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

User:   lacmarco@node059.cluster
Date:   Mon Mar 27 16:17:02 2023
Arch:   x86_64
Pid:    76844
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: 253.22 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    PAu    Pd     Pd       
                                                            
            Pd     Au    PPd    AAu    Pd     Pd            
       Au     Pd    PPd    PPd    Pd     Au                 
                          Pd     Pd     Pd     Pd           
               Pd    AAu    PAu    PPd    Pd                
                                                            
                Pd    PPd    PPd    PPd    Pd               
           Pd    PAu    AAu    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Au     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Au     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 Au     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 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 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 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 Pd    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 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     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 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 Au     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 16:24:46  -239.940150
iter:   2 16:27:32  -223.518716  -1.32  -1.20
iter:   3 16:30:17  -236.610879  -1.25  -1.27
iter:   4 16:33:02  -211.590728  -1.04  -1.26
iter:   5 16:35:47  -201.035493  -0.84  -1.42
iter:   6 16:38:33  -191.963509  -1.91  -1.73
iter:   7 16:41:20  -187.924365  -2.06  -1.80
iter:   8 16:44:07  -186.680342  -2.39  -1.85
iter:   9 16:46:57  -185.882605  -2.08  -1.94
iter:  10 16:49:44  -187.821382  -2.63  -2.10
iter:  11 16:52:30  -185.559786  -2.93  -2.01
iter:  12 16:55:17  -185.341614  -3.23  -2.20
iter:  13 16:58:04  -185.178957c -2.98  -2.31
iter:  14 17:00:50  -185.102013c -3.37  -2.52
iter:  15 17:03:36  -185.057666c -3.82  -2.59
iter:  16 17:06:26  -185.301108c -3.70  -2.73
iter:  17 17:09:13  -185.044944c -3.92  -2.55
iter:  18 17:11:59  -185.011997c -4.09  -2.81
iter:  19 17:14:45  -185.004361c -4.18  -3.02
iter:  20 17:17:34  -185.001934c -4.95  -3.17
iter:  21 17:20:21  -185.000470c -5.17  -3.23
iter:  22 17:23:10  -185.011021c -4.68  -3.28
iter:  23 17:26:00  -185.003676c -5.00  -3.21
iter:  24 17:28:51  -184.998594c -5.29  -3.27
iter:  25 17:31:38  -184.999105c -5.81  -3.50
iter:  26 17:34:27  -184.999184c -5.94  -3.56
iter:  27 17:37:17  -184.998890c -6.15  -3.62
iter:  28 17:40:06  -184.999747c -5.98  -3.69
iter:  29 17:42:55  -184.999231c -5.89  -3.76
iter:  30 17:45:42  -184.998899c -6.30  -3.69
iter:  31 17:48:28  -184.999043c -6.69  -3.98
iter:  32 17:51:18  -184.998768c -6.53  -4.05c
iter:  33 17:54:06  -184.998608c -6.74  -4.19c
iter:  34 17:56:54  -184.998612c -7.03  -4.21c
iter:  35 17:59:42  -184.998425c -7.24  -4.34c
iter:  36 18:02:31  -184.998492c -7.46c -4.29c

Converged after 36 iterations.

Dipole moment: (-32.276875, -2.957094, -0.012539) |e|*Ang

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

Kinetic:       -308.690674
Potential:      +36.737819
External:        +0.000000
XC:             +93.189769
Entropy (-ST):   -3.550779
Local:           -4.460017
--------------------------
Free energy:   -186.773882
Extrapolated:  -184.998492

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45813    1.47956
  0   478     -0.43020    1.36513
  0   479     -0.41226    1.28496
  0   480     -0.39880    1.22202

  1   477     -0.38957    1.17771
  1   478     -0.38332    1.14728
  1   479     -0.36741    1.06871
  1   480     -0.34782    0.97087


Fermi level: -0.35365

No gap

Forces in eV/Ang:
  0 Au   -0.11712   -0.07126   -0.60085
  1 Pd   -0.00693    0.08323   -0.11774
  2 Pd    0.13783   -0.09522   -0.19208
  3 Pd    0.08532   -0.01225   -0.06689
  4 Pd    0.13483    0.21800   -0.13027
  5 Au    0.25700   -0.14253   -0.42466
  6 Pd    0.08634    0.16378    0.03811
  7 Au   -0.20632    0.02466    0.01139
  8 Au   -0.09384    0.04453    0.20222
  9 Pd   -0.05085    0.18513   -0.06059
 10 Au    0.17712    0.00012   -0.04192
 11 Pd   -0.12820    0.07699   -0.37755
 12 Au   -0.00938    0.22515    0.62805
 13 Au   -0.09736    0.06988    0.65495
 14 Pd   -0.19089    0.03560    0.08168
 15 Pd    0.00604    0.10603    0.20419
 16 Au    0.11748   -0.07603   -0.59858
 17 Pd    0.02688    0.01955    0.04002
 18 Pd    0.12851    0.01786    0.08304
 19 Pd    0.06473   -0.14288    0.07936
 20 Pd    0.05180   -0.32466    0.01365
 21 Pd    0.05494   -0.02714   -0.13450
 22 Pd   -0.08826   -0.18062    0.06456
 23 Pd    0.20770   -0.01111    0.08280
 24 Au   -0.02265    0.00866   -0.00047
 25 Pd   -0.01172   -0.14409    0.09075
 26 Pd    0.07508    0.29677   -0.22834
 27 Pd    0.01570   -0.44751    0.08678
 28 Pd   -0.18558   -0.22409    0.08522
 29 Pd    0.04799    0.12860   -0.06766
 30 Pd    0.05115   -0.24598    0.06182
 31 Pd    0.01520    0.15698    0.05175
 32 Pd    0.08769   -0.05671   -0.01088
 33 Pd    0.01746    0.01245    0.11897
 34 Pd   -0.12652   -0.02306    0.09012
 35 Pd   -0.07607    0.14882    0.07631
 36 Pd   -0.15761    0.00113   -0.08191
 37 Pd   -0.27216    0.02597    0.15671
 38 Pd   -0.04749   -0.02597   -0.12737
 39 Pd    0.24161   -0.04151   -0.09920
 40 Pd    0.19416   -0.09775   -0.37212
 41 Au    0.13667   -0.08132   -0.26359
 42 Pd   -0.24516   -0.15283   -0.09567
 43 Pd    0.07248    0.20676   -0.06621
 44 Pd    0.04043    0.13140   -0.08495
 45 Au   -0.11445    0.04770    0.60497
 46 Pd    0.14757    0.17200    0.06277
 47 Pd    0.13265   -0.09159    0.14625
 48 Pd    0.02110   -0.00747    0.13846
 49 Pd   -0.02120    0.00313    0.08606
 50 Pd   -0.22637   -0.06595   -0.04905
 51 Pd   -0.06370    0.22680   -0.04062
 52 Pd    0.03693    0.18718    0.09287
 53 Au   -0.13909    0.09412    0.19765
 54 Pd   -0.00086   -0.01174    0.03729
 55 Pd   -0.18356    0.08741   -0.09115
 56 Pd    0.03784    0.21211    0.07396
 57 Pd   -0.01114   -0.24371   -0.22140
 58 Pd   -0.09760    0.02332    0.05740
 59 Pd   -0.01303    0.06705   -0.21324
 60 Pd    0.04391   -0.08618   -0.04634
 61 Pd    0.00136   -0.06455    0.01939
 62 Au    0.12575   -0.17602    0.45141
 63 Pd   -0.08524   -0.13854   -0.11893

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.690559   -0.007126    9.939915    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120343    2.465695    9.988226    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553583   -0.009522    9.980792    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967096    2.456147    9.993311    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390813    3.298296   12.303806    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.984265    0.804871   12.274367    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.548435    3.292874   12.320644    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.100404    0.821590   12.317972    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.530417    1.642701   14.653887    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.953480    4.114133   14.627607    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.395042    1.638260   14.629473    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.783273    4.103319   14.595911    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.213920    4.937259   17.013303    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.786358    2.464360   17.015993    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.358240    4.918304   16.958666    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.959169    2.467975   16.970916    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.551549    4.907141    9.940142    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961253    7.374071   10.004002    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.390181    4.916531   10.008304    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.802567    7.357828   10.007936    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.220039    8.158774   12.318197    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.801588    5.731154   12.303383    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368503    8.173178   12.323289    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.979335    5.732757   12.325113    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.375064    6.553859   14.633618    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.794922    8.995956   14.642740    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222366    6.582669   14.610831    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.635192    8.965613   14.642343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.358771   -0.022409   16.959020    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638421    7.384976   16.943731    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.544916   -0.024598   16.956680    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.797613    7.387814   16.955673    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.386098   -0.005671    9.998912    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.797840    2.458617   10.011897    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.852091   -0.002306   10.009012    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.275901    2.472254   10.007631    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.686510    3.276609   12.308641    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.256291    0.821721   12.332504    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.210109    3.273900   12.304096    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.820254    0.814973   12.306913    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.234274    1.628474   14.596453    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.647289    4.087488   14.607306    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.677756    1.622965   14.624098    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.128284    4.116296   14.627044    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.543843    4.927884   16.942003    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.109591    2.462142   17.010995    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.717029    4.931944   16.956774    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.296772    2.448213   16.965123    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.216968    4.913997   10.013846    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.631503    7.372430   10.008606    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.679635    4.908149    9.995095    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.114666    7.394796    9.995938    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.543493    8.209958   12.326120    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.107127    5.743280   12.336598    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052301    8.190066   12.320562    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.615266    5.742609   12.307718    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056171    6.574203   14.641061    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470038    8.985994   14.611525    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.530040    6.555324   14.639405    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957262    9.017069   14.612341    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.706663   -0.008618   16.945864    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958701    7.365661   16.952437    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.877318   -0.017602   16.995639    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.112512    7.358262   16.938604    ( 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 18:06:48  -194.440764  -1.55
iter:   2 18:09:35  -219.301262  -1.41  -1.85
iter:   3 18:12:23  -187.450032  -1.96  -1.60
iter:   4 18:15:08  -185.779119  -2.57  -2.21
iter:   5 18:18:01  -185.512388  -3.23  -2.44
iter:   6 18:20:56  -185.441203c -3.24  -2.57
iter:   7 18:23:49  -185.441876c -3.67  -2.60
iter:   8 18:26:41  -185.342300c -3.72  -2.62
iter:   9 18:29:31  -185.302124c -4.04  -2.80
iter:  10 18:32:21  -185.297962c -4.41  -3.00
iter:  11 18:35:12  -185.293524c -4.82  -3.09
iter:  12 18:38:06  -185.291837c -5.03  -3.17
iter:  13 18:41:02  -185.292436c -4.63  -3.25
iter:  14 18:43:58  -185.302278c -4.94  -3.27
iter:  15 18:46:53  -185.288681c -5.08  -3.18
iter:  16 18:49:46  -185.288587c -5.61  -3.45
iter:  17 18:52:40  -185.287581c -5.75  -3.56
iter:  18 18:55:31  -185.287479c -5.80  -3.61
iter:  19 18:58:25  -185.287149c -5.95  -3.72
iter:  20 19:01:19  -185.290984c -5.65  -3.76
iter:  21 19:04:11  -185.286987c -5.93  -3.53
iter:  22 19:07:05  -185.287240c -6.29  -3.85
iter:  23 19:09:58  -185.286998c -6.37  -4.00c
iter:  24 19:12:50  -185.287179c -6.70  -4.07c
iter:  25 19:15:45  -185.287161c -6.96  -4.15c
iter:  26 19:18:40  -185.287562c -6.81  -4.20c
iter:  27 19:21:33  -185.287129c -6.94  -4.10c
iter:  28 19:24:29  -185.287381c -7.06  -4.17c
iter:  29 19:27:25  -185.287296c -7.28  -4.36c
iter:  30 19:30:20  -185.287434c -7.57c -4.47c

Converged after 30 iterations.

Dipole moment: (-33.198633, 0.909344, -0.020516) |e|*Ang

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

Kinetic:       -322.850127
Potential:      +48.590534
External:        +0.000000
XC:             +95.210845
Entropy (-ST):   -3.555996
Local:           -4.460689
--------------------------
Free energy:   -187.065432
Extrapolated:  -185.287434

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46749    1.49100
  0   478     -0.43689    1.36649
  0   479     -0.41458    1.26622
  0   480     -0.40554    1.22376

  1   477     -0.39713    1.18347
  1   478     -0.38767    1.13737
  1   479     -0.37358    1.06771
  1   480     -0.35466    0.97319


Fermi level: -0.36002

No gap

Forces in eV/Ang:
  0 Au   -0.03208    0.00035   -0.24017
  1 Pd    0.00536    0.00436   -0.02593
  2 Pd   -0.02115   -0.06350   -0.07895
  3 Pd    0.04716    0.02109   -0.06994
  4 Pd    0.00887   -0.00343   -0.05675
  5 Au   -0.03122   -0.00676    0.05031
  6 Pd    0.04343    0.04466   -0.05450
  7 Au   -0.01173   -0.08131   -0.11658
  8 Au    0.01810   -0.04104    0.07038
  9 Pd   -0.00426   -0.00784   -0.00304
 10 Au    0.02938   -0.05543    0.04077
 11 Pd    0.09774    0.03953    0.05377
 12 Au    0.00914    0.06097    0.14752
 13 Au    0.04686    0.00750    0.21923
 14 Pd   -0.03374    0.02493    0.00803
 15 Pd   -0.02649    0.02529    0.06452
 16 Au   -0.01587    0.05511   -0.23076
 17 Pd   -0.02231   -0.02391    0.05366
 18 Pd    0.05262    0.02163   -0.00431
 19 Pd    0.01949   -0.03093    0.04286
 20 Pd   -0.04595    0.04612   -0.04279
 21 Pd    0.02460    0.01092   -0.02984
 22 Pd    0.00253    0.03342   -0.08184
 23 Pd   -0.06133    0.01102   -0.07548
 24 Au    0.02166    0.01798    0.09019
 25 Pd    0.00668    0.00914   -0.02735
 26 Pd   -0.00253   -0.10525    0.03680
 27 Pd    0.00136    0.05544   -0.07812
 28 Pd   -0.01528   -0.05413   -0.02135
 29 Pd   -0.00157   -0.02144    0.03003
 30 Pd    0.01376   -0.05391    0.03748
 31 Pd   -0.00454    0.02290    0.02793
 32 Pd    0.09334   -0.04401   -0.11414
 33 Pd    0.00134   -0.00819    0.02291
 34 Pd   -0.01847    0.00400    0.01108
 35 Pd   -0.03809    0.00178    0.02862
 36 Pd   -0.00943    0.01004   -0.09751
 37 Pd    0.03411   -0.04183   -0.17657
 38 Pd   -0.02994    0.02508   -0.06522
 39 Pd    0.01097    0.00401   -0.03191
 40 Pd   -0.07537   -0.01547    0.13596
 41 Au   -0.07892    0.11104    0.13291
 42 Pd    0.03694   -0.02510    0.07307
 43 Pd   -0.01053   -0.02908    0.07652
 44 Pd    0.00416    0.03683   -0.02966
 45 Au   -0.02581    0.01939    0.28064
 46 Pd    0.01157    0.05628   -0.01797
 47 Pd   -0.03076    0.01491    0.00482
 48 Pd    0.00086   -0.01006    0.02109
 49 Pd    0.02236    0.00661    0.02016
 50 Pd   -0.03224    0.02613    0.00256
 51 Pd   -0.00712    0.01709    0.03594
 52 Pd    0.01976   -0.04658   -0.01148
 53 Au    0.04003    0.03621   -0.18712
 54 Pd    0.01800   -0.01743   -0.01859
 55 Pd   -0.02694    0.00068   -0.01633
 56 Pd   -0.05283   -0.02819    0.03037
 57 Pd    0.04021    0.01639    0.01792
 58 Pd    0.03389    0.07007   -0.00302
 59 Pd   -0.04280   -0.03634    0.01963
 60 Pd    0.03240   -0.04591   -0.04845
 61 Pd    0.00605   -0.01596   -0.02133
 62 Au   -0.03744   -0.03441    0.13908
 63 Pd   -0.01721   -0.02116   -0.03536

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.685324   -0.008100    9.904639    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120841    2.467364    9.983666    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553187   -0.017944    9.969273    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.973559    2.458320    9.984575    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.393717    3.301012   12.295637    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.984442    0.802093   12.273932    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.554497    3.300174   12.315118    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.096166    0.812889   12.305156    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.531098    1.638766   14.664596    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952284    4.115891   14.626407    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.400829    1.632091   14.633416    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792332    4.108814   14.596531    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.214805    4.947245   17.038651    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.790190    2.466188   17.049706    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.351771    4.921585   16.960720    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.956307    2.472297   16.981000    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.551452    4.912196    9.905946    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959152    7.371687   10.010544    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.397864    4.919193   10.009004    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.805657    7.352354   10.013835    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215659    8.159294   12.313628    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.805107    5.731985   12.298150    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.367530    8.174331   12.315095    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.975459    5.733826   12.317888    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377153    6.555983   14.643651    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795499    8.994925   14.640984    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223151    6.575170   14.611683    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.635567    8.965425   14.634880    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.354432   -0.031620   16.957854    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638929    7.384417   16.946113    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.547175   -0.034095   16.961731    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.797324    7.392594   16.959518    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.397735   -0.011376    9.986051    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798237    2.457882   10.016137    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.848237   -0.002188   10.011526    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.270580    2.474567   10.011902    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.683221    3.277742   12.296622    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.256220    0.817434   12.315075    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206101    3.276323   12.295025    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.824909    0.814829   12.301951    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.228644    1.625362   14.606300    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.640446    4.098693   14.618357    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.678385    1.617999   14.630873    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.128142    4.115998   14.634621    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.544881    4.933851   16.937494    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.105091    2.464979   17.050834    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.720414    4.940654   16.955666    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.295233    2.448571   16.967738    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.217364    4.912771   10.018161    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633691    7.373210   10.012073    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.672829    4.910120    9.994683    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.112968    7.399922    9.999361    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.546217    8.207433   12.326161    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.109606    5.748648   12.318576    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.054293    8.187959   12.319023    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.609658    5.743926   12.304605    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.050827    6.574079   14.645493    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474356    8.984355   14.610374    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.532426    6.563456   14.639885    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952312    9.013976   14.611496    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.710894   -0.014953   16.939812    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959394    7.362968   16.950338    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.874937   -0.023934   17.017538    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.109385    7.353938   16.932978    ( 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 19:34:39  -186.899967  -2.38
iter:   2 19:37:17  -191.286257  -2.25  -2.24
iter:   3 19:39:43  -186.100107  -2.60  -1.97
iter:   4 19:42:07  -185.387363  -3.55  -2.43
iter:   5 19:44:30  -185.364270  -4.03  -2.94
iter:   6 19:46:54  -185.353463c -4.49  -3.03
iter:   7 19:49:08  -185.345926c -4.63  -3.12
iter:   8 19:51:13  -185.343398c -4.72  -3.29
iter:   9 19:53:15  -185.341700c -5.20  -3.40
iter:  10 19:55:41  -185.342605c -5.72  -3.52
iter:  11 19:58:16  -185.340891c -5.74  -3.51
iter:  12 20:00:52  -185.341214c -5.81  -3.65
iter:  13 20:03:33  -185.340622c -5.69  -3.76
iter:  14 20:06:15  -185.341061c -6.27  -3.89
iter:  15 20:08:55  -185.340608c -6.49  -3.99
iter:  16 20:11:35  -185.340778c -6.53  -3.94
iter:  17 20:14:16  -185.340364c -6.50  -4.06c
iter:  18 20:16:46  -185.340422c -6.81  -4.12c
iter:  19 20:19:20  -185.340327c -7.09  -4.29c
iter:  20 20:21:52  -185.340448c -7.01  -4.37c
iter:  21 20:24:29  -185.340307c -7.40c -4.51c

Converged after 21 iterations.

Dipole moment: (-31.565564, 3.076380, -0.026929) |e|*Ang

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

Kinetic:       -327.874818
Potential:      +52.705036
External:        +0.000000
XC:             +96.140020
Entropy (-ST):   -3.556774
Local:           -4.532158
--------------------------
Free energy:   -187.118694
Extrapolated:  -185.340307

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47238    1.49048
  0   478     -0.44276    1.37015
  0   479     -0.41742    1.25607
  0   480     -0.40919    1.21725

  1   477     -0.40162    1.18087
  1   478     -0.39146    1.13132
  1   479     -0.37846    1.06701
  1   480     -0.35892    0.96940


Fermi level: -0.36504

No gap

Forces in eV/Ang:
  0 Au    0.00388   -0.00023   -0.15456
  1 Pd    0.02117   -0.00762   -0.01225
  2 Pd   -0.00782   -0.00983   -0.04007
  3 Pd    0.01188   -0.00701   -0.03174
  4 Pd   -0.02377   -0.04294    0.04166
  5 Au   -0.04173    0.03780    0.00386
  6 Pd   -0.01082   -0.01697   -0.04792
  7 Au    0.01868    0.00994   -0.06419
  8 Au   -0.02628    0.01375    0.02848
  9 Pd    0.03669   -0.05243   -0.01602
 10 Au    0.00845    0.04471    0.07223
 11 Pd    0.02807   -0.03504    0.12029
 12 Au   -0.01887    0.00204    0.09783
 13 Au   -0.00008    0.00650    0.09150
 14 Pd    0.02622   -0.01674    0.01658
 15 Pd   -0.00167   -0.00876    0.01810
 16 Au   -0.01484    0.01690   -0.13719
 17 Pd   -0.01143   -0.00993    0.00386
 18 Pd    0.00232    0.01374   -0.04140
 19 Pd   -0.00589    0.01177   -0.01354
 20 Pd   -0.02015    0.06451   -0.00154
 21 Pd   -0.04265    0.02105    0.06710
 22 Pd   -0.00038    0.03362   -0.04301
 23 Pd   -0.03700    0.00006   -0.03539
 24 Au    0.02208   -0.00267   -0.03829
 25 Pd    0.01363    0.01618   -0.05679
 26 Pd   -0.02886   -0.04309    0.06114
 27 Pd   -0.01366    0.05688   -0.05916
 28 Pd    0.01604    0.01254   -0.01659
 29 Pd   -0.01596   -0.01497    0.03609
 30 Pd    0.00590    0.00840    0.03017
 31 Pd    0.00152   -0.00802    0.04205
 32 Pd    0.00608    0.00328   -0.06236
 33 Pd   -0.01181   -0.01509   -0.04216
 34 Pd    0.01684   -0.00782   -0.04411
 35 Pd   -0.00674   -0.02222   -0.03707
 36 Pd    0.01999    0.00614    0.05077
 37 Pd    0.06896   -0.01155   -0.05874
 38 Pd    0.01997   -0.00942    0.08064
 39 Pd   -0.04222    0.00328    0.03128
 40 Pd   -0.01983    0.01778    0.11742
 41 Au   -0.02028   -0.02740    0.05592
 42 Pd    0.04342    0.04983    0.01393
 43 Pd   -0.02916   -0.05973    0.00040
 44 Pd   -0.00991    0.00211    0.00571
 45 Au    0.00702   -0.00361    0.14050
 46 Pd   -0.01218   -0.00544    0.02254
 47 Pd   -0.03523    0.01734   -0.00074
 48 Pd    0.00419   -0.00074   -0.05622
 49 Pd    0.02295    0.00982   -0.01304
 50 Pd    0.00748    0.02301   -0.03462
 51 Pd    0.01203   -0.01480   -0.02200
 52 Pd    0.00985   -0.03161   -0.00459
 53 Au    0.02998   -0.05368   -0.04738
 54 Pd    0.00272    0.01431    0.00489
 55 Pd    0.03837   -0.01191    0.04220
 56 Pd    0.00622   -0.03950   -0.06681
 57 Pd    0.02149    0.03878    0.03844
 58 Pd   -0.00107   -0.00467   -0.06510
 59 Pd   -0.02136    0.02075    0.02331
 60 Pd   -0.00160   -0.00578   -0.01605
 61 Pd   -0.00779    0.01432    0.03278
 62 Au   -0.02703   -0.00549    0.07594
 63 Pd    0.00815    0.01481    0.01025

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.682722   -0.009088    9.862465    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124059    2.467613    9.979032    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.552907   -0.023757    9.957031    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.978735    2.458172    9.975678    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.392563    3.297630   12.297094    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.980410    0.805266   12.271155    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.556234    3.302141   12.306075    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.095474    0.810690   12.290375    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.526917    1.639352   14.674889    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956669    4.110478   14.623126    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.405894    1.635828   14.645239    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799397    4.106745   14.611337    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.212404    4.953583   17.068502    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.791138    2.468443   17.082512    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.351300    4.920874   16.964614    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954856    2.473714   16.989539    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.550141    4.916283    9.866764    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956783    7.369357   10.014263    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.402517    4.922471   10.003962    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.806642    7.350593   10.015057    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211220    8.166413   12.311505    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800911    5.735181   12.304526    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.366395    8.178343   12.305785    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.969968    5.734221   12.310234    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.381083    6.556593   14.642530    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797629    8.995739   14.632705    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.219894    6.567871   14.619174    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633880    8.970224   14.623728    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.353468   -0.035508   16.955584    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637207    7.382967   16.951855    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549393   -0.038867   16.968749    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.797529    7.394697   16.967644    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.404360   -0.013823    9.971350    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796839    2.455478   10.012803    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.848037   -0.003434   10.006940    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.266714    2.473481   10.008999    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.683492    3.279133   12.298061    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.264109    0.814083   12.300134    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206869    3.275836   12.301724    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.822654    0.814931   12.303548    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224755    1.625836   14.624779    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.635536    4.099056   14.629306    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.683102    1.621870   14.635142    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.124415    4.108792   14.637510    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.544206    4.937743   16.935711    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.103284    2.466056   17.093013    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.721236    4.944960   16.958891    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.290464    2.450548   16.969860    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.218297    4.912071   10.012978    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637799    7.374989   10.012351    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.669249    4.913811    9.989152    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.113485    7.401715    9.997392    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549103    8.203157   12.326206    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.113984    5.743965   12.305314    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.055551    8.189011   12.319329    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.611369    5.743435   12.308645    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049661    6.569904   14.638358    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.479261    8.987419   14.613768    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.532595    6.566521   14.631141    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.946968    9.016107   14.612906    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.712843   -0.019201   16.934505    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958586    7.363372   16.954284    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.870929   -0.028802   17.041416    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.108557    7.353151   16.931108    ( 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 20:28:18  -186.434753  -2.51
iter:   2 20:30:47  -190.868326  -2.34  -2.29
iter:   3 20:33:29  -185.889673  -2.68  -1.98
iter:   4 20:36:06  -185.405261  -3.58  -2.54
iter:   5 20:38:39  -185.390217  -4.19  -3.00
iter:   6 20:41:09  -185.384730c -4.48  -3.10
iter:   7 20:43:42  -185.378290c -4.77  -3.18
iter:   8 20:46:14  -185.375345c -4.89  -3.32
iter:   9 20:48:48  -185.374895c -5.47  -3.48
iter:  10 20:51:21  -185.374132c -5.78  -3.55
iter:  11 20:53:55  -185.374829c -5.45  -3.63
iter:  12 20:56:38  -185.374356c -5.87  -3.78
iter:  13 20:59:17  -185.374028c -5.98  -3.71
iter:  14 21:01:56  -185.373590c -6.51  -4.00
iter:  15 21:04:44  -185.373715c -6.60  -4.02c
iter:  16 21:07:31  -185.373266c -6.65  -4.18c
iter:  17 21:10:31  -185.373272c -6.72  -4.25c
iter:  18 21:13:00  -185.373181c -7.00  -4.39c
iter:  19 21:15:41  -185.373247c -7.34  -4.33c
iter:  20 21:18:28  -185.373187c -7.57c -4.48c

Converged after 20 iterations.

Dipole moment: (-30.575888, 4.833797, -0.027278) |e|*Ang

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

Kinetic:       -335.550838
Potential:      +59.080595
External:        +0.000000
XC:             +97.408859
Entropy (-ST):   -3.550045
Local:           -4.536781
--------------------------
Free energy:   -187.148210
Extrapolated:  -185.373187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47532    1.48176
  0   478     -0.44758    1.36839
  0   479     -0.42238    1.25482
  0   480     -0.41289    1.20993

  1   477     -0.40528    1.17328
  1   478     -0.39501    1.12306
  1   479     -0.38380    1.06757
  1   480     -0.36293    0.96334


Fermi level: -0.37027

No gap

Forces in eV/Ang:
  0 Au    0.02738    0.00347   -0.05544
  1 Pd    0.00733    0.00279   -0.02063
  2 Pd    0.00529    0.01968   -0.02898
  3 Pd   -0.01135   -0.00054   -0.01632
  4 Pd    0.00852   -0.01360    0.03589
  5 Au   -0.00215    0.03598   -0.01924
  6 Pd   -0.02240   -0.02417   -0.04240
  7 Au    0.00093    0.04553   -0.03131
  8 Au   -0.02441    0.02764    0.00931
  9 Pd    0.00426   -0.00686   -0.00309
 10 Au   -0.03012    0.03041    0.03796
 11 Pd   -0.01556   -0.03302    0.10100
 12 Au   -0.00515   -0.02723    0.04524
 13 Au   -0.01851   -0.00872    0.03697
 14 Pd    0.01943   -0.00660    0.00194
 15 Pd   -0.00395   -0.01318    0.00932
 16 Au   -0.00239   -0.02285   -0.03697
 17 Pd    0.00252    0.00549   -0.04197
 18 Pd   -0.01955   -0.01162   -0.01205
 19 Pd   -0.00364    0.01971   -0.02553
 20 Pd    0.01768   -0.00651   -0.00217
 21 Pd   -0.01141   -0.02380    0.03233
 22 Pd   -0.00715    0.03859   -0.02293
 23 Pd   -0.00087   -0.03753   -0.02650
 24 Au   -0.03600    0.00392   -0.01740
 25 Pd   -0.00744    0.01493   -0.01898
 26 Pd    0.00491    0.01837    0.05443
 27 Pd   -0.00299    0.01515    0.01332
 28 Pd    0.01128    0.02609   -0.00560
 29 Pd    0.00165    0.00142   -0.01942
 30 Pd   -0.00447    0.03170   -0.00289
 31 Pd   -0.01325   -0.01292    0.00462
 32 Pd   -0.04019    0.02359    0.00436
 33 Pd    0.00191    0.00021   -0.01347
 34 Pd    0.02011   -0.00640   -0.03082
 35 Pd    0.01553   -0.00931   -0.02599
 36 Pd    0.00726   -0.00868    0.03886
 37 Pd    0.01815    0.01183    0.02628
 38 Pd    0.01155   -0.01747    0.06095
 39 Pd   -0.00884    0.00217    0.03521
 40 Pd    0.03473   -0.00959    0.03892
 41 Au    0.00745   -0.03236    0.03551
 42 Pd    0.02195    0.02652   -0.00817
 43 Pd    0.00638   -0.03127    0.00345
 44 Pd   -0.00742   -0.01952   -0.01764
 45 Au    0.01124   -0.01152    0.01786
 46 Pd   -0.01998   -0.02922    0.01709
 47 Pd   -0.00474   -0.00130    0.02403
 48 Pd   -0.00252    0.00292    0.00103
 49 Pd    0.00505    0.00115   -0.00204
 50 Pd    0.01945   -0.00608   -0.02725
 51 Pd    0.01314   -0.02060   -0.03395
 52 Pd   -0.02249    0.02436   -0.01140
 53 Au    0.01198   -0.05701   -0.01260
 54 Pd    0.00980    0.02292   -0.01456
 55 Pd    0.00329   -0.00631    0.02014
 56 Pd    0.02148   -0.00674   -0.03593
 57 Pd   -0.01270    0.02474    0.02877
 58 Pd    0.00132   -0.06338   -0.02998
 59 Pd    0.01849    0.04047    0.01517
 60 Pd   -0.01656    0.02774   -0.00956
 61 Pd    0.00063    0.00244   -0.00471
 62 Au   -0.00231    0.02281    0.02336
 63 Pd    0.00310    0.01047   -0.00591

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.684772   -0.009035    9.838994    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125797    2.468405    9.974339    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553503   -0.024059    9.948207    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.979618    2.458525    9.969839    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.394115    3.295724   12.300485    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.979389    0.810148   12.267841    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.554853    3.300839   12.297382    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.094533    0.814562   12.280486    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.522913    1.642376   14.680501    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957863    4.108867   14.621789    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.404096    1.639381   14.653557    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.800604    4.103045   14.628004    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.211413    4.953323   17.086038    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.789622    2.468116   17.101291    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.352432    4.920538   16.966104    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.953430    2.473148   16.994667    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.549554    4.915073    9.846613    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956210    7.369131   10.010733    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.402454    4.922124   10.001485    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.807010    7.351723   10.013115    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211800    8.167020   12.309826    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799281    5.732783   12.309043    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.364983    8.184568   12.299108    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967966    5.729460   12.303615    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377451    6.557693   14.642072    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797172    8.997676   14.628128    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.220081    6.567353   14.628163    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633220    8.973119   14.621729    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.353852   -0.034745   16.954141    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637199    7.382771   16.950878    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549719   -0.037588   16.970841    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795724    7.394408   16.970716    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.402733   -0.012343    9.966276    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796902    2.454871   10.011230    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.849878   -0.004525   10.002406    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.266899    2.472518   10.005823    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.683807    3.278480   12.301047    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.268082    0.814107   12.297035    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.207730    3.273887   12.309359    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.822030    0.815207   12.307557    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.227505    1.623966   14.635751    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.634136    4.097111   14.638579    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.687102    1.625153   14.636308    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.124511    4.103099   14.640140    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.543295    4.937169   16.932010    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.103471    2.465323   17.112377    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.719442    4.943744   16.961620    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.288566    2.450829   16.974101    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.218231    4.912066   10.013009    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.639762    7.375667   10.012876    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.669684    4.914136    9.984271    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.114994    7.400413    9.993131    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.547228    8.205084   12.324701    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.116978    5.736481   12.297188    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057546    8.191869   12.317107    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.610945    5.742777   12.311501    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051205    6.568165   14.633025    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.479440    8.990987   14.618053    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.533294    6.560302   14.625453    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.947346    9.021354   14.615022    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.711899   -0.017660   16.930868    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958655    7.363205   16.954001    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.869333   -0.028065   17.054047    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.108136    7.353471   16.928730    ( 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 21:22:23  -185.734433  -2.89
iter:   2 21:25:01  -185.548763  -3.02  -2.52
iter:   3 21:27:40  -185.487063c -3.86  -2.79
iter:   4 21:30:20  -185.402521c -4.36  -2.75
iter:   5 21:32:59  -185.389622c -4.99  -3.12
iter:   6 21:35:39  -185.386329c -4.84  -3.36
iter:   7 21:38:18  -185.385479c -5.24  -3.53
iter:   8 21:40:56  -185.384984c -5.76  -3.64
iter:   9 21:43:32  -185.385157c -6.12  -3.70
iter:  10 21:46:09  -185.388716c -5.54  -3.74
iter:  11 21:48:56  -185.384724c -5.85  -3.55
iter:  12 21:51:37  -185.384811c -6.39  -3.90
iter:  13 21:54:05  -185.384867c -6.87  -4.09c
iter:  14 21:56:06  -185.384757c -6.88  -4.14c
iter:  15 21:58:23  -185.384710c -6.69  -4.23c
iter:  16 22:00:47  -185.384798c -6.93  -4.38c
iter:  17 22:03:12  -185.384562c -7.29  -4.33c
iter:  18 22:05:36  -185.384614c -7.50c -4.44c

Converged after 18 iterations.

Dipole moment: (-30.643760, 5.035691, -0.025930) |e|*Ang

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

Kinetic:       -339.675063
Potential:      +62.512586
External:        +0.000000
XC:             +98.098813
Entropy (-ST):   -3.546127
Local:           -4.547886
--------------------------
Free energy:   -187.157677
Extrapolated:  -185.384614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47663    1.47602
  0   478     -0.45043    1.36859
  0   479     -0.42585    1.25793
  0   480     -0.41518    1.20753

  1   477     -0.40774    1.17166
  1   478     -0.39717    1.11992
  1   479     -0.38649    1.06703
  1   480     -0.36497    0.95953


Fermi level: -0.37307

No gap

Forces in eV/Ang:
  0 Au    0.01875    0.00441    0.00031
  1 Pd   -0.00964    0.00499   -0.03769
  2 Pd    0.00817    0.01839   -0.01555
  3 Pd   -0.00609    0.00563   -0.01818
  4 Pd    0.01816   -0.00065    0.02601
  5 Au   -0.00292    0.00799    0.00003
  6 Pd   -0.00456   -0.02065   -0.01730
  7 Au    0.01554    0.01067   -0.00686
  8 Au   -0.00484    0.00755   -0.02397
  9 Pd   -0.00548   -0.00229   -0.00915
 10 Au   -0.01576    0.01490    0.00278
 11 Pd   -0.01467   -0.01016    0.05790
 12 Au   -0.00003   -0.01908    0.02208
 13 Au   -0.01782   -0.01214    0.01257
 14 Pd    0.00832   -0.00335    0.00937
 15 Pd   -0.00470   -0.00322    0.01677
 16 Au    0.00827   -0.01467    0.00059
 17 Pd    0.00724    0.00595   -0.03804
 18 Pd   -0.01628   -0.01334    0.00145
 19 Pd   -0.00271    0.00877   -0.01378
 20 Pd    0.01183   -0.01082    0.00535
 21 Pd   -0.00499   -0.01054    0.02943
 22 Pd   -0.00718    0.00261   -0.01278
 23 Pd    0.01703   -0.00821   -0.02650
 24 Au   -0.01139    0.00896   -0.04227
 25 Pd   -0.00186    0.00300   -0.01678
 26 Pd   -0.00728    0.01687    0.02033
 27 Pd   -0.00413    0.00541    0.00780
 28 Pd    0.00622    0.01706    0.01664
 29 Pd    0.00367    0.00138   -0.02177
 30 Pd   -0.01369    0.01777   -0.00976
 31 Pd   -0.00776   -0.00466   -0.00993
 32 Pd   -0.02392    0.01751    0.02223
 33 Pd    0.01198    0.00170    0.00948
 34 Pd    0.01145    0.00342   -0.00810
 35 Pd    0.01484   -0.00329   -0.00575
 36 Pd   -0.01558    0.00547    0.01710
 37 Pd   -0.00976    0.01270    0.01871
 38 Pd    0.00834   -0.01140    0.04027
 39 Pd    0.00585    0.00844    0.02191
 40 Pd    0.01067   -0.00609    0.01258
 41 Au    0.00865   -0.00392    0.00457
 42 Pd    0.00939    0.01506   -0.00909
 43 Pd   -0.00053    0.00061   -0.00836
 44 Pd   -0.00742   -0.01969   -0.00784
 45 Au    0.00510   -0.00586   -0.02312
 46 Pd   -0.00901   -0.01879    0.01480
 47 Pd    0.00811   -0.00793    0.04113
 48 Pd   -0.00252    0.00130    0.02711
 49 Pd   -0.00134   -0.00641   -0.00257
 50 Pd    0.00880   -0.01304   -0.01704
 51 Pd    0.00756   -0.01341   -0.02608
 52 Pd   -0.01485    0.00563   -0.00138
 53 Au   -0.00776   -0.00754    0.00356
 54 Pd    0.01283    0.00302   -0.01182
 55 Pd    0.00314   -0.00980    0.01806
 56 Pd    0.02715   -0.00087   -0.02587
 57 Pd   -0.00282   -0.00292    0.01192
 58 Pd   -0.01648   -0.02128   -0.02993
 59 Pd    0.00286    0.00551   -0.00166
 60 Pd   -0.01004    0.02316    0.00462
 61 Pd   -0.01493    0.00820   -0.01257
 62 Au    0.00437    0.00865    0.00040
 63 Pd    0.00850    0.00198   -0.01515

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.687719   -0.008407    9.828346    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125074    2.469412    9.967051    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.554660   -0.022266    9.942160    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.979618    2.459638    9.964493    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397251    3.294900   12.304815    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.978212    0.812812   12.267244    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.554244    3.297923   12.291457    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.096398    0.816423   12.274944    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.521039    1.644010   14.679685    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957545    4.107772   14.619909    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.401726    1.642232   14.657234    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799991    4.100756   14.642418    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.211109    4.951258   17.096885    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.787048    2.466403   17.111885    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.353658    4.920150   16.968129    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.952028    2.472795   16.999531    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.550388    4.913245    9.837183    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956801    7.369623   10.004781    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.400717    4.920400   10.000732    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.806937    7.352988   10.010972    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.213102    8.166329   12.309639    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798136    5.730765   12.314639    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.363505    8.187242   12.294173    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.969082    5.726983   12.296817    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.375075    6.559510   14.636555    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796911    8.998803   14.623764    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.218921    6.568404   14.634400    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632371    8.975468   14.621132    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.354702   -0.032671   16.955859    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637649    7.382658   16.947915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.548027   -0.035290   16.970642    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794028    7.393929   16.970737    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.399874   -0.009850    9.966419    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798627    2.454772   10.012229    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.851917   -0.004357    9.999816    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.268623    2.471724   10.004200    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.681556    3.279232   12.303582    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.268451    0.815454   12.296655    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.208955    3.271865   12.317140    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.822705    0.816562   12.311701    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.229020    1.622409   14.642779    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.634070    4.097003   14.643617    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.690175    1.628239   14.636162    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.124219    4.100966   14.640508    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.541955    4.934611   16.929443    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.103967    2.464470   17.118863    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.717734    4.941323   16.964537    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.288721    2.449971   16.981467    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.217887    4.912135   10.016961    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.640507    7.375059   10.012847    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.670670    4.912713    9.980166    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116496    7.398291    9.988331    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.544803    8.205872   12.323951    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.117266    5.733333   12.293088    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.060217    8.193028   12.314571    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.611104    5.741138   12.314983    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.055088    6.567101   14.627687    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.479639    8.991886   14.621352    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.531416    6.556132   14.619050    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.947277    9.023444   14.615642    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.710528   -0.014410   16.929827    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956521    7.364224   16.952040    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.868999   -0.027083   17.059990    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.109066    7.353634   16.925431    ( 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 22:09:07  -185.514082  -3.18
iter:   2 22:11:30  -185.895546  -3.35  -2.77
iter:   3 22:13:54  -185.488989c -3.61  -2.48
iter:   4 22:16:20  -185.394913  -4.46  -2.80
iter:   5 22:18:44  -185.392940c -5.11  -3.40
iter:   6 22:21:07  -185.391324c -5.31  -3.51
iter:   7 22:23:32  -185.390355c -5.37  -3.61
iter:   8 22:25:57  -185.390302c -5.89  -3.77
iter:   9 22:28:20  -185.390011c -6.20  -3.84
iter:  10 22:30:43  -185.392071c -5.93  -3.96
iter:  11 22:33:06  -185.390083c -6.21  -3.73
iter:  12 22:35:29  -185.390029c -6.76  -4.09c
iter:  13 22:37:53  -185.390029c -7.04  -4.23c
iter:  14 22:40:17  -185.389993c -7.23  -4.27c
iter:  15 22:42:42  -185.389886c -7.25  -4.34c
iter:  16 22:45:07  -185.390013c -7.26  -4.43c
iter:  17 22:47:31  -185.389825c -7.46c -4.37c

Converged after 17 iterations.

Dipole moment: (-31.038549, 4.539569, -0.026835) |e|*Ang

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

Kinetic:       -341.951687
Potential:      +64.412830
External:        +0.000000
XC:             +98.474485
Entropy (-ST):   -3.543219
Local:           -4.553845
--------------------------
Free energy:   -187.161434
Extrapolated:  -185.389825

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47684    1.47288
  0   478     -0.45176    1.36998
  0   479     -0.42780    1.26229
  0   480     -0.41624    1.20772

  1   477     -0.40879    1.17179
  1   478     -0.39785    1.11830
  1   479     -0.38742    1.06658
  1   480     -0.36554    0.95730


Fermi level: -0.37408

No gap

Forces in eV/Ang:
  0 Au    0.00433    0.00098    0.03504
  1 Pd   -0.01522    0.00428   -0.01907
  2 Pd    0.01082    0.00525    0.00528
  3 Pd    0.00628    0.00005    0.00134
  4 Pd    0.01087    0.00405    0.00706
  5 Au    0.01573   -0.01311   -0.00826
  6 Pd   -0.00178    0.00578   -0.00747
  7 Au   -0.01006   -0.00439   -0.00508
  8 Au    0.00740   -0.00051   -0.00948
  9 Pd   -0.00905    0.01441   -0.00170
 10 Au    0.00210   -0.01007    0.00341
 11 Pd   -0.00365    0.00876    0.02583
 12 Au    0.00476   -0.00294    0.00281
 13 Au   -0.00586   -0.01164   -0.00278
 14 Pd   -0.01060    0.01698   -0.00379
 15 Pd   -0.00992   -0.00044    0.00316
 16 Au    0.00224   -0.00099    0.02717
 17 Pd    0.00405    0.01141   -0.01816
 18 Pd    0.00679   -0.00981    0.01214
 19 Pd    0.00494   -0.00457    0.00673
 20 Pd    0.00980   -0.01636   -0.00098
 21 Pd    0.01399   -0.00169    0.00432
 22 Pd   -0.00723    0.00036   -0.01449
 23 Pd    0.00039    0.00451   -0.01826
 24 Au   -0.01230   -0.00194    0.00008
 25 Pd   -0.00838    0.00142   -0.00081
 26 Pd    0.00125    0.00599    0.00270
 27 Pd    0.01056   -0.00963    0.00976
 28 Pd   -0.00595   -0.00117    0.01487
 29 Pd    0.00511    0.00197   -0.01976
 30 Pd   -0.01042    0.00029   -0.01821
 31 Pd   -0.01053    0.00188   -0.02242
 32 Pd    0.00194    0.00468    0.03457
 33 Pd    0.01329    0.00313    0.02588
 34 Pd    0.00037    0.00320    0.01536
 35 Pd    0.00396    0.00092    0.01056
 36 Pd   -0.00141   -0.00117   -0.00591
 37 Pd   -0.00337   -0.00231    0.01625
 38 Pd   -0.00123    0.00137    0.02136
 39 Pd    0.00355   -0.00315    0.00934
 40 Pd    0.00145    0.00111    0.01227
 41 Au   -0.00321    0.00573    0.01593
 42 Pd   -0.01281   -0.00430   -0.00792
 43 Pd    0.00040    0.01356   -0.01570
 44 Pd   -0.00003   -0.00516   -0.00630
 45 Au    0.00476   -0.00215   -0.03917
 46 Pd   -0.00094    0.00249    0.00494
 47 Pd    0.00533   -0.00620    0.02677
 48 Pd   -0.00402    0.00070    0.04195
 49 Pd   -0.00589   -0.00861    0.00747
 50 Pd   -0.00077   -0.00698    0.00226
 51 Pd    0.00169    0.00115   -0.00671
 52 Pd    0.00293   -0.00025   -0.01187
 53 Au   -0.00032    0.00073   -0.01457
 54 Pd   -0.00043    0.00348   -0.00724
 55 Pd   -0.00416    0.00539    0.00604
 56 Pd   -0.00336    0.01041    0.00610
 57 Pd   -0.00766   -0.00033    0.00132
 58 Pd    0.00355   -0.00125   -0.01088
 59 Pd    0.00093   -0.00515   -0.00995
 60 Pd   -0.00206    0.00182    0.00256
 61 Pd   -0.00731   -0.00282   -0.02883
 62 Au    0.00429   -0.00132   -0.00882
 63 Pd    0.00207   -0.00672   -0.01251

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    60.659    60.659   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    273.085   273.085   1.2% |
Hamiltonian:                                35.225     0.142   0.0% |
 Atomic:                                     7.277     5.358   0.0% |
  XC Correction:                             1.919     1.919   0.0% |
 Calculate atomic Hamiltonians:             20.918    20.918   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.113     0.113   0.0% |
 XC 3D grid:                                 6.770     6.770   0.0% |
LCAO initialization:                       247.631     0.400   0.0% |
 LCAO eigensolver:                          11.456     0.005   0.0% |
  Calculate projections:                     0.183     0.183   0.0% |
  DenseAtomicCorrection:                     0.109     0.109   0.0% |
  Distribute overlap matrix:                 0.028     0.028   0.0% |
  Orbital Layouts:                           1.586     1.586   0.0% |
  Potential matrix:                          9.441     9.441   0.0% |
  Sum over cells:                            0.103     0.103   0.0% |
 LCAO to grid:                             233.230   233.230   1.0% |
 Set positions (LCAO WFS):                   2.546     0.559   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.478     1.478   0.0% |
  ST tci:                                    0.414     0.414   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                0.754     0.754   0.0% |
Redistribute:                                0.069     0.069   0.0% |
SCF-cycle:                               22755.897  1184.241   5.0% |-|
 Davidson:                               19285.240  3789.048  16.1% |-----|
  Apply H:                                1547.339  1519.577   6.5% |--|
   HMM T:                                   27.762    27.762   0.1% |
  Subspace diag:                          3035.455     0.046   0.0% |
   calc_h_matrix:                         2089.895   570.254   2.4% ||
    Apply H:                              1519.640  1490.551   6.4% |--|
     HMM T:                                 29.090    29.090   0.1% |
   diagonalize:                             86.624    86.624   0.4% |
   rotate_psi:                             858.891   858.891   3.7% ||
  calc. matrices:                         6641.242  3555.113  15.1% |-----|
   Apply H:                               3086.129  3030.473  12.9% |----|
    HMM T:                                  55.656    55.656   0.2% |
  diagonalize:                            2611.736  2611.736  11.1% |---|
  rotate_psi:                             1660.420  1660.420   7.1% |--|
 Density:                                 1454.296     0.010   0.0% |
  Atomic density matrices:                   4.697     4.697   0.0% |
  Mix:                                     571.394   571.394   2.4% ||
  Multipole moments:                         0.177     0.177   0.0% |
  Pseudo density:                          878.019   878.009   3.7% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              758.754     3.190   0.0% |
  Atomic:                                  148.982   105.062   0.4% |
   XC Correction:                           43.920    43.920   0.2% |
  Calculate atomic Hamiltonians:           460.841   460.841   2.0% ||
  Communicate:                               0.196     0.196   0.0% |
  Poisson:                                   1.565     1.565   0.0% |
  XC 3D grid:                              143.981   143.981   0.6% |
 Orthonormalize:                            73.365     0.004   0.0% |
  calc_s_matrix:                            12.898    12.898   0.1% |
  inverse-cholesky:                          1.425     1.425   0.0% |
  projections:                              40.721    40.721   0.2% |
  rotate_psi_s:                             18.318    18.318   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      98.157    98.157   0.4% |
-------------------------------------------------------------------
Total:                                             23471.478 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 22:48:13 2023
