34002
  0   480     -0.41807    1.31285

  1   477     -0.38969    1.17985
  1   478     -0.37619    1.11382
  1   479     -0.35077    0.98724
  1   480     -0.33648    0.91598


Fermi level: -0.35333

No gap

Forces in eV/Ang:
  0 Au    0.06961   -0.04063   -0.20007
  1 Pd    0.01035   -0.00283    0.02117
  2 Pd   -0.00477    0.00549   -0.01529
  3 Pd   -0.03951   -0.01632   -0.05486
  4 Au    0.17017    0.01444    0.01478
  5 Pd    0.10890   -0.08395   -0.00208
  6 Pd   -0.08722    0.05000    0.06453
  7 Au   -0.11327   -0.04481   -0.09872
  8 Pd   -0.00681    0.03995    0.09122
  9 Pd   -0.04144    0.06337    0.05842
 10 Pd    0.02661   -0.01714    0.01414
 11 Pd   -0.07685    0.05503    0.00511
 12 Pd    0.01370    0.04956    0.05340
 13 Pd   -0.04447    0.00641    0.08684
 14 Pd   -0.05717    0.03016    0.03155
 15 Pd   -0.03652    0.03667    0.03977
 16 Pd    0.04567    0.01219    0.05530
 17 Pd   -0.02716   -0.06177    0.05143
 18 Pd   -0.05324    0.04123   -0.01178
 19 Pd   -0.02749    0.05449   -0.00190
 20 Pd    0.01394    0.03783    0.04008
 21 Au    0.03079   -0.12607   -0.06427
 22 Pd   -0.00528    0.08478   -0.04617
 23 Pd   -0.03093    0.02592    0.07308
 24 Pd   -0.05321   -0.02844    0.09815
 25 Pd    0.03837   -0.05613    0.03182
 26 Pd    0.00303    0.06194    0.10064
 27 Pd   -0.04042   -0.02897    0.01707
 28 Pd   -0.03991   -0.04285   -0.02424
 29 Pd    0.01480    0.00657   -0.04313
 30 Pd    0.01145   -0.00979   -0.05524
 31 Pd    0.01372   -0.02059   -0.02290
 32 Au   -0.02884   -0.00171   -0.22147
 33 Pd   -0.05389    0.02210   -0.01872
 34 Pd   -0.03447   -0.10193   -0.05034
 35 Au    0.05169    0.06420   -0.20790
 36 Au   -0.05011    0.01467   -0.22499
 37 Pd    0.13829   -0.01661   -0.08059
 38 Au   -0.01375    0.15547   -0.21475
 39 Au   -0.11934   -0.00951   -0.05019
 40 Au   -0.04193   -0.12419    0.22169
 41 Pd    0.03211    0.09538    0.08965
 42 Pd    0.04954   -0.04683    0.10303
 43 Pd    0.10189    0.07003    0.12784
 44 Pd   -0.00363    0.01615   -0.02375
 45 Pd    0.03827    0.02134    0.00345
 46 Pd    0.03654    0.03807    0.00707
 47 Pd    0.04030    0.05169    0.10703
 48 Au    0.01432   -0.01026   -0.20918
 49 Pd   -0.01220    0.02569    0.04289
 50 Au   -0.01858   -0.04017   -0.16215
 51 Pd    0.06064    0.05873    0.09264
 52 Pd   -0.01457   -0.06329    0.03364
 53 Pd   -0.00619    0.02636    0.02090
 54 Pd    0.00231    0.03415   -0.05599
 55 Pd    0.01683   -0.06271   -0.09551
 56 Pd    0.04577   -0.01796    0.10601
 57 Pd    0.04738   -0.03578    0.10775
 58 Pd    0.00852   -0.01236    0.06932
 59 Pd   -0.06716   -0.03667    0.13444
 60 Pd    0.02332   -0.03682   -0.02199
 61 Pd   -0.00802   -0.04450   -0.02934
 62 Au   -0.00376   -0.05292    0.22024
 63 Pd   -0.02586   -0.07515   -0.03575

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.706538   -0.033433    9.909643    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.161967    2.462500    9.977487    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549866   -0.004879    9.993249    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.937577    2.467599    9.987995    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.336192    3.280947   12.320403    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.948586    0.798937   12.342995    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544308    3.297763   12.334867    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.142695    0.798112   12.333871    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547476    1.645309   14.660382    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.943269    4.105232   14.654221    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.345559    1.632515   14.665764    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.777188    4.123529   14.683173    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215959    4.924589   16.944139    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.772876    2.475461   16.965529    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.368886    4.918987   16.939642    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.955493    2.462688   16.941579    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.558542    4.917879   10.016534    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.943787    7.353375   10.017286    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.344422    4.924713    9.977771    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793620    7.387019    9.993102    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.234355    8.195696   12.335812    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.783027    5.778436   12.334684    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.357867    8.185748   12.335885    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.925345    5.753739   12.334826    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.362603    6.557036   14.659746    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.799962    8.996673   14.649050    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223633    6.567369   14.659508    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.628173    9.004046   14.630943    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.355385   -0.008582   16.938042    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638295    7.373522   16.932376    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.541116   -0.000241   16.928577    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796547    7.368049   16.934405    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.359613   -0.009938    9.910213    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.776128    2.457638    9.955322    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.863703   -0.031060    9.981926    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.276939    2.429108    9.876039    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.734293    3.292360   12.346412    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.296907    0.769463   12.331603    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.220597    3.297134   12.323689    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.784148    0.770460   12.315450    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.224183    1.634251   14.684001    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.650032    4.132933   14.673513    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.724250    1.629454   14.676058    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.140693    4.111288   14.662104    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539043    4.919622   16.934339    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.124658    2.459272   16.936339    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708300    4.920445   16.937076    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.304879    2.483235   16.967775    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.197555    4.944184    9.879945    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626263    7.389931   10.008824    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.736267    4.948037    9.907737    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.142920    7.375674   10.019692    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549171    8.162768   12.331451    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.141768    5.761967   12.346159    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.041326    8.168207   12.337700    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.656658    5.779366   12.350134    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057450    6.553092   14.644091    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.453710    8.969128   14.638540    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541949    6.548987   14.633324    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.971987    8.976650   14.630058    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.722964   -0.007394   16.937735    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.963048    7.353587   16.938339    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.863096   -0.023238   17.042241    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.110312    7.348689   16.937617    ( 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 16:53:55  -189.479363  -2.10
iter:   2 16:56:45  -209.503379  -1.65  -2.00
iter:   3 16:59:34  -186.510881  -2.19  -1.68
iter:   4 17:02:24  -185.295938  -2.86  -2.34
iter:   5 17:05:12  -185.178615  -3.55  -2.72
iter:   6 17:08:02  -185.155528c -3.71  -2.87
iter:   7 17:10:52  -185.132989c -4.45  -2.93
iter:   8 17:13:42  -185.127187c -4.38  -3.10
iter:   9 17:16:29  -185.121174c -4.66  -3.18
iter:  10 17:19:16  -185.123114c -5.26  -3.33
iter:  11 17:22:04  -185.119464c -5.52  -3.32
iter:  12 17:24:52  -185.118472c -5.56  -3.48
iter:  13 17:27:41  -185.117605c -5.24  -3.59
iter:  14 17:30:29  -185.118020c -5.94  -3.69
iter:  15 17:33:14  -185.117368c -6.04  -3.81
iter:  16 17:36:02  -185.119376c -5.88  -3.75
iter:  17 17:38:49  -185.117012c -6.12  -3.73
iter:  18 17:41:37  -185.116979c -6.38  -3.97
iter:  19 17:44:24  -185.116990c -6.59  -4.11c
iter:  20 17:47:10  -185.117192c -6.59  -4.28c
iter:  21 17:49:55  -185.116999c -7.22  -4.40c
iter:  22 17:52:43  -185.117261c -7.03  -4.44c
iter:  23 17:55:32  -185.117032c -7.52c -4.47c

Converged after 23 iterations.

Dipole moment: (-30.522081, -0.465361, 0.058765) |e|*Ang

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

Kinetic:       -326.405783
Potential:      +51.148001
External:        +0.000000
XC:             +96.469137
Entropy (-ST):   -3.570588
Local:           -4.543093
--------------------------
Free energy:   -186.902327
Extrapolated:  -185.117032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45257    1.43921
  0   478     -0.44249    1.39763
  0   479     -0.42689    1.33003
  0   480     -0.42145    1.30558

  1   477     -0.39573    1.18487
  1   478     -0.38138    1.11477
  1   479     -0.35645    0.99066
  1   480     -0.34160    0.91656


Fermi level: -0.35832

No gap

Forces in eV/Ang:
  0 Au   -0.01058    0.02489   -0.14159
  1 Pd   -0.02115   -0.00573    0.00444
  2 Pd   -0.00338    0.01808   -0.01481
  3 Pd   -0.00041   -0.01202    0.01944
  4 Au    0.01297   -0.00883    0.00452
  5 Pd    0.00705    0.03071   -0.03613
  6 Pd    0.01021   -0.04517    0.05409
  7 Au   -0.00573    0.03314   -0.02741
  8 Pd   -0.00917    0.00020   -0.05900
  9 Pd    0.02825   -0.00715   -0.02336
 10 Pd    0.04464    0.00681   -0.01725
 11 Pd    0.03116   -0.03110   -0.04096
 12 Pd   -0.00912    0.01292    0.07003
 13 Pd   -0.01865   -0.00003    0.07588
 14 Pd   -0.02505    0.00201    0.08579
 15 Pd   -0.00983    0.02352    0.06373
 16 Pd   -0.01629   -0.00557    0.02968
 17 Pd    0.01368   -0.01407    0.01392
 18 Pd    0.00637    0.01762    0.00903
 19 Pd    0.00049   -0.01674    0.01400
 20 Pd   -0.04019   -0.03191    0.01591
 21 Au    0.01686    0.01272   -0.04176
 22 Pd    0.03358   -0.01484   -0.01404
 23 Pd    0.07084   -0.03153    0.07009
 24 Pd    0.01558   -0.00344   -0.04587
 25 Pd   -0.01096   -0.01270   -0.04639
 26 Pd   -0.01956   -0.01443   -0.04153
 27 Pd    0.01686   -0.00154   -0.01471
 28 Pd   -0.00266   -0.01895    0.00507
 29 Pd    0.00679    0.00930    0.03282
 30 Pd    0.00396   -0.00749    0.00838
 31 Pd    0.00191   -0.01144    0.04711
 32 Au    0.00212    0.02148   -0.13786
 33 Pd   -0.00713    0.00127   -0.00615
 34 Pd    0.00828    0.00563   -0.00765
 35 Au    0.00902   -0.00575   -0.11718
 36 Au   -0.07217    0.00103   -0.05769
 37 Pd   -0.06009    0.10415   -0.04855
 38 Au    0.06007   -0.07696   -0.03440
 39 Au    0.08612    0.05102   -0.01024
 40 Au   -0.00237    0.00817   -0.04272
 41 Pd   -0.01815   -0.06290   -0.07270
 42 Pd   -0.01480    0.03361   -0.04715
 43 Pd   -0.03841   -0.01492   -0.04090
 44 Pd    0.00817    0.01393    0.08272
 45 Pd    0.02005    0.01476    0.07023
 46 Pd    0.02056    0.00831    0.08567
 47 Pd    0.00778    0.01323    0.08950
 48 Au   -0.00586    0.00500   -0.14311
 49 Pd   -0.00375   -0.01669    0.01201
 50 Au    0.00060    0.00009   -0.09667
 51 Pd   -0.01203    0.00192    0.03781
 52 Pd   -0.01740    0.06586    0.06335
 53 Pd   -0.07940   -0.03695   -0.00478
 54 Pd    0.01788    0.02324   -0.02549
 55 Pd   -0.00079   -0.05497   -0.07956
 56 Pd    0.00905    0.00571   -0.02350
 57 Pd    0.04026    0.02972    0.04776
 58 Pd   -0.00498    0.01529    0.03643
 59 Pd   -0.05325    0.02857    0.06873
 60 Pd   -0.00677   -0.03018    0.02825
 61 Pd   -0.02150   -0.00782    0.05415
 62 Au   -0.00587   -0.02519    0.16859
 63 Pd    0.00757   -0.01932    0.04423

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.707878   -0.033985    9.880582    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.162431    2.462058    9.977279    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549951   -0.002880    9.990569    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.934879    2.466294    9.987695    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.340751    3.280671   12.321653    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952398    0.798475   12.340342    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542898    3.295466   12.344524    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.139637    0.799183   12.328452    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546660    1.647110   14.658173    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.944241    4.107108   14.654723    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.349671    1.632381   14.666249    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.777096    4.123477   14.681678    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215411    4.928383   16.953747    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.767726    2.476822   16.978299    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.363502    4.920496   16.950091    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.952928    2.467012   16.949829    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.559338    4.917828   10.022916    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.943553    7.348474   10.021733    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.341307    4.928790    9.977026    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.792606    7.387810    9.994247    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.231333    8.193483   12.340224    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.785200    5.778584   12.328774    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.360403    8.186468   12.333913    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.930535    5.752157   12.346646    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.361731    6.555944   14.659272    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.800193    8.992442   14.645630    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.221992    6.568644   14.659611    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.628466    9.002500   14.629605    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.352347   -0.012781   16.937039    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639883    7.374924   16.933650    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.542046   -0.001463   16.926331    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.797256    7.365759   16.938161    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.357776   -0.008101    9.880916    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.772227    2.458539    9.951130    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.863466   -0.035762    9.978201    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.279299    2.428763    9.847448    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.726178    3.293979   12.334034    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.295285    0.778000   12.324155    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.227573    3.294561   12.312945    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.789554    0.773046   12.312490    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.223105    1.630831   14.689547    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.650009    4.131079   14.670477    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.725554    1.631292   14.676635    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.140812    4.112858   14.663350    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539835    4.922108   16.942252    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.128520    2.461838   16.943814    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.712318    4.923051   16.946534    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.308495    2.488157   16.982961    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.196239    4.946307    9.848511    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624948    7.389957   10.012224    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.737886    4.948835    9.885098    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.144913    7.378077   10.028472    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.547238    8.166600   12.340952    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.133542    5.760286   12.348160    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.042802    8.170609   12.334171    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.658592    5.773714   12.339722    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060357    6.553174   14.645512    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458909    8.968809   14.648049    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541783    6.550120   14.639891    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.964346    8.976645   14.642380    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.724261   -0.012639   16.939514    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960538    7.350008   16.942960    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.862175   -0.029440   17.075236    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.109660    7.342427   16.940812    ( 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 17:59:44  -185.909168  -2.66
iter:   2 18:02:38  -189.803528  -2.44  -2.37
iter:   3 18:05:30  -185.540650  -2.79  -2.00
iter:   4 18:08:22  -185.176001  -3.77  -2.59
iter:   5 18:11:12  -185.165296c -4.40  -3.09
iter:   6 18:14:03  -185.160460c -4.59  -3.17
iter:   7 18:16:50  -185.155447c -5.07  -3.25
iter:   8 18:19:41  -185.154118c -5.00  -3.41
iter:   9 18:22:31  -185.152941c -5.45  -3.53
iter:  10 18:25:20  -185.154197c -5.92  -3.59
iter:  11 18:28:08  -185.152399c -5.92  -3.61
iter:  12 18:30:58  -185.152604c -6.02  -3.73
iter:  13 18:33:47  -185.151862c -5.98  -3.88
iter:  14 18:36:34  -185.152010c -6.52  -4.00
iter:  15 18:39:22  -185.151675c -6.82  -4.10c
iter:  16 18:42:08  -185.152064c -6.84  -4.07c
iter:  17 18:44:56  -185.151451c -6.69  -4.11c
iter:  18 18:47:42  -185.151595c -6.86  -4.22c
iter:  19 18:50:29  -185.151503c -7.21  -4.39c
iter:  20 18:53:16  -185.151605c -7.28  -4.47c
iter:  21 18:56:03  -185.151503c -7.56c -4.53c

Converged after 21 iterations.

Dipole moment: (-29.881690, 0.684207, 0.062323) |e|*Ang

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

Kinetic:       -333.228895
Potential:      +56.875475
External:        +0.000000
XC:             +97.518839
Entropy (-ST):   -3.563655
Local:           -4.535094
--------------------------
Free energy:   -186.933330
Extrapolated:  -185.151503

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45671    1.44045
  0   478     -0.44739    1.40215
  0   479     -0.42959    1.32495
  0   480     -0.42505    1.30452

  1   477     -0.39924    1.18334
  1   478     -0.38343    1.10601
  1   479     -0.36091    0.99380
  1   480     -0.34446    0.91178


Fermi level: -0.36215

No gap

Forces in eV/Ang:
  0 Au   -0.02817    0.02048   -0.04632
  1 Pd   -0.02018    0.00446   -0.00634
  2 Pd   -0.00381    0.00228   -0.00547
  3 Pd    0.00929    0.00487    0.03747
  4 Au   -0.00240   -0.01481   -0.01770
  5 Pd    0.01018    0.01356   -0.05020
  6 Pd    0.01250   -0.03203    0.00984
  7 Au   -0.01241    0.01643   -0.02564
  8 Pd    0.00485   -0.02045   -0.03084
  9 Pd    0.03391   -0.03203    0.02167
 10 Pd    0.02121    0.00881    0.00704
 11 Pd    0.06068   -0.03633    0.00157
 12 Pd   -0.00613   -0.01020    0.01842
 13 Pd    0.00954   -0.00942    0.03013
 14 Pd    0.01055   -0.00999    0.04752
 15 Pd    0.00080   -0.00211    0.02374
 16 Pd   -0.02487   -0.01401    0.04612
 17 Pd    0.01114    0.01675    0.02884
 18 Pd    0.01712   -0.01115    0.01265
 19 Pd    0.01120   -0.00917   -0.00413
 20 Pd   -0.00187   -0.00934   -0.01545
 21 Au    0.05260   -0.02971   -0.03675
 22 Pd   -0.01909    0.03973   -0.01542
 23 Pd    0.01196   -0.01561    0.02677
 24 Pd    0.03342    0.00853   -0.01519
 25 Pd   -0.03754    0.02584   -0.02990
 26 Pd    0.00773   -0.05979   -0.04071
 27 Pd    0.03196    0.01123   -0.02918
 28 Pd    0.01262    0.00755    0.01675
 29 Pd   -0.00178   -0.00593    0.02942
 30 Pd   -0.00526    0.00541    0.00484
 31 Pd   -0.00708   -0.00735    0.03526
 32 Au    0.02025    0.01563   -0.04003
 33 Pd    0.01416    0.00259   -0.01151
 34 Pd    0.01864    0.03085   -0.00114
 35 Au   -0.01997   -0.00983   -0.07277
 36 Au   -0.00224   -0.01206   -0.03076
 37 Pd   -0.01769    0.03654   -0.05188
 38 Au    0.00564   -0.03877   -0.04029
 39 Au    0.02791    0.01849   -0.03249
 40 Au    0.02274    0.02996    0.02676
 41 Pd   -0.02662   -0.05481   -0.02146
 42 Pd   -0.03150    0.02963   -0.03403
 43 Pd   -0.06560   -0.03165   -0.03360
 44 Pd    0.00536   -0.00715    0.07271
 45 Pd    0.00282   -0.00269    0.04051
 46 Pd   -0.01277   -0.01444    0.04622
 47 Pd   -0.01408   -0.01160    0.02376
 48 Au   -0.00813   -0.01463   -0.06663
 49 Pd   -0.00077   -0.00719   -0.00042
 50 Au   -0.00074    0.00613   -0.05579
 51 Pd   -0.02770   -0.01067    0.01950
 52 Pd    0.01823    0.03973    0.04282
 53 Pd   -0.02550   -0.03707   -0.01551
 54 Pd    0.00186    0.04882   -0.01164
 55 Pd   -0.02883   -0.01497   -0.06363
 56 Pd   -0.03641   -0.00150   -0.03838
 57 Pd    0.01021    0.05561    0.03302
 58 Pd   -0.01182   -0.00635    0.01139
 59 Pd   -0.00489    0.06202    0.02513
 60 Pd   -0.01006   -0.00347    0.01860
 61 Pd   -0.00063    0.00401    0.06895
 62 Au   -0.00827    0.03413    0.08294
 63 Pd    0.00473    0.01072    0.06861

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.705459   -0.032852    9.851022    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.160876    2.462720    9.975797    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549584   -0.001577    9.987766    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.933533    2.466481    9.992266    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.344986    3.278499   12.319699    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958103    0.797941   12.331376    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542515    3.290787   12.352936    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.134220    0.800740   12.319820    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547207    1.645646   14.654872    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949006    4.104332   14.660711    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.354759    1.633228   14.669124    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.784979    4.119489   14.683071    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214456    4.929939   16.962495    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.765056    2.476647   16.992069    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.361116    4.920354   16.963547    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.950891    2.469750   16.958431    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.557178    4.915803   10.035681    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.944204    7.346913   10.030562    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.340367    4.930135    9.977782    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793315    7.388391    9.993808    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.230563    8.191850   12.341284    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.795459    5.772261   12.318827    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.357566    8.195333   12.329948    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.933199    5.750023   12.359176    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.365279    6.556364   14.659609    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.794917    8.993057   14.640156    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222898    6.560981   14.655922    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632942    9.002790   14.624286    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.351364   -0.014787   16.938426    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.640842    7.374786   16.937658    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.541904   -0.001359   16.924051    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796718    7.362795   16.944889    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.359071   -0.004941    9.851847    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.770842    2.459927    9.945172    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865706   -0.036171    9.974439    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.277979    2.427404    9.812256    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.721874    3.293587   12.318740    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.295119    0.786214   12.310410    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.231766    3.290992   12.296252    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.793760    0.775524   12.304336    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.225830    1.631320   14.703592    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.646766    4.124328   14.668800    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.722710    1.635847   14.674944    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.132701    4.110363   14.662135    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.541019    4.922621   16.957336    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131854    2.463164   16.953890    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.713114    4.922908   16.958644    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.309495    2.490622   16.997344    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.193946    4.945623    9.813108    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.623651    7.389952   10.015072    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.739297    4.950504    9.857807    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.143296    7.378878   10.038811    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549412    8.172773   12.354088    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.125831    5.754741   12.347976    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043494    8.180061   12.329941    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.655792    5.768603   12.322859    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056768    6.552549   14.642438    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.463618    8.975881   14.660874    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539957    6.549159   14.646556    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958780    8.985202   14.655522    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.724422   -0.016846   16.942591    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959200    7.347311   16.955836    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.860181   -0.028617   17.113434    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.109189    7.338716   16.952774    ( 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 19:00:05  -185.952365  -2.47
iter:   2 19:02:55  -185.732780  -2.58  -2.33
iter:   3 19:05:42  -185.811223c -3.23  -2.51
iter:   4 19:08:30  -185.194799  -3.76  -2.42
iter:   5 19:11:21  -185.186586  -4.52  -3.02
iter:   6 19:14:08  -185.178018c -4.49  -3.12
iter:   7 19:16:55  -185.176101c -4.86  -3.27
iter:   8 19:19:44  -185.175066c -5.19  -3.40
iter:   9 19:22:33  -185.174498c -5.55  -3.48
iter:  10 19:25:19  -185.175352c -5.34  -3.58
iter:  11 19:28:03  -185.174282c -5.79  -3.73
iter:  12 19:30:47  -185.174344c -6.09  -3.67
iter:  13 19:33:31  -185.173910c -6.29  -3.92
iter:  14 19:36:17  -185.173413c -6.33  -4.00
iter:  15 19:39:02  -185.173254c -6.49  -4.12c
iter:  16 19:41:49  -185.173318c -6.90  -4.24c
iter:  17 19:44:35  -185.173090c -7.09  -4.30c
iter:  18 19:47:22  -185.173319c -7.11  -4.31c
iter:  19 19:50:08  -185.173254c -7.27  -4.39c
iter:  20 19:52:57  -185.173185c -7.31  -4.52c
iter:  21 19:55:44  -185.173231c -7.65c -4.62c

Converged after 21 iterations.

Dipole moment: (-29.531366, 1.246704, 0.063722) |e|*Ang

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

Kinetic:       -339.503710
Potential:      +62.002802
External:        +0.000000
XC:             +98.659650
Entropy (-ST):   -3.554033
Local:           -4.554957
--------------------------
Free energy:   -186.950248
Extrapolated:  -185.173231

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46180    1.44370
  0   478     -0.45262    1.40611
  0   479     -0.43266    1.31953
  0   480     -0.42800    1.29849

  1   477     -0.40265    1.17915
  1   478     -0.38494    1.09229
  1   479     -0.36580    0.99685
  1   480     -0.34775    0.90685


Fermi level: -0.36643

No gap

Forces in eV/Ang:
  0 Au   -0.00779    0.01129    0.01554
  1 Pd   -0.02366    0.00376   -0.02643
  2 Pd   -0.00694   -0.00745   -0.00420
  3 Pd    0.01063    0.00636    0.02450
  4 Au   -0.01388    0.00539    0.01477
  5 Pd   -0.02348    0.01074   -0.02857
  6 Pd    0.01919   -0.01798   -0.00443
  7 Au    0.02540   -0.00041   -0.01001
  8 Pd    0.00458   -0.02937   -0.00218
  9 Pd    0.01235   -0.01990    0.04563
 10 Pd    0.00222    0.01083    0.00232
 11 Pd    0.02392   -0.02355    0.01402
 12 Pd   -0.00026   -0.02219   -0.01213
 13 Pd    0.01584   -0.00253    0.01170
 14 Pd    0.03195   -0.01227   -0.00452
 15 Pd    0.00887   -0.01940   -0.00756
 16 Pd   -0.01620   -0.00611    0.04268
 17 Pd    0.00035    0.02519    0.03847
 18 Pd    0.01718   -0.01592    0.01912
 19 Pd    0.00691   -0.00045   -0.00751
 20 Pd   -0.00589    0.01228   -0.01917
 21 Au   -0.01721    0.01189   -0.00401
 22 Pd   -0.00472   -0.01660    0.00494
 23 Pd    0.00316    0.00228    0.00081
 24 Pd    0.02492    0.01429    0.00518
 25 Pd   -0.01047    0.02155    0.00165
 26 Pd    0.01036   -0.01973   -0.01306
 27 Pd    0.00229    0.00500   -0.00275
 28 Pd    0.01208    0.01940    0.02693
 29 Pd   -0.01134   -0.01257   -0.00711
 30 Pd   -0.00827   -0.00038   -0.01659
 31 Pd   -0.00480    0.00223   -0.01009
 32 Au    0.01992    0.00221    0.02885
 33 Pd    0.02063   -0.00037   -0.03554
 34 Pd    0.00519    0.02318   -0.00727
 35 Au   -0.01675    0.01337   -0.03740
 36 Au    0.00845   -0.00080   -0.01056
 37 Pd   -0.01960    0.01025   -0.00668
 38 Au   -0.00347   -0.03949   -0.00492
 39 Au    0.01745    0.00717    0.01398
 40 Au    0.00697    0.01915   -0.02038
 41 Pd   -0.00353   -0.02140   -0.01611
 42 Pd   -0.01031    0.01445   -0.01583
 43 Pd   -0.02593   -0.01844    0.01617
 44 Pd   -0.01030   -0.01648    0.01072
 45 Pd   -0.01646   -0.00902   -0.00795
 46 Pd   -0.02076   -0.01989   -0.01540
 47 Pd   -0.00849   -0.02277   -0.00014
 48 Au    0.00508   -0.01734   -0.01746
 49 Pd    0.00428    0.00260   -0.02900
 50 Au   -0.02111   -0.00580   -0.01312
 51 Pd   -0.01866   -0.00429    0.01086
 52 Pd    0.00122   -0.00537    0.02058
 53 Pd    0.01124    0.00748   -0.00208
 54 Pd    0.01197    0.00195    0.01398
 55 Pd    0.00341    0.00701   -0.02492
 56 Pd   -0.02651    0.00560   -0.01723
 57 Pd   -0.00699    0.02713    0.00667
 58 Pd   -0.01619   -0.01694    0.03067
 59 Pd    0.02321    0.02753   -0.00099
 60 Pd   -0.01237    0.02215    0.00989
 61 Pd    0.00166    0.01471    0.03207
 62 Au    0.00036    0.03116    0.00995
 63 Pd    0.00872    0.02482    0.03255

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.704554   -0.031386    9.845952    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.157720    2.463186    9.972643    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548647   -0.002063    9.986625    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.934331    2.467038    9.995640    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.345213    3.278837   12.321306    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956937    0.798868   12.326351    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544245    3.287893   12.354561    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.135635    0.800932   12.316478    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547694    1.642229   14.654189    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951144    4.101934   14.667134    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.356355    1.634582   14.669739    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.788725    4.116202   14.684571    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214293    4.927990   16.963335    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.766075    2.476364   16.996725    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.363936    4.919103   16.965967    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.951312    2.468315   16.959641    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.555100    4.914818   10.043210    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.944289    7.349125   10.036853    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.341972    4.928886    9.980160    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794055    7.388624    9.992978    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.229466    8.193018   12.339585    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.795262    5.772036   12.316101    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.356885    8.195066   12.329521    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.934422    5.749860   12.362220    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.368529    6.557893   14.660488    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793073    8.995201   14.639338    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224088    6.557822   14.654124    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633745    9.003216   14.623172    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.352362   -0.013245   16.941698    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639801    7.373411   16.937416    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.541019   -0.001525   16.921475    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796183    7.362388   16.944956    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.361443   -0.004034    9.848313    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.772659    2.460242    9.939934    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.866491   -0.034112    9.972632    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.276239    2.429167    9.800296    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.721235    3.293541   12.313246    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.293129    0.789485   12.306649    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.232434    3.286115   12.291516    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796448    0.777152   12.304387    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.226743    1.632904   14.704267    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.645924    4.120865   14.666560    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.721270    1.638217   14.673065    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.128784    4.108148   14.664337    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.540024    4.920984   16.961394    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.130830    2.462570   16.955084    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.711211    4.920866   16.959420    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.308975    2.488751   17.000952    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.194259    4.943449    9.803221    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.623854    7.390271   10.012449    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.736881    4.949788    9.850350    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.141146    7.378896   10.042554    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549605    8.173227   12.359231    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.125260    5.754654   12.347796    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045195    8.182098   12.330371    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.655896    5.767756   12.316098    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053507    6.553056   14.640442    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464166    8.980152   14.664674    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.537790    6.547080   14.651947    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.959774    8.989715   14.658838    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.723071   -0.015361   16.944324    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958947    7.348294   16.961796    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.859856   -0.025402   17.123150    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.110053    7.340437   16.958522    ( 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 19:59:50  -185.288619  -3.29
iter:   2 20:02:41  -185.264434  -3.48  -2.79
iter:   3 20:05:41  -185.278986c -4.02  -2.92
iter:   4 20:08:36  -185.181383c -4.59  -2.82
iter:   5 20:11:48  -185.180250c -5.27  -3.45
iter:   6 20:14:43  -185.178289c -5.31  -3.54
iter:   7 20:17:33  -185.177927c -5.65  -3.69
iter:   8 20:20:29  -185.177767c -6.01  -3.80
iter:   9 20:23:21  -185.177931c -6.33  -3.88
iter:  10 20:26:15  -185.177723c -6.13  -3.95
iter:  11 20:29:07  -185.178035c -6.20  -3.74
iter:  12 20:31:54  -185.177624c -6.78  -4.12c
iter:  13 20:34:44  -185.177670c -7.02  -4.22c
iter:  14 20:37:35  -185.177647c -7.18  -4.27c
iter:  15 20:40:29  -185.177649c -7.14  -4.35c
iter:  16 20:43:22  -185.177431c -7.20  -4.45c
iter:  17 20:46:31  -185.177678c -7.43c -4.36c

Converged after 17 iterations.

Dipole moment: (-29.515210, 1.010428, 0.062809) |e|*Ang

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

Kinetic:       -341.867376
Potential:      +64.012102
External:        +0.000000
XC:             +99.006994
Entropy (-ST):   -3.551746
Local:           -4.553525
--------------------------
Free energy:   -186.953551
Extrapolated:  -185.177678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46374    1.44561
  0   478     -0.45416    1.40639
  0   479     -0.43393    1.31865
  0   480     -0.42938    1.29805

  1   477     -0.40369    1.17708
  1   478     -0.38566    1.08857
  1   479     -0.36717    0.99633
  1   480     -0.34890    0.90531


Fermi level: -0.36790

No gap

Forces in eV/Ang:
  0 Au   -0.00904    0.00355    0.03306
  1 Pd   -0.00985    0.00697   -0.02736
  2 Pd    0.00410   -0.00699   -0.01470
  3 Pd    0.00699    0.00723    0.00381
  4 Au   -0.00435    0.00596    0.02309
  5 Pd    0.00629   -0.00434    0.00120
  6 Pd    0.00127    0.01049    0.01739
  7 Au   -0.00875   -0.00206    0.00618
  8 Pd    0.00181   -0.01034    0.00163
  9 Pd   -0.01035    0.00711    0.02003
 10 Pd   -0.00982   -0.00631   -0.00099
 11 Pd   -0.00003    0.00514   -0.00449
 12 Pd    0.00811   -0.00826   -0.01267
 13 Pd    0.01344   -0.00567    0.00059
 14 Pd    0.01871    0.00209   -0.01621
 15 Pd    0.00105   -0.02129   -0.00648
 16 Pd   -0.00681    0.00746    0.01463
 17 Pd   -0.00836    0.01267    0.01771
 18 Pd    0.00003   -0.00471    0.00414
 19 Pd   -0.00178   -0.00359   -0.01170
 20 Pd    0.00821   -0.00355   -0.00539
 21 Au    0.00623   -0.00173    0.01560
 22 Pd   -0.00492    0.00073    0.02092
 23 Pd   -0.01646    0.00139    0.02527
 24 Pd   -0.00661    0.00543    0.01384
 25 Pd    0.00084    0.00742    0.00222
 26 Pd    0.00420    0.00250   -0.01571
 27 Pd    0.00041   -0.00005    0.00220
 28 Pd    0.00284    0.00533    0.01547
 29 Pd   -0.00705   -0.00681   -0.01378
 30 Pd   -0.00386   -0.00915   -0.00503
 31 Pd    0.00129    0.00807   -0.01551
 32 Au    0.00768   -0.00214    0.04480
 33 Pd    0.00105   -0.00121   -0.02345
 34 Pd    0.00469    0.00228    0.00086
 35 Au   -0.00344   -0.00044   -0.01752
 36 Au    0.02004    0.00644    0.00314
 37 Pd    0.01672   -0.02374    0.00121
 38 Au   -0.00760    0.01730   -0.00634
 39 Au   -0.01852   -0.01411    0.01117
 40 Au    0.00136   -0.00562   -0.00107
 41 Pd    0.00763    0.00761   -0.02379
 42 Pd    0.00652   -0.00157   -0.01993
 43 Pd    0.00762   -0.00107   -0.00255
 44 Pd   -0.00866   -0.00985   -0.00812
 45 Pd   -0.01069   -0.01219   -0.01192
 46 Pd   -0.01626   -0.00091   -0.02697
 47 Pd   -0.00353   -0.01891   -0.00856
 48 Au   -0.00488    0.00465    0.01168
 49 Pd    0.00668    0.00470   -0.02076
 50 Au   -0.00254    0.00569    0.00173
 51 Pd   -0.00197   -0.00631   -0.00140
 52 Pd   -0.00007   -0.01127    0.02226
 53 Pd    0.01710    0.00347    0.02361
 54 Pd   -0.00075   -0.00291    0.02149
 55 Pd   -0.00491    0.00774   -0.00328
 56 Pd   -0.00009    0.00711    0.00172
 57 Pd   -0.00328   -0.00351    0.00907
 58 Pd   -0.00197   -0.00602    0.02297
 59 Pd    0.00994   -0.00960   -0.00598
 60 Pd   -0.00773    0.01551    0.00636
 61 Pd    0.00140    0.01359   -0.00258
 62 Au    0.00291    0.01086   -0.02589
 63 Pd   -0.00082    0.02008   -0.00127

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    68.347    68.347   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    275.983   275.983   1.1% |
Hamiltonian:                                60.417     0.187   0.0% |
 Atomic:                                     5.665     3.630   0.0% |
  XC Correction:                             2.035     2.035   0.0% |
 Calculate atomic Hamiltonians:             23.548    23.548   0.1% |
 Communicate:                                0.011     0.011   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.092     0.092   0.0% |
 XC 3D grid:                                30.911    30.911   0.1% |
LCAO initialization:                       325.568     0.437   0.0% |
 LCAO eigensolver:                          13.428     0.005   0.0% |
  Calculate projections:                     0.205     0.205   0.0% |
  DenseAtomicCorrection:                     0.116     0.116   0.0% |
  Distribute overlap matrix:                 1.379     1.379   0.0% |
  Orbital Layouts:                           2.410     2.410   0.0% |
  Potential matrix:                          9.180     9.180   0.0% |
  Sum over cells:                            0.134     0.134   0.0% |
 LCAO to grid:                             303.495   303.495   1.2% |
 Set positions (LCAO WFS):                   8.209     0.572   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     7.182     7.182   0.0% |
  ST tci:                                    0.370     0.370   0.0% |
  mktci:                                     0.081     0.081   0.0% |
PWDescriptor:                                1.157     1.157   0.0% |
Redistribute:                                0.083     0.083   0.0% |
SCF-cycle:                               23630.550   581.280   2.4% ||
 Davidson:                               20705.330  3871.525  15.8% |-----|
  Apply H:                                1702.940  1672.636   6.8% |--|
   HMM T:                                   30.304    30.304   0.1% |
  Subspace diag:                          3313.886     0.048   0.0% |
   calc_h_matrix:                         2340.399   648.904   2.7% ||
    Apply H:                              1691.495  1659.494   6.8% |--|
     HMM T:                                 32.001    32.001   0.1% |
   diagonalize:                             76.372    76.372   0.3% |
   rotate_psi:                             897.067   897.067   3.7% ||
  calc. matrices:                         7499.644  4029.035  16.5% |------|
   Apply H:                               3470.609  3406.596  13.9% |-----|
    HMM T:                                  64.014    64.014   0.3% |
  diagonalize:                            2839.735  2839.735  11.6% |----|
  rotate_psi:                             1477.599  1477.599   6.0% |-|
 Density:                                 1519.542     0.013   0.0% |
  Atomic density matrices:                   6.783     6.783   0.0% |
  Mix:                                     618.390   618.390   2.5% ||
  Multipole moments:                         0.233     0.233   0.0% |
  Pseudo density:                          894.124   894.114   3.7% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              748.035     4.300   0.0% |
  Atomic:                                   96.310    51.300   0.2% |
   XC Correction:                           45.010    45.010   0.2% |
  Calculate atomic Hamiltonians:           491.537   491.537   2.0% ||
  Communicate:                               0.293     0.293   0.0% |
  Poisson:                                   2.250     2.250   0.0% |
  XC 3D grid:                              153.344   153.344   0.6% |
 Orthonormalize:                            76.363     0.004   0.0% |
  calc_s_matrix:                            13.842    13.842   0.1% |
  inverse-cholesky:                          1.175     1.175   0.0% |
  projections:                              43.109    43.109   0.2% |
  rotate_psi_s:                             18.233    18.233   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     117.336   117.336   0.5% |
-------------------------------------------------------------------
Total:                                             24479.444 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 20:47:21 2023
