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

User:   lacmarco@node029.cluster
Date:   Mon Mar 27 18:24:17 2023
Arch:   x86_64
Pid:    74222
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.56 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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     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 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 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 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au    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 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     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 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 18:31:55  -242.169182
iter:   2 18:34:02  -224.994591  -1.29  -1.20
iter:   3 18:36:08  -223.477410  -1.42  -1.27
iter:   4 18:38:14  -233.049651  -0.94  -1.29
iter:   5 18:40:20  -205.417308  -0.79  -1.34
iter:   6 18:42:25  -194.096815  -1.81  -1.74
iter:   7 18:44:19  -189.779165  -1.95  -1.80
iter:   8 18:46:46  -188.627678  -2.40  -1.84
iter:   9 18:48:36  -188.192259  -2.18  -1.93
iter:  10 18:50:25  -186.973244  -2.56  -2.02
iter:  11 18:52:23  -186.747208  -3.05  -2.13
iter:  12 18:54:42  -186.513030c -2.94  -2.18
iter:  13 18:57:03  -186.394432c -2.97  -2.26
iter:  14 18:59:24  -186.347698c -3.33  -2.35
iter:  15 19:01:43  -186.350538c -3.75  -2.42
iter:  16 19:04:02  -186.388260c -3.32  -2.48
iter:  17 19:06:23  -186.295805c -3.82  -2.50
iter:  18 19:08:44  -186.258905c -4.06  -2.65
iter:  19 19:11:03  -186.250146c -4.33  -2.78
iter:  20 19:13:25  -186.241633c -4.39  -2.88
iter:  21 19:15:40  -186.235775c -4.40  -3.01
iter:  22 19:17:49  -186.231936c -4.89  -3.18
iter:  23 19:19:58  -186.233038c -5.07  -3.30
iter:  24 19:22:06  -186.227699c -5.38  -3.33
iter:  25 19:24:13  -186.227693c -5.24  -3.50
iter:  26 19:26:37  -186.226972c -5.53  -3.62
iter:  27 19:29:05  -186.226773c -6.00  -3.70
iter:  28 19:31:33  -186.226719c -6.18  -3.74
iter:  29 19:33:59  -186.227005c -6.35  -3.77
iter:  30 19:36:31  -186.226323c -6.42  -3.80
iter:  31 19:39:01  -186.226523c -6.29  -3.85
iter:  32 19:41:30  -186.226434c -6.61  -3.96
iter:  33 19:43:57  -186.226422c -6.80  -4.03c
iter:  34 19:46:27  -186.226499c -6.93  -4.11c
iter:  35 19:48:57  -186.226707c -6.83  -4.15c
iter:  36 19:51:13  -186.226405c -7.14  -4.21c
iter:  37 19:53:38  -186.226525c -7.49c -4.31c

Converged after 37 iterations.

Dipole moment: (-33.789590, -0.019549, 0.001813) |e|*Ang

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

Kinetic:       -314.926835
Potential:      +39.514529
External:        +0.000000
XC:             +95.437218
Entropy (-ST):   -3.600595
Local:           -4.451139
--------------------------
Free energy:   -188.026823
Extrapolated:  -186.226525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45519    1.46214
  0   478     -0.44142    1.40631
  0   479     -0.42804    1.34898
  0   480     -0.41532    1.29194

  1   477     -0.37373    1.09245
  1   478     -0.36993    1.07360
  1   479     -0.36043    1.02625
  1   480     -0.35308    0.98949


Fermi level: -0.35518

No gap

Forces in eV/Ang:
  0 Pd   -0.10721    0.08734   -0.05969
  1 Au   -0.19183   -0.02038   -0.43305
  2 Pd    0.08027   -0.10720    0.01693
  3 Au    0.19565    0.00190   -0.43311
  4 Pd    0.10417    0.08327    0.17000
  5 Pd    0.02410   -0.14655    0.26400
  6 Pd   -0.00586    0.13285    0.37337
  7 Pd    0.04601    0.03124    0.22819
  8 Pd   -0.13442   -0.09262   -0.26879
  9 Pd    0.11607    0.07731   -0.36592
 10 Pd   -0.07959    0.07942   -0.40402
 11 Pd   -0.23896    0.14606   -0.08414
 12 Pd   -0.02362   -0.04997    0.02337
 13 Pd    0.02446    0.27153    0.09248
 14 Pd    0.14063   -0.01874   -0.06101
 15 Au    0.00889    0.00201    0.44554
 16 Pd    0.07721    0.12533    0.06411
 17 Pd   -0.08030   -0.05636   -0.04732
 18 Pd   -0.01910   -0.01808    0.06790
 19 Au    0.12607   -0.05869   -0.57821
 20 Pd    0.29122    0.05529    0.21696
 21 Pd    0.08040   -0.27818    0.19205
 22 Au   -0.15697    0.09341    0.20807
 23 Pd   -0.08474   -0.13819    0.07058
 24 Pd   -0.08315   -0.14243   -0.10130
 25 Pd    0.07866    0.17242   -0.06731
 26 Pd    0.04672    0.06683   -0.20832
 27 Pd   -0.11572   -0.06070   -0.22772
 28 Au   -0.21834   -0.00945    0.48591
 29 Pd   -0.07129   -0.07968   -0.04470
 30 Pd   -0.10835   -0.00510   -0.05315
 31 Au   -0.00713    0.00110    0.38294
 32 Pd   -0.01442   -0.00596    0.07527
 33 Pd    0.10788   -0.01480    0.11333
 34 Pd    0.04586    0.13648    0.11672
 35 Pd   -0.11832   -0.00153    0.12325
 36 Pd   -0.01384    0.02210    0.03954
 37 Pd   -0.03435    0.08258   -0.07862
 38 Pd   -0.08207    0.04488   -0.23594
 39 Pd   -0.04116   -0.01814   -0.08351
 40 Au   -0.09712   -0.01015   -0.24259
 41 Au    0.12505    0.20026    0.00468
 42 Pd    0.28083   -0.12031   -0.07725
 43 Pd    0.02749   -0.07023   -0.22652
 44 Au   -0.01147   -0.00815    0.44560
 45 Pd   -0.19811   -0.13713   -0.08863
 46 Pd   -0.11712   -0.06357    0.02639
 47 Pd    0.14509    0.05237    0.13630
 48 Pd    0.08272   -0.08928    0.10673
 49 Pd   -0.00520    0.01359    0.06512
 50 Pd   -0.14082    0.00515    0.10057
 51 Au    0.00548    0.00014   -0.40148
 52 Pd   -0.06248    0.02923    0.17252
 53 Pd    0.02223   -0.07886    0.23759
 54 Pd   -0.10780    0.05693    0.20843
 55 Pd   -0.01356    0.05196   -0.07915
 56 Pd   -0.05942    0.05494   -0.26346
 57 Pd   -0.08052   -0.13462   -0.51816
 58 Pd    0.09745    0.01138   -0.40898
 59 Pd    0.11834   -0.13876   -0.09747
 60 Pd    0.07270    0.10319   -0.07206
 61 Pd    0.14329    0.01108   -0.02676
 62 Au    0.29838    0.04108    0.61729
 63 Au   -0.09958   -0.16950    0.45820

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691551    0.008734    9.994031    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.101853    2.455334    9.956695    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547827   -0.010720   10.001693    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.978130    2.457562    9.956689    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387747    3.284823   12.333832    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960975    0.804469   12.343232    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539214    3.289781   12.354170    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125637    0.822248   12.339651    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526359    1.628986   14.606786    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.970172    4.103351   14.597073    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369371    1.646190   14.593263    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.772198    4.110226   14.625252    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212496    4.909747   16.952835    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798540    2.484526   16.959746    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.391393    4.912870   16.944397    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.959454    2.457573   16.995052    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547522    4.927277   10.006411    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.950535    7.366480    9.995268    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375420    4.912936   10.006790    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.808701    7.366247    9.942179    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.243981    8.196769   12.338529    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804133    5.706050   12.336038    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.361632    8.200581   12.337639    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.950091    5.720049   12.323891    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.369014    6.538749   14.623535    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.803959    9.027606   14.626934    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.219531    6.559675   14.612833    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.622051    9.004295   14.610893    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.355495   -0.000945   16.999089    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.626493    7.364148   16.946028    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.528965   -0.000510   16.945182    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.795380    7.372226   16.988792    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.375888   -0.000596   10.007527    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.806882    2.455892   10.011333    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.869329    0.013648   10.011672    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.271676    2.457219   10.012325    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700888    3.278706   12.320787    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.280072    0.827382   12.308971    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206651    3.280984   12.293238    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791978    0.817310   12.308482    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.205146    1.637233   14.609407    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.646128    4.115646   14.634133    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.730355    1.626217   14.625940    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123785    4.088597   14.611013    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.538654    4.913929   16.995057    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.101226    2.443659   16.941635    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.690560    4.908387   16.953137    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.298017    2.462609   16.964128    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.223131    4.905816   10.010673    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633102    7.373475   10.006512    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.688190    4.915259   10.010057    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121584    7.372130    9.959852    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.533553    8.194163   12.334084    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.123259    5.725982   12.340591    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.041607    8.196934   12.337676    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632267    5.739064   12.308917    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.046445    6.558486   14.607319    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.463100    8.996902   14.581849    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.549545    6.554130   14.592767    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.970399    8.996489   14.623918    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.709542    0.010319   16.943291    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.972894    7.373224   16.947822    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.894580    0.004108   17.012227    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.111079    7.355166   16.996318    ( 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 19:57:41  -192.483638  -1.64
iter:   2 20:00:05  -206.200103  -1.68  -1.94
iter:   3 20:02:18  -187.680641  -2.17  -1.71
iter:   4 20:04:30  -186.731388  -2.79  -2.30
iter:   5 20:06:44  -186.602245  -3.41  -2.55
iter:   6 20:08:56  -186.582584c -3.54  -2.66
iter:   7 20:10:49  -186.552927c -3.79  -2.69
iter:   8 20:12:45  -186.510951c -3.82  -2.77
iter:   9 20:14:34  -186.500232c -4.24  -2.96
iter:  10 20:16:23  -186.497687c -4.73  -3.08
iter:  11 20:18:12  -186.494772c -5.04  -3.14
iter:  12 20:20:01  -186.493155c -5.00  -3.19
iter:  13 20:21:50  -186.494470c -5.02  -3.28
iter:  14 20:23:38  -186.493305c -5.18  -3.28
iter:  15 20:25:27  -186.491557c -5.41  -3.37
iter:  16 20:27:15  -186.491402c -5.77  -3.44
iter:  17 20:29:04  -186.490980c -5.77  -3.53
iter:  18 20:30:52  -186.490820c -5.80  -3.56
iter:  19 20:32:41  -186.490722c -5.91  -3.67
iter:  20 20:34:30  -186.490589c -6.02  -3.66
iter:  21 20:36:19  -186.490269c -6.18  -3.77
iter:  22 20:38:09  -186.490425c -6.21  -3.81
iter:  23 20:39:58  -186.490170c -6.46  -3.88
iter:  24 20:41:47  -186.490260c -6.55  -3.95
iter:  25 20:43:28  -186.490144c -6.76  -3.99
iter:  26 20:45:34  -186.490325c -6.77  -4.04c
iter:  27 20:47:40  -186.490127c -6.83  -4.05c
iter:  28 20:49:47  -186.490241c -7.05  -4.14c
iter:  29 20:52:02  -186.490164c -7.24  -4.19c
iter:  30 20:54:29  -186.490217c -7.58c -4.26c

Converged after 30 iterations.

Dipole moment: (-34.277723, -1.703203, -0.002925) |e|*Ang

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

Kinetic:       -338.649997
Potential:      +60.546999
External:        +0.000000
XC:             +97.792889
Entropy (-ST):   -3.603434
Local:           -4.378390
--------------------------
Free energy:   -188.291934
Extrapolated:  -186.490217

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45769    1.45055
  0   478     -0.44528    1.39976
  0   479     -0.42984    1.33297
  0   480     -0.42213    1.29828

  1   477     -0.38197    1.10639
  1   478     -0.37507    1.07220
  1   479     -0.36814    1.03766
  1   480     -0.35530    0.97345


Fermi level: -0.36061

No gap

Forces in eV/Ang:
  0 Pd   -0.02340   -0.01494    0.01914
  1 Au    0.02426    0.00741   -0.13836
  2 Pd    0.02662   -0.01237    0.09187
  3 Au   -0.00326   -0.00494   -0.08600
  4 Pd   -0.01540   -0.03858   -0.11310
  5 Pd   -0.00333    0.07136   -0.06562
  6 Pd    0.02303   -0.06722   -0.12469
  7 Pd    0.02334    0.05078   -0.11803
  8 Pd    0.08926    0.02671    0.05658
  9 Pd   -0.05015   -0.02620    0.10853
 10 Pd   -0.09114   -0.02157    0.04476
 11 Pd    0.02727    0.02679    0.01408
 12 Pd   -0.01544   -0.00670   -0.03377
 13 Pd    0.03630    0.05101   -0.04583
 14 Pd    0.01337   -0.00593   -0.05908
 15 Au   -0.04131    0.02962    0.09234
 16 Pd   -0.00422   -0.01685    0.10324
 17 Pd    0.00250    0.01077    0.04970
 18 Pd    0.03483    0.00847    0.09510
 19 Au    0.00110   -0.01706   -0.12908
 20 Pd   -0.06026   -0.04781   -0.06941
 21 Pd    0.01306    0.05898   -0.05358
 22 Au    0.12622   -0.09223   -0.17737
 23 Pd    0.02419    0.00372   -0.10225
 24 Pd    0.05718    0.00415    0.03019
 25 Pd    0.03835   -0.07652    0.07039
 26 Pd   -0.08280    0.05800    0.00258
 27 Pd    0.01145    0.02640    0.13224
 28 Au    0.04775   -0.01225    0.08916
 29 Pd   -0.05533   -0.05584   -0.10343
 30 Pd   -0.05587    0.01184   -0.08437
 31 Au    0.01092    0.00093    0.12056
 32 Pd   -0.00438   -0.02800    0.08570
 33 Pd    0.02657   -0.00806    0.05097
 34 Pd    0.00576    0.02991    0.07846
 35 Pd   -0.04871    0.01333    0.03714
 36 Pd   -0.00643   -0.02020   -0.05481
 37 Pd   -0.00054    0.07518   -0.01670
 38 Pd    0.01090    0.02115   -0.01109
 39 Pd   -0.03244    0.01175   -0.13459
 40 Au    0.02404   -0.00519    0.07997
 41 Au   -0.05478   -0.04772   -0.01799
 42 Pd   -0.03964   -0.01056   -0.04516
 43 Pd    0.07701    0.02074    0.09222
 44 Au    0.01529   -0.03572    0.10153
 45 Pd   -0.04278   -0.03003   -0.09630
 46 Pd   -0.02464   -0.03019   -0.01366
 47 Pd    0.03604    0.01840   -0.01744
 48 Pd    0.01970   -0.01743    0.03239
 49 Pd    0.03149    0.01966    0.05758
 50 Pd   -0.04215    0.01409    0.09423
 51 Au   -0.02650    0.01622   -0.11378
 52 Pd   -0.08085   -0.01686   -0.13218
 53 Pd   -0.04579    0.04554   -0.05627
 54 Pd    0.03242   -0.04868   -0.11913
 55 Pd    0.00653    0.00642   -0.07542
 56 Pd    0.04733    0.05774   -0.00255
 57 Pd   -0.03670   -0.01504    0.12172
 58 Pd   -0.02128   -0.04345    0.05365
 59 Pd   -0.02874    0.03264    0.11959
 60 Pd    0.05400    0.02591   -0.05725
 61 Pd    0.03191   -0.02535   -0.07498
 62 Au   -0.01251    0.01911    0.18633
 63 Au   -0.00697    0.02190    0.09539

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687847    0.008309    9.995226    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.101920    2.455831    9.937295    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.551522   -0.013307   10.011205    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.980236    2.457086    9.942588    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387485    3.281954   12.324499    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960938    0.809869   12.339877    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541473    3.284630   12.346196    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128573    0.827778   12.330543    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533722    1.630537   14.609167    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966540    4.101661   14.603503    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.359152    1.644995   14.592763    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.771982    4.114756   14.625629    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.210639    4.908446   16.949708    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.802519    2.493071   16.956257    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.394498    4.912036   16.937655    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.955382    2.460596   17.009949    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548056    4.927131   10.017661    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.949789    7.366869    9.999710    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378708    4.913568   10.017263    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.810382    7.363790    9.921910    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.241506    8.192617   12.334204    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.806457    5.708556   12.333004    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.372456    8.192407   12.322274    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.951485    5.718705   12.314418    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373767    6.537395   14.625330    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.808821    9.022006   14.633223    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.211730    6.566379   14.610500    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.621769    9.006212   14.621446    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.357610   -0.002303   17.014167    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.620003    7.357503   16.935000    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.521960    0.000624   16.935979    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.796397    7.372334   17.005766    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.375264   -0.003505   10.017141    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810916    2.454892   10.017904    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.870484    0.018376   10.021069    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.265271    2.458549   10.017620    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700064    3.276937   12.315730    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.279590    0.836022   12.306301    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206733    3.283684   12.289177    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788181    0.818274   12.293816    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.206371    1.636580   14.614482    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.642139    4.113309   14.632369    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.729839    1.623650   14.620406    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.131924    4.089822   14.617529    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.540059    4.910211   17.010886    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.094427    2.438912   16.930781    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.686607    4.904539   16.952082    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.303472    2.465124   16.964059    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.226155    4.902940   10.015281    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.636225    7.375634   10.013152    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.682168    4.916750   10.020850    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.118969    7.373774    9.943334    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.524590    8.192819   12.322851    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.118900    5.729611   12.337853    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043547    8.192715   12.328211    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632759    5.740361   12.300296    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.050497    6.565016   14.603780    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458381    8.993703   14.587719    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.548604    6.549873   14.593106    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.968964    8.998065   14.634812    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.715914    0.014227   16.936598    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.977909    7.370796   16.939898    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.897030    0.006554   17.038778    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.109133    7.355273   17.011681    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:58:05  -187.353119  -2.58
iter:   2 21:00:31  -191.854126  -2.38  -2.38
iter:   3 21:03:01  -186.804093  -2.78  -2.00
iter:   4 21:05:31  -186.556362  -3.56  -2.67
iter:   5 21:08:03  -186.545867c -4.16  -3.12
iter:   6 21:10:33  -186.541180c -4.70  -3.18
iter:   7 21:13:44  -186.538261c -5.03  -3.27
iter:   8 21:16:18  -186.536937c -4.90  -3.40
iter:   9 21:18:49  -186.536353c -5.38  -3.55
iter:  10 21:21:22  -186.536607c -5.72  -3.64
iter:  11 21:23:54  -186.537739c -5.81  -3.67
iter:  12 21:26:24  -186.535929c -5.97  -3.63
iter:  13 21:28:48  -186.536189c -5.84  -3.83
iter:  14 21:31:32  -186.536137c -6.40  -3.88
iter:  15 21:33:52  -186.536022c -6.70  -4.00
iter:  16 21:36:12  -186.536089c -6.68  -4.05c
iter:  17 21:38:27  -186.536622c -6.25  -4.09c
iter:  18 21:40:44  -186.535886c -6.64  -4.00
iter:  19 21:43:02  -186.535927c -7.25  -4.31c
iter:  20 21:45:22  -186.535917c -7.18  -4.44c
iter:  21 21:47:46  -186.535870c -7.49c -4.57c

Converged after 21 iterations.

Dipole moment: (-34.522038, -1.759267, -0.008181) |e|*Ang

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

Kinetic:       -338.399084
Potential:      +60.100798
External:        +0.000000
XC:             +98.026872
Entropy (-ST):   -3.602868
Local:           -4.463022
--------------------------
Free energy:   -188.337304
Extrapolated:  -186.535870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46190    1.44966
  0   478     -0.44895    1.39654
  0   479     -0.43349    1.32945
  0   480     -0.42509    1.29150

  1   477     -0.38474    1.09815
  1   478     -0.37911    1.07021
  1   479     -0.37307    1.04009
  1   480     -0.35978    0.97367


Fermi level: -0.36504

No gap

Forces in eV/Ang:
  0 Pd    0.00912   -0.01464    0.00140
  1 Au    0.02069    0.00869   -0.09065
  2 Pd   -0.00559    0.00956    0.04742
  3 Au   -0.01895   -0.00537   -0.07366
  4 Pd   -0.03227   -0.02213   -0.03695
  5 Pd   -0.01477    0.03360   -0.05408
  6 Pd   -0.00519   -0.04353   -0.11658
  7 Pd    0.00301    0.01284   -0.08345
  8 Pd    0.04351    0.03077    0.03990
  9 Pd   -0.03341   -0.01770    0.08392
 10 Pd    0.00492   -0.02037    0.10066
 11 Pd    0.02809   -0.03462   -0.03357
 12 Pd    0.00028    0.00513   -0.01469
 13 Pd    0.00745   -0.02872   -0.04202
 14 Pd   -0.01790    0.00060   -0.01218
 15 Au   -0.00369   -0.01555    0.06472
 16 Pd   -0.02867   -0.02850    0.04632
 17 Pd    0.00279    0.01412   -0.00169
 18 Pd    0.02883    0.00903    0.02909
 19 Au    0.00374   -0.00607   -0.09948
 20 Pd   -0.05658   -0.00860   -0.04869
 21 Pd    0.00639    0.06041   -0.05755
 22 Au    0.03348    0.00126   -0.03097
 23 Pd    0.01670    0.01605    0.00179
 24 Pd    0.01918    0.04601   -0.00654
 25 Pd   -0.02370   -0.05748   -0.02766
 26 Pd   -0.03011    0.00531    0.01113
 27 Pd    0.04629    0.02640    0.06059
 28 Au    0.03944    0.02013    0.04879
 29 Pd   -0.01130   -0.02677   -0.05644
 30 Pd    0.01329    0.01832   -0.00835
 31 Au   -0.00318   -0.00860    0.09826
 32 Pd   -0.01002   -0.00760    0.00573
 33 Pd   -0.01567    0.00512   -0.03310
 34 Pd    0.00559   -0.01507    0.00180
 35 Pd    0.01311    0.00702   -0.03082
 36 Pd    0.04623   -0.00362   -0.01510
 37 Pd    0.01843   -0.03397    0.05757
 38 Pd    0.00191    0.01122    0.09395
 39 Pd   -0.00520    0.00547    0.04952
 40 Au   -0.04238   -0.05223    0.06062
 41 Au   -0.00299    0.00298   -0.04858
 42 Pd   -0.03552    0.00918   -0.06899
 43 Pd    0.02031    0.02342    0.05253
 44 Au   -0.01144    0.00519    0.07271
 45 Pd    0.00725    0.01279   -0.04245
 46 Pd    0.00972    0.00214   -0.01779
 47 Pd   -0.00906   -0.00466   -0.01052
 48 Pd   -0.01043    0.01893   -0.02437
 49 Pd    0.00226    0.00942   -0.00940
 50 Pd    0.01591   -0.00145    0.02412
 51 Au    0.00466   -0.00566   -0.10652
 52 Pd    0.00380   -0.00127   -0.03784
 53 Pd   -0.01142    0.01045   -0.04888
 54 Pd    0.01662   -0.00634   -0.04608
 55 Pd   -0.00977   -0.00824    0.03825
 56 Pd    0.01536   -0.00623    0.03868
 57 Pd    0.01721    0.04620    0.14860
 58 Pd   -0.00946   -0.01222    0.08537
 59 Pd   -0.04444    0.01092   -0.00059
 60 Pd   -0.00182   -0.00634   -0.00521
 61 Pd   -0.01755   -0.01685   -0.03838
 62 Au   -0.02927    0.01287    0.10205
 63 Au    0.01690    0.00895    0.04499

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686661    0.006523    9.995571    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.103681    2.457240    9.910976    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553041   -0.013889   10.023116    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.979813    2.456054    9.921402    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.383221    3.277825   12.315650    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958852    0.816492   12.331991    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541726    3.276516   12.327393    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130782    0.832619   12.315160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542886    1.635277   14.614393    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960571    4.098728   14.616653    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.354400    1.641910   14.604845    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.774383    4.112748   14.620081    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.209614    4.908232   16.946143    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.805746    2.494819   16.948873    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.394309    4.911588   16.932111    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.952930    2.459699   17.030251    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544524    4.923654   10.030589    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.949261    7.368787   10.001238    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.384532    4.915111   10.027224    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.812692    7.361251    9.892757    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.233865    8.189722   12.326324    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.809140    5.716892   12.324213    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.381590    8.189361   12.311716    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.954068    5.719478   12.310658    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378354    6.542690   14.624448    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.808135    9.011848   14.631540    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.203746    6.570903   14.609531    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.627819    9.010700   14.634050    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.363011    0.000036   17.032431    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.614637    7.349647   16.920783    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.519812    0.003919   16.929891    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.796349    7.371085   17.031705    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.373333   -0.006103   10.023190    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.811269    2.455081   10.016867    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.872228    0.019367   10.026723    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.263310    2.460245   10.016389    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.706598    3.275699   12.311295    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281908    0.835620   12.313193    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206454    3.287021   12.299769    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.785261    0.819435   12.293680    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.199794    1.628247   14.624348    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.640693    4.114120   14.624167    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.726267    1.622922   14.606680    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.139128    4.093453   14.626975    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.538909    4.909153   17.032851    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.090796    2.437560   16.918451    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.685318    4.902544   16.949065    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.305789    2.466012   16.963434    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.226633    4.903777   10.014579    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.638032    7.378206   10.015396    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.680653    4.917284   10.030450    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.118462    7.373704    9.916220    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.520397    8.192197   12.312973    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.115231    5.732360   12.330860    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046209    8.190144   12.318194    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.631409    5.740115   12.301385    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054341    6.567613   14.606013    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458135    8.998196   14.609311    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.547433    6.546052   14.603228    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962389    8.999457   14.639238    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.719239    0.015905   16.932055    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.978710    7.367148   16.930052    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.895963    0.009992   17.071630    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.110032    7.355431   17.029299    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:51:06  -187.067696  -2.53
iter:   2 21:53:29  -188.515514  -2.68  -2.46
iter:   3 21:55:52  -186.920518  -2.96  -2.20
iter:   4 21:58:16  -186.579572  -3.91  -2.58
iter:   5 22:00:36  -186.571619c -4.48  -3.14
iter:   6 22:02:34  -186.568069c -4.63  -3.19
iter:   7 22:04:35  -186.565318c -4.95  -3.27
iter:   8 22:06:35  -186.564175c -5.08  -3.43
iter:   9 22:08:34  -186.563578c -5.54  -3.54
iter:  10 22:10:35  -186.564063c -5.59  -3.62
iter:  11 22:12:36  -186.563915c -5.59  -3.73
iter:  12 22:14:36  -186.564082c -5.94  -3.72
iter:  13 22:16:35  -186.563425c -6.23  -3.77
iter:  14 22:18:36  -186.563321c -6.56  -3.94
iter:  15 22:20:30  -186.563137c -6.65  -4.02c
iter:  16 22:22:22  -186.563241c -6.80  -4.06c
iter:  17 22:24:19  -186.563091c -6.86  -4.18c
iter:  18 22:26:18  -186.563416c -6.54  -4.21c
iter:  19 22:28:18  -186.563127c -6.90  -4.06c
iter:  20 22:30:17  -186.563078c -7.37  -4.39c
iter:  21 22:32:18  -186.563014c -7.29  -4.50c
iter:  22 22:34:17  -186.563087c -7.72c -4.58c

Converged after 22 iterations.

Dipole moment: (-34.548041, -1.958832, -0.007421) |e|*Ang

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

Kinetic:       -341.378529
Potential:      +62.471646
External:        +0.000000
XC:             +98.614765
Entropy (-ST):   -3.597196
Local:           -4.472372
--------------------------
Free energy:   -188.361686
Extrapolated:  -186.563087

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46574    1.44880
  0   478     -0.45131    1.38939
  0   479     -0.43795    1.33128
  0   480     -0.42521    1.27343

  1   477     -0.38750    1.09174
  1   478     -0.38192    1.06402
  1   479     -0.37705    1.03975
  1   480     -0.36416    0.97530


Fermi level: -0.36910

No gap

Forces in eV/Ang:
  0 Pd    0.01770    0.00362   -0.02134
  1 Au   -0.01438   -0.00681   -0.05391
  2 Pd   -0.02444    0.00831   -0.03513
  3 Au    0.00071    0.00272   -0.05381
  4 Pd   -0.03192   -0.00139    0.04198
  5 Pd    0.00722   -0.01996    0.03068
  6 Pd   -0.00458    0.00964    0.00232
  7 Pd   -0.00012   -0.00548    0.00314
  8 Pd   -0.02975   -0.00688   -0.03958
  9 Pd    0.00814    0.00232   -0.00623
 10 Pd    0.01299    0.00951    0.04437
 11 Pd   -0.02781   -0.01640   -0.04674
 12 Pd    0.00179   -0.00067   -0.02820
 13 Pd   -0.01985   -0.02590    0.00614
 14 Pd   -0.01513   -0.00360   -0.00076
 15 Au    0.01550   -0.00951    0.04023
 16 Pd   -0.00845   -0.00257   -0.02501
 17 Pd    0.00417   -0.00443   -0.03322
 18 Pd   -0.00605   -0.00050   -0.02962
 19 Au   -0.00335    0.01772   -0.05385
 20 Pd    0.02422    0.02448    0.00950
 21 Pd   -0.00493    0.01187   -0.02312
 22 Au   -0.04261    0.03659    0.02230
 23 Pd   -0.01024    0.00305    0.09409
 24 Pd   -0.00874    0.00849   -0.01601
 25 Pd   -0.01743    0.02466   -0.03527
 26 Pd    0.00902   -0.01213    0.00654
 27 Pd    0.02280    0.00900   -0.06073
 28 Au   -0.00129    0.00030    0.04267
 29 Pd    0.02515    0.01568   -0.00214
 30 Pd    0.03103   -0.01140    0.01844
 31 Au   -0.01332    0.00297    0.02184
 32 Pd    0.00749    0.00982   -0.03542
 33 Pd   -0.00827    0.00707   -0.02102
 34 Pd   -0.00039   -0.01201   -0.01374
 35 Pd    0.02330   -0.00063    0.00082
 36 Pd    0.04670    0.00244   -0.01400
 37 Pd   -0.00964   -0.04305    0.02771
 38 Pd   -0.00685   -0.02599    0.02129
 39 Pd    0.00609   -0.00215    0.10931
 40 Au   -0.00527   -0.02452    0.02847
 41 Au    0.02978   -0.00158    0.00640
 42 Pd    0.01628    0.00273   -0.03279
 43 Pd   -0.00505    0.01094   -0.03895
 44 Au   -0.01324    0.00602    0.04632
 45 Pd    0.01817    0.02117   -0.01485
 46 Pd    0.01144    0.01410   -0.01737
 47 Pd   -0.02125   -0.00934   -0.03648
 48 Pd    0.00001    0.01004   -0.01884
 49 Pd   -0.01080   -0.01507   -0.03883
 50 Pd    0.01847   -0.00609   -0.02575
 51 Au    0.01606   -0.00755   -0.04892
 52 Pd    0.00675   -0.01242    0.05552
 53 Pd    0.02800    0.01315    0.02288
 54 Pd    0.00531    0.02328    0.05742
 55 Pd   -0.00745    0.01356    0.04993
 56 Pd    0.00996   -0.00488    0.00661
 57 Pd    0.01892   -0.00786    0.05319
 58 Pd   -0.00731    0.01307    0.01467
 59 Pd   -0.03129   -0.01463   -0.03927
 60 Pd   -0.03289   -0.02379   -0.01659
 61 Pd   -0.02307    0.01061    0.00723
 62 Au    0.01036   -0.00922    0.04059
 63 Au    0.00298    0.00269    0.01729

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687815    0.006459    9.993605    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.102634    2.456795    9.897900    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.551214   -0.013451   10.022829    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.979997    2.456121    9.910224    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.378870    3.276337   12.316770    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959368    0.816596   12.333228    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541797    3.275159   12.322833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131655    0.833853   12.311085    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542639    1.635604   14.611614    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.959695    4.098094   14.619721    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.352975    1.642185   14.611881    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.771915    4.111495   14.614407    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.209288    4.907908   16.941746    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.804808    2.493680   16.947684    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.393077    4.910962   16.929852    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.953386    2.459251   17.039964    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543145    4.922691   10.031897    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.949634    7.368710    9.998837    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.385365    4.915421   10.027470    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.812763    7.362461    9.879411    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.234565    8.191033   12.325025    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.809316    5.720324   12.319490    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.380770    8.190976   12.308887    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.953709    5.719840   12.318397    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.379211    6.544201   14.623161    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.807124    9.011762   14.629014    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.201849    6.571569   14.609970    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631242    9.012816   14.631659    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.364411    0.000033   17.042151    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.615399    7.349027   16.916282    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.521557    0.003305   16.929122    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.795102    7.371297   17.040625    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.373826   -0.005995   10.022100    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.811159    2.455684   10.015761    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.872585    0.019026   10.027903    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.264370    2.460698   10.017395    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.712454    3.275360   12.307899    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281039    0.832663   12.316621    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205820    3.285056   12.302859    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.784760    0.819596   12.302581    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.198901    1.624365   14.630387    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.642684    4.113106   14.623489    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.727045    1.622742   14.600174    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.141327    4.095537   14.625687    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.537643    4.908821   17.043672    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.091132    2.438887   16.912861    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.685712    4.903083   16.946450    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.304723    2.465578   16.958984    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.227273    4.904473   10.013294    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637793    7.377308   10.012774    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.681355    4.917012   10.031107    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.119569    7.373244    9.904254    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.518607    8.190345   12.315032    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.116859    5.735189   12.331520    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.047787    8.191339   12.320815    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.630555    5.741834   12.305195    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057005    6.568850   14.606644    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.459243    8.997309   14.620209    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546066    6.546025   14.606899    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957527    8.998608   14.638149    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.717333    0.014180   16.928161    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.977158    7.367306   16.927840    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.897054    0.009874   17.085368    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.110184    7.356088   17.036203    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:37:15  -186.695111  -3.25
iter:   2 22:39:26  -187.666636  -3.15  -2.76
iter:   3 22:41:49  -186.587135  -3.56  -2.31
iter:   4 22:44:16  -186.575709  -4.58  -3.23
iter:   5 22:46:45  -186.574337c -5.23  -3.44
iter:   6 22:49:17  -186.572786c -5.27  -3.55
iter:   7 22:51:46  -186.572518c -5.54  -3.70
iter:   8 22:54:29  -186.572795c -5.99  -3.81
iter:   9 22:57:57  -186.572497c -6.22  -3.81
iter:  10 23:00:32  -186.572167c -6.26  -3.84
iter:  11 23:03:28  -186.572292c -6.40  -4.06c
iter:  12 23:06:23  -186.572096c -6.77  -4.15c
iter:  13 23:09:44  -186.572133c -7.14  -4.23c
iter:  14 23:12:21  -186.572173c -7.19  -4.27c
iter:  15 23:15:16  -186.572055c -7.07  -4.24c
iter:  16 23:18:02  -186.572010c -7.16  -4.25c
iter:  17 23:21:15  -186.572034c -7.51c -4.47c

Converged after 17 iterations.

Dipole moment: (-34.811794, -1.853413, -0.006080) |e|*Ang

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

Kinetic:       -344.525355
Potential:      +65.163117
External:        +0.000000
XC:             +99.054290
Entropy (-ST):   -3.594187
Local:           -4.466992
--------------------------
Free energy:   -188.369127
Extrapolated:  -186.572034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46766    1.44852
  0   478     -0.45265    1.38660
  0   479     -0.44076    1.33493
  0   480     -0.42579    1.26688

  1   477     -0.39001    1.09434
  1   478     -0.38323    1.06066
  1   479     -0.37870    1.03804
  1   480     -0.36638    0.97648


Fermi level: -0.37109

No gap

Forces in eV/Ang:
  0 Pd    0.00157    0.00867   -0.01961
  1 Au   -0.00783   -0.00249   -0.01494
  2 Pd   -0.00628    0.00925   -0.03531
  3 Au    0.00488    0.00121   -0.00303
  4 Pd   -0.01997   -0.00004    0.01360
  5 Pd    0.01907   -0.01003    0.00051
  6 Pd    0.00301    0.01547   -0.00051
  7 Pd   -0.00372   -0.00646   -0.00051
  8 Pd   -0.02489   -0.00826   -0.01447
  9 Pd   -0.00419    0.00010    0.00460
 10 Pd    0.00447    0.00705    0.03545
 11 Pd   -0.01081   -0.00466   -0.02919
 12 Pd   -0.00420    0.00163   -0.01945
 13 Pd   -0.01805   -0.01019    0.02118
 14 Pd   -0.00794    0.00198   -0.00174
 15 Au   -0.00263   -0.00839    0.00133
 16 Pd    0.00950    0.00549   -0.01756
 17 Pd    0.00046   -0.01383   -0.01218
 18 Pd   -0.01931   -0.00204   -0.01861
 19 Au   -0.00600    0.00956   -0.00546
 20 Pd    0.02045    0.01257   -0.00184
 21 Pd   -0.00911    0.00207   -0.02045
 22 Au   -0.02997    0.01625    0.01340
 23 Pd   -0.00645    0.00270    0.04388
 24 Pd   -0.00245    0.00859   -0.00139
 25 Pd   -0.00906    0.02266   -0.01348
 26 Pd    0.01171   -0.01134    0.00711
 27 Pd    0.00288    0.00221   -0.03390
 28 Au   -0.01886   -0.00645    0.01000
 29 Pd    0.01694    0.02662    0.00975
 30 Pd    0.01926   -0.01354    0.00357
 31 Au   -0.00351    0.00436   -0.01719
 32 Pd    0.01803    0.01150   -0.00778
 33 Pd   -0.00396   -0.00101    0.00556
 34 Pd   -0.01109   -0.00545    0.00261
 35 Pd    0.00991   -0.00658    0.01071
 36 Pd    0.01543    0.00817   -0.01716
 37 Pd   -0.02099   -0.01637   -0.00142
 38 Pd   -0.00021   -0.02402   -0.00332
 39 Pd    0.00674   -0.00338    0.06209
 40 Au    0.00795   -0.00079    0.00666
 41 Au    0.01582   -0.00229   -0.01383
 42 Pd    0.01530   -0.00086   -0.00232
 43 Pd    0.00017    0.00636   -0.03413
 44 Au   -0.00686    0.00159    0.00509
 45 Pd    0.01575    0.00346   -0.00723
 46 Pd    0.00760    0.01100   -0.00485
 47 Pd   -0.00680   -0.00968   -0.01588
 48 Pd   -0.00055    0.00149   -0.00353
 49 Pd   -0.00172   -0.01269   -0.01417
 50 Pd    0.01421    0.00041   -0.01946
 51 Au    0.00725    0.00401    0.01298
 52 Pd   -0.00553   -0.01147    0.02616
 53 Pd    0.01899    0.01609    0.00189
 54 Pd    0.01434    0.01706    0.01870
 55 Pd    0.00232    0.00306    0.02266
 56 Pd   -0.00288   -0.01081    0.00886
 57 Pd    0.00839   -0.00846    0.03633
 58 Pd   -0.00305    0.00122    0.02853
 59 Pd   -0.00447   -0.01400   -0.02219
 60 Pd   -0.01896   -0.00884   -0.01706
 61 Pd   -0.01567    0.00730    0.01363
 62 Au    0.01689   -0.00890    0.01277
 63 Au   -0.00035   -0.00615   -0.00075

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688195    0.007524    9.990449    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.101581    2.456402    9.891583    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.550024   -0.012013   10.018368    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.980589    2.456270    9.906593    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374652    3.275563   12.317914    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962256    0.815887   12.332820    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542466    3.276410   12.320253    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131492    0.833631   12.308793    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539806    1.634775   14.609509    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958328    4.097663   14.622385    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.352536    1.643038   14.619522    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.770140    4.110630   14.608903    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.208469    4.908046   16.937491    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.802226    2.492156   16.950037    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.391624    4.911064   16.928564    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.952735    2.458162   17.043036    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544114    4.923023   10.030507    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.949872    7.366790    9.996933    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383049    4.915286   10.025588    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.811817    7.364053    9.874609    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.236996    8.192739   12.323658    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.808076    5.722196   12.314703    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.377391    8.192880   12.308449    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952950    5.720459   12.325785    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.379628    6.545983   14.622981    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.805822    9.014268   14.627080    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.202341    6.570528   14.611297    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632690    9.013939   14.627430    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.362555   -0.001016   17.046442    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.617638    7.352357   16.915729    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.524404    0.001274   16.928747    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.794383    7.371997   17.041075    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376574   -0.004520   10.021398    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810704    2.455621   10.016679    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871055    0.018305   10.029188    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.265742    2.459959   10.019453    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.716112    3.276287   12.304027    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.277757    0.830134   12.317163    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205790    3.281196   12.303209    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.785372    0.819255   12.312771    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.200128    1.623256   14.633728    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.644924    4.111959   14.621109    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.728931    1.622565   14.597891    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.142555    4.097219   14.621333    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.536465    4.908664   17.047650    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.093298    2.439552   16.909637    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.686795    4.904612   16.944957    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.303678    2.464169   16.955311    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.227460    4.904775   10.012669    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637765    7.375385   10.010513    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.683350    4.917128   10.029169    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.120668    7.373866    9.902515    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.516686    8.188034   12.318085    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119628    5.738710   12.331278    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050652    8.193671   12.322992    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.630755    5.742720   12.308855    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057691    6.568028   14.608277    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.460483    8.995820   14.629691    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545025    6.545801   14.612782    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955340    8.996727   14.635743    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.714504    0.012613   16.924242    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.974649    7.368184   16.928657    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.899481    0.008676   17.091826    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.110181    7.355655   17.038301    ( 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 23:25:23  -186.761126  -3.30
iter:   2 23:28:23  -188.261876  -2.97  -2.68
iter:   3 23:31:25  -186.599255  -3.38  -2.22
iter:   4 23:34:25  -186.579795  -4.45  -3.18
iter:   5 23:37:17  -186.578572c -5.14  -3.49
iter:   6 23:40:18  -186.577857c -5.50  -3.57
iter:   7 23:43:01  -186.577031c -5.60  -3.67
iter:   8 23:45:47  -186.577188c -5.87  -3.83
iter:   9 23:48:43  -186.576954c -6.35  -3.93
iter:  10 23:51:14  -186.576998c -6.37  -3.95
iter:  11 23:53:55  -186.576893c -6.50  -4.01c
iter:  12 23:56:25  -186.576896c -6.77  -4.14c
iter:  13 23:59:24  -186.576726c -6.88  -4.21c
iter:  14 00:01:57  -186.576833c -7.24  -4.27c
iter:  15 00:04:42  -186.576694c -7.28  -4.31c
iter:  16 00:07:19  -186.576722c -7.29  -4.34c
iter:  17 00:10:11  -186.576715c -7.29  -4.40c
iter:  18 00:12:46  -186.576710c -7.49c -4.55c

Converged after 18 iterations.

Dipole moment: (-34.991108, -1.766865, -0.005039) |e|*Ang

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

Kinetic:       -344.912122
Potential:      +65.451980
External:        +0.000000
XC:             +99.155078
Entropy (-ST):   -3.592757
Local:           -4.475269
--------------------------
Free energy:   -188.373089
Extrapolated:  -186.576710

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46843    1.44950
  0   478     -0.45330    1.38712
  0   479     -0.44247    1.34015
  0   480     -0.42608    1.26577

  1   477     -0.39113    1.09728
  1   478     -0.38350    1.05936
  1   479     -0.37859    1.03486
  1   480     -0.36734    0.97863


Fermi level: -0.37162

No gap

Forces in eV/Ang:
  0 Pd   -0.00650    0.00130   -0.01191
  1 Au    0.00743    0.00041   -0.00630
  2 Pd    0.00500    0.00541   -0.02843
  3 Au   -0.00504   -0.00592    0.00307
  4 Pd   -0.00310    0.00355    0.00864
  5 Pd    0.00223    0.00073   -0.00131
  6 Pd   -0.00181    0.00459    0.00437
  7 Pd   -0.00150   -0.00592   -0.01174
  8 Pd   -0.00440   -0.00211   -0.02168
  9 Pd   -0.00360   -0.00456    0.00069
 10 Pd    0.00326    0.00324    0.00950
 11 Pd   -0.00042   -0.00063   -0.00528
 12 Pd   -0.00418   -0.00277   -0.02255
 13 Pd   -0.00684   -0.00528    0.01752
 14 Pd   -0.00103    0.00134   -0.00054
 15 Au   -0.00931    0.00100    0.00166
 16 Pd    0.00692    0.00422   -0.01560
 17 Pd   -0.00018   -0.00340   -0.00067
 18 Pd   -0.01185   -0.00018   -0.01256
 19 Au   -0.00154    0.00731    0.01150
 20 Pd    0.00205    0.00728   -0.00768
 21 Pd   -0.00350   -0.00273   -0.00197
 22 Au   -0.00274    0.00857   -0.00540
 23 Pd   -0.00173    0.00086    0.00781
 24 Pd    0.00166    0.00093    0.00117
 25 Pd    0.00350    0.00624   -0.01671
 26 Pd    0.00654   -0.00148   -0.01095
 27 Pd   -0.00513   -0.00433   -0.01666
 28 Au    0.00382   -0.00176    0.01508
 29 Pd    0.00273    0.01069    0.01314
 30 Pd   -0.00347   -0.00707   -0.00170
 31 Au   -0.00151    0.00038   -0.02640
 32 Pd    0.00895    0.00579    0.00081
 33 Pd   -0.00085   -0.00152    0.01434
 34 Pd   -0.00464   -0.00454    0.00648
 35 Pd    0.00218   -0.00561    0.00388
 36 Pd    0.00299    0.00348   -0.00861
 37 Pd    0.00105   -0.00385   -0.00654
 38 Pd   -0.00072    0.00208   -0.01260
 39 Pd   -0.00224   -0.00437    0.03098
 40 Au    0.00151    0.00448    0.01442
 41 Au    0.00739   -0.00588   -0.00414
 42 Pd    0.00238    0.00519   -0.00818
 43 Pd   -0.00552   -0.00473   -0.02085
 44 Au   -0.00223   -0.00706    0.00331
 45 Pd    0.00243   -0.00027   -0.00481
 46 Pd   -0.00157   -0.00430   -0.00694
 47 Pd    0.00241    0.00311   -0.00984
 48 Pd    0.00138   -0.00037    0.00457
 49 Pd    0.00160   -0.00304   -0.00092
 50 Pd    0.00755    0.00726   -0.01314
 51 Au   -0.00164    0.00244    0.01561
 52 Pd    0.00159   -0.00177    0.02079
 53 Pd    0.00364   -0.00051    0.00153
 54 Pd    0.00219    0.00481    0.00908
 55 Pd    0.00654   -0.00112   -0.01094
 56 Pd   -0.00667   -0.00434    0.00053
 57 Pd    0.00317    0.00166    0.01520
 58 Pd    0.00058   -0.00048    0.01420
 59 Pd    0.00151   -0.00447   -0.00650
 60 Pd    0.00150    0.00010   -0.01063
 61 Pd   -0.00120   -0.00138    0.02306
 62 Au   -0.00984    0.00008    0.00689
 63 Au   -0.00137   -0.00033    0.01680

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    57.470    57.470   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    261.893   261.893   1.2% |
Hamiltonian:                                34.960     0.130   0.0% |
 Atomic:                                     6.993     5.324   0.0% |
  XC Correction:                             1.669     1.669   0.0% |
 Calculate atomic Hamiltonians:             20.808    20.808   0.1% |
 Communicate:                                0.093     0.093   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.075     0.075   0.0% |
 XC 3D grid:                                 6.857     6.857   0.0% |
LCAO initialization:                       314.608     0.465   0.0% |
 LCAO eigensolver:                           9.529     0.004   0.0% |
  Calculate projections:                     0.129     0.129   0.0% |
  DenseAtomicCorrection:                     0.116     0.116   0.0% |
  Distribute overlap matrix:                 0.022     0.022   0.0% |
  Orbital Layouts:                           1.294     1.294   0.0% |
  Potential matrix:                          7.875     7.875   0.0% |
  Sum over cells:                            0.089     0.089   0.0% |
 LCAO to grid:                             301.612   301.612   1.4% ||
 Set positions (LCAO WFS):                   3.002     0.661   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.790     1.790   0.0% |
  ST tci:                                    0.422     0.422   0.0% |
  mktci:                                     0.126     0.126   0.0% |
PWDescriptor:                                0.615     0.615   0.0% |
Redistribute:                                0.058     0.058   0.0% |
SCF-cycle:                               20202.258   606.686   2.9% ||
 Davidson:                               17451.022  3428.191  16.4% |------|
  Apply H:                                1399.757  1372.605   6.5% |--|
   HMM T:                                   27.152    27.152   0.1% |
  Subspace diag:                          2699.817     0.041   0.0% |
   calc_h_matrix:                         1902.980   514.640   2.5% ||
    Apply H:                              1388.340  1360.121   6.5% |--|
     HMM T:                                 28.219    28.219   0.1% |
   diagonalize:                             81.056    81.056   0.4% |
   rotate_psi:                             715.740   715.740   3.4% ||
  calc. matrices:                         6087.314  3285.382  15.7% |-----|
   Apply H:                               2801.932  2747.576  13.1% |----|
    HMM T:                                  54.356    54.356   0.3% |
  diagonalize:                            2497.970  2497.970  11.9% |----|
  rotate_psi:                             1337.974  1337.974   6.4% |--|
 Density:                                 1389.280     0.008   0.0% |
  Atomic density matrices:                   2.906     2.906   0.0% |
  Mix:                                     559.522   559.522   2.7% ||
  Multipole moments:                         0.175     0.175   0.0% |
  Pseudo density:                          826.669   826.661   3.9% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              689.704     3.030   0.0% |
  Atomic:                                   97.801    59.886   0.3% |
   XC Correction:                           37.915    37.915   0.2% |
  Calculate atomic Hamiltonians:           442.594   442.594   2.1% ||
  Communicate:                               1.241     1.241   0.0% |
  Poisson:                                   1.501     1.501   0.0% |
  XC 3D grid:                              143.537   143.537   0.7% |
 Orthonormalize:                            65.565     0.003   0.0% |
  calc_s_matrix:                            10.871    10.871   0.1% |
  inverse-cholesky:                          2.123     2.123   0.0% |
  projections:                              36.550    36.550   0.2% |
  rotate_psi_s:                             16.018    16.018   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      91.833    91.833   0.4% |
-------------------------------------------------------------------
Total:                                             20963.695 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 00:13:41 2023
