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

User:   lacmarco@node046.cluster
Date:   Mon Mar 27 15:19:04 2023
Arch:   x86_64
Pid:    89663
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: -13335619.218556

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: 252.24 MiB
  Calculator: 1163.55 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: 1052.58 MiB
      Arrays psit_nG: 486.30 MiB
      Eigensolver: 542.35 MiB
      Projections: 5.12 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: 732
Number of bands in calculation: 583
Number of valence electrons: 964
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Au     Pd               
                 Au     Pd    PPd    PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    APd    Pd     Pd            
       Pd     Pd    PPd    PPd    Pd     Au                 
                          Au     Au     Pd     Pd           
               Pd    PPd    PAu    PPd    Pd                
                                                            
                Pd    APd    PPd    PPd    Pd               
           Pd    PAu    PPd    PAu    Pd                    
                                                            
            Pd     Au     Pd     Pd                         
       Pd     Pd     Au     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 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 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 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 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 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 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 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 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 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     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 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 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 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:26:11  -240.345124
iter:   2 15:28:40  -223.435135  -1.33  -1.20
iter:   3 15:31:08  -220.744935  -1.21  -1.27
iter:   4 15:33:35  -232.064213  -0.82  -1.32
iter:   5 15:36:04  -202.867586  -1.00  -1.40
iter:   6 15:38:32  -191.013134  -1.90  -1.76
iter:   7 15:41:00  -187.647605  -2.13  -1.81
iter:   8 15:43:28  -186.998468  -2.37  -1.87
iter:   9 15:45:55  -186.453648  -2.11  -1.94
iter:  10 15:48:21  -186.396282  -2.74  -2.05
iter:  11 15:50:37  -185.680310  -3.07  -2.06
iter:  12 15:52:42  -185.528326  -3.18  -2.17
iter:  13 15:54:49  -185.445293c -3.05  -2.25
iter:  14 15:57:06  -185.373214c -3.32  -2.46
iter:  15 16:00:09  -185.314448c -3.68  -2.48
iter:  16 16:03:00  -185.404517c -3.80  -2.61
iter:  17 16:05:27  -185.252896c -3.91  -2.57
iter:  18 16:07:55  -185.221470c -4.02  -2.76
iter:  19 16:10:23  -185.211732c -3.85  -2.92
iter:  20 16:12:50  -185.205207c -4.67  -3.08
iter:  21 16:15:18  -185.203819c -4.67  -3.15
iter:  22 16:17:46  -185.206631c -4.83  -3.18
iter:  23 16:20:15  -185.202753c -5.11  -3.19
iter:  24 16:22:42  -185.199722c -5.41  -3.27
iter:  25 16:25:09  -185.199352c -5.48  -3.36
iter:  26 16:27:36  -185.198840c -5.28  -3.51
iter:  27 16:30:04  -185.198836c -6.07  -3.70
iter:  28 16:32:31  -185.199105c -6.20  -3.74
iter:  29 16:35:00  -185.198787c -5.93  -3.78
iter:  30 16:37:27  -185.198623c -6.17  -3.86
iter:  31 16:39:55  -185.198715c -6.47  -4.05c
iter:  32 16:42:24  -185.198556c -6.62  -4.22c
iter:  33 16:44:54  -185.198496c -6.65  -4.42c
iter:  34 16:47:21  -185.198482c -7.46c -4.51c

Converged after 34 iterations.

Dipole moment: (-32.457654, -2.342820, 0.007773) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -307.587602
Potential:      +31.743463
External:        +0.000000
XC:             +97.147404
Entropy (-ST):   -3.653729
Local:           -4.674883
--------------------------
Free energy:   -187.025347
Extrapolated:  -185.198482

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45736    1.41746
  0   481     -0.44209    1.35249
  0   482     -0.42833    1.29081
  0   483     -0.41781    1.24196

  1   480     -0.39949    1.15404
  1   481     -0.37056    1.01062
  1   482     -0.36532    0.98443
  1   483     -0.35785    0.94711


Fermi level: -0.36844

No gap

Forces in eV/Ang:
  0 Pd   -0.28418   -0.05652   -0.24068
  1 Au   -0.09737    0.31352   -0.63897
  2 Au    0.24827   -0.24442   -0.65794
  3 Pd    0.21034    0.14527    0.04038
  4 Pd   -0.08415    0.22051   -0.10947
  5 Pd    0.05717   -0.01045    0.09392
  6 Pd    0.16955    0.26763    0.21429
  7 Au   -0.05050    0.11257    0.44496
  8 Pd   -0.09428    0.06217    0.09630
  9 Pd   -0.18338   -0.01444   -0.05752
 10 Au   -0.11567    0.07017    0.20298
 11 Pd   -0.00721   -0.01040   -0.06645
 12 Pd   -0.14118   -0.08265    0.09912
 13 Pd    0.06237    0.05169    0.03947
 14 Pd   -0.07585   -0.20648    0.07012
 15 Pd   -0.07648    0.06450    0.03183
 16 Pd    0.12972   -0.03692    0.04743
 17 Pd    0.15607   -0.08969   -0.19196
 18 Pd   -0.02023   -0.00777    0.11125
 19 Pd    0.00704   -0.18317   -0.04858
 20 Pd    0.30513   -0.27524    0.21479
 21 Pd    0.15138   -0.20793   -0.10512
 22 Au    0.08808   -0.09497   -0.17900
 23 Pd   -0.04342   -0.35330   -0.08902
 24 Au   -0.13798   -0.24222   -0.00597
 25 Pd    0.17796    0.23211    0.11178
 26 Pd    0.19858    0.09583   -0.20818
 27 Pd   -0.06452   -0.17106   -0.04357
 28 Pd   -0.02324   -0.09616    0.02036
 29 Pd    0.06795    0.15456   -0.04211
 30 Pd    0.06126    0.11420   -0.06853
 31 Au    0.13425    0.05466    0.59683
 32 Pd   -0.03973    0.08072   -0.08845
 33 Pd   -0.02062    0.07714   -0.01597
 34 Pd    0.16521    0.18405   -0.19996
 35 Pd   -0.14107    0.00952    0.06181
 36 Pd   -0.11056    0.17805    0.08502
 37 Pd   -0.02705    0.28507    0.07852
 38 Pd    0.02805    0.13363   -0.11231
 39 Au    0.00265    0.17748   -0.18652
 40 Pd    0.17616   -0.09581    0.11031
 41 Au   -0.16746   -0.10014   -0.21868
 42 Pd   -0.00621   -0.12054    0.10635
 43 Pd    0.30267   -0.03110   -0.20942
 44 Pd    0.12428   -0.03034   -0.05649
 45 Pd    0.10036   -0.14627   -0.07998
 46 Au    0.12116    0.07590    0.60646
 47 Pd   -0.07880   -0.19930    0.05996
 48 Pd    0.02883   -0.00491    0.13491
 49 Pd   -0.06197   -0.09238    0.05418
 50 Pd   -0.13839   -0.00229    0.08567
 51 Au   -0.12140   -0.08686   -0.60874
 52 Au    0.02152   -0.10643    0.21604
 53 Pd   -0.07408   -0.24071    0.24012
 54 Pd   -0.36027   -0.14454    0.22297
 55 Pd   -0.03573    0.08052   -0.07831
 56 Pd    0.07269    0.27028   -0.22263
 57 Pd    0.01553   -0.19825    0.26034
 58 Pd   -0.17913   -0.08622    0.08911
 59 Pd   -0.11950    0.25294    0.28412
 60 Pd   -0.05714    0.17135   -0.08189
 61 Pd   -0.24676    0.04598    0.03467
 62 Pd    0.01718   -0.01715   -0.10778
 63 Pd    0.07244    0.10491   -0.09562

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.673854   -0.005652    9.975932    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.111299    2.488724    9.936103    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.564628   -0.024442    9.934206    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.979599    2.471899   10.004038    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368915    3.298547   12.305885    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964282    0.818079   12.326224    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.556755    3.303259   12.338262    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.115986    0.830381   12.361328    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530373    1.644465   14.643295    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.940227    4.094176   14.627913    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.365762    1.645265   14.653963    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.795373    4.094580   14.627020    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.200740    4.906479   16.960410    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.802331    2.462541   16.954445    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.369745    4.894096   16.957510    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.950917    2.463822   16.953681    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.552772    4.911052   10.004743    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.974172    7.363147    9.980804    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375307    4.913967   10.011125    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796798    7.353800    9.995142    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.245372    8.163717   12.338312    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.811232    5.713075   12.306320    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.386137    8.181743   12.298933    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.954223    5.698538   12.307930    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.363532    6.528770   14.633068    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.813890    9.033575   14.644843    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.234716    6.562575   14.612847    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.627171    8.993259   14.629308    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375005   -0.009616   16.952534    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.640417    7.387573   16.946286    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.545927    0.011420   16.943645    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.809519    7.377583   17.010181    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.373356    0.008072    9.991155    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794032    2.465086    9.998403    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.881264    0.018405    9.980004    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.269401    2.458324   10.006181    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.691216    3.294301   12.325335    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.280802    0.847631   12.324685    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217663    3.289859   12.305601    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796359    0.836872   12.298181    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.232474    1.628667   14.644696    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.616877    4.085606   14.611797    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701651    1.626194   14.644300    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.151303    4.092510   14.612723    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.552228    4.911710   16.944849    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131072    2.442745   16.942500    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.714388    4.922334   17.011143    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275627    2.437442   16.956494    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.217741    4.914253   10.013491    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.627425    7.362878   10.005418    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.688433    4.914515   10.008567    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.108896    7.363431    9.939126    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.541953    8.180597   12.338436    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113628    5.709798   12.340845    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.016360    8.176786   12.339130    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.630050    5.741920   12.309002    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.059656    6.580021   14.611402    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472705    8.990539   14.659699    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.521888    6.544370   14.642576    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.946615    9.035658   14.662077    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.696558    0.017135   16.942309    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.933889    7.376714   16.953965    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866461   -0.001715   16.939720    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128280    7.382607   16.940936    ( 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 16:51:02  -190.642346  -1.56
iter:   2 16:53:31  -194.836111  -1.92  -1.97
iter:   3 16:55:55  -188.505174  -2.20  -1.85
iter:   4 16:58:22  -185.909162  -2.92  -2.08
iter:   5 17:00:49  -185.694315  -3.20  -2.46
iter:   6 17:03:20  -185.550750c -3.48  -2.56
iter:   7 17:05:49  -185.500667c -3.40  -2.72
iter:   8 17:07:53  -185.490631c -3.80  -2.88
iter:   9 17:10:00  -185.496860c -4.51  -3.01
iter:  10 17:12:08  -185.484103c -4.80  -2.98
iter:  11 17:14:29  -185.478917c -4.87  -3.09
iter:  12 17:17:33  -185.476724c -4.84  -3.18
iter:  13 17:20:38  -185.475822c -4.93  -3.27
iter:  14 17:23:46  -185.475429c -5.47  -3.36
iter:  15 17:26:53  -185.476918c -5.54  -3.41
iter:  16 17:29:50  -185.477562c -5.51  -3.37
iter:  17 17:32:21  -185.474361c -5.53  -3.38
iter:  18 17:34:54  -185.473991c -5.80  -3.59
iter:  19 17:37:28  -185.473721c -6.00  -3.67
iter:  20 17:40:00  -185.473588c -6.13  -3.73
iter:  21 17:42:33  -185.473782c -6.02  -3.79
iter:  22 17:45:06  -185.474193c -6.08  -3.76
iter:  23 17:47:39  -185.473413c -6.31  -3.73
iter:  24 17:50:12  -185.473435c -6.63  -3.96
iter:  25 17:52:45  -185.473490c -6.87  -4.01c
iter:  26 17:55:15  -185.473529c -6.70  -4.04c
iter:  27 17:57:48  -185.473577c -6.87  -4.12c
iter:  28 18:00:19  -185.473703c -7.09  -4.13c
iter:  29 18:02:51  -185.473599c -7.26  -4.11c
iter:  30 18:05:23  -185.473644c -7.55c -4.25c

Converged after 30 iterations.

Dipole moment: (-34.299039, -1.988300, 0.015227) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -322.952191
Potential:      +44.873853
External:        +0.000000
XC:             +99.062145
Entropy (-ST):   -3.662190
Local:           -4.626355
--------------------------
Free energy:   -187.304739
Extrapolated:  -185.473644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45862    1.40462
  0   481     -0.44155    1.33089
  0   482     -0.43263    1.29060
  0   483     -0.41746    1.21974

  1   480     -0.40502    1.15979
  1   481     -0.37633    1.01774
  1   482     -0.36932    0.98267
  1   483     -0.36266    0.94942


Fermi level: -0.37278

No gap

Forces in eV/Ang:
  0 Pd    0.00619    0.05061   -0.05083
  1 Au    0.02274   -0.04758   -0.17850
  2 Au   -0.08046    0.01389   -0.18241
  3 Pd    0.02081    0.02916    0.06101
  4 Pd    0.02020    0.00839    0.03816
  5 Pd   -0.07067    0.01539   -0.01660
  6 Pd   -0.02880   -0.08571   -0.08468
  7 Au    0.10458    0.08684   -0.28512
  8 Pd    0.04327    0.04344    0.06123
  9 Pd   -0.00970   -0.03629    0.03348
 10 Au    0.02491   -0.02597    0.02127
 11 Pd   -0.03124   -0.03520   -0.03678
 12 Pd   -0.00978   -0.01895   -0.02649
 13 Pd    0.02255   -0.00627    0.02382
 14 Pd   -0.04047   -0.06908    0.01909
 15 Pd   -0.03326    0.02843    0.05842
 16 Pd    0.02545    0.02297    0.02951
 17 Pd   -0.00937   -0.04737   -0.07860
 18 Pd    0.03027    0.01717   -0.00280
 19 Pd    0.04389   -0.07789   -0.02556
 20 Pd   -0.04053    0.02799   -0.04742
 21 Pd    0.03130   -0.04725    0.00284
 22 Au    0.05548   -0.03417    0.02714
 23 Pd   -0.00853    0.01105   -0.03183
 24 Au    0.02731    0.07531    0.07466
 25 Pd   -0.00346   -0.12373    0.13925
 26 Pd   -0.04350   -0.00092    0.07133
 27 Pd    0.00343    0.06428    0.05017
 28 Pd   -0.01473   -0.01396    0.02423
 29 Pd    0.05270    0.02748   -0.04886
 30 Pd    0.06550    0.05989   -0.01076
 31 Au   -0.02073    0.00140    0.21244
 32 Pd    0.03865   -0.00566   -0.01561
 33 Pd   -0.00338    0.08177   -0.05430
 34 Pd    0.03955    0.00104   -0.05160
 35 Pd   -0.05137    0.02775    0.01717
 36 Pd    0.05211    0.02310   -0.05000
 37 Pd    0.00092    0.05572    0.02118
 38 Pd   -0.04895    0.03626   -0.05710
 39 Au   -0.01977   -0.01683    0.03883
 40 Pd   -0.07268   -0.03327   -0.00616
 41 Au    0.11440    0.06820    0.16922
 42 Pd   -0.02461    0.08398    0.10520
 43 Pd   -0.09519   -0.01116    0.09868
 44 Pd    0.03960   -0.02808   -0.01806
 45 Pd    0.01419    0.00039   -0.05060
 46 Au    0.01637   -0.00810    0.13683
 47 Pd   -0.00285   -0.00675    0.02955
 48 Pd    0.00923   -0.01295    0.01217
 49 Pd   -0.01431   -0.06466   -0.00701
 50 Pd   -0.07285    0.02165    0.06102
 51 Au    0.01010    0.01041   -0.17072
 52 Au   -0.08261   -0.05693   -0.08083
 53 Pd   -0.04375    0.02691   -0.05097
 54 Pd    0.08754   -0.00322   -0.06492
 55 Pd    0.02459   -0.03827   -0.04409
 56 Pd   -0.00173   -0.10786    0.05245
 57 Pd   -0.04018    0.06140    0.00073
 58 Pd   -0.01651   -0.03773    0.02911
 59 Pd    0.05916   -0.03045    0.02316
 60 Pd    0.00696    0.02775    0.01549
 61 Pd   -0.04294    0.00102    0.00278
 62 Pd   -0.04555    0.01764    0.04660
 63 Pd    0.00460    0.00649    0.01244

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.671126   -0.001089    9.967825    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.112496    2.487520    9.910076    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.559251   -0.025902    9.907549    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.984243    2.476635   10.010824    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370006    3.302028   12.308534    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957653    0.819546   12.325621    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.555787    3.297569   12.332046    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.126200    0.840693   12.337123    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533730    1.649693   14.650767    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.937050    4.090253   14.630693    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.366967    1.643412   14.658568    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792057    4.090817   14.622430    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.198056    4.903540   16.958846    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.805402    2.462505   16.957375    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.364661    4.884507   16.960315    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.946572    2.467526   16.960098    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.556940    4.912989   10.008356    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.975053    7.357187    9.970402    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378197    4.915650   10.012154    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.801419    7.343576    9.991923    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.244798    8.163349   12.335955    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.816262    5.705725   12.305368    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.392917    8.177084   12.299617    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952827    5.695493   12.303584    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.364719    6.533685   14.640716    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.815641    9.023533   14.660565    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.232571    6.563616   14.617755    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.626761    8.997878   14.633979    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.373207   -0.012199   16.955281    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.646671    7.392246   16.940736    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553424    0.018967   16.941720    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.808967    7.378375   17.039219    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376882    0.008443    9.988492    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.793438    2.474454    9.992600    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.887312    0.020693    9.972299    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.262417    2.461305   10.008689    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695294    3.298799   12.321173    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.280577    0.856770   12.327805    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212934    3.295192   12.298366    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.794347    0.837235   12.299984    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.227047    1.624092   14.645366    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.626720    4.091471   14.626701    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.699032    1.633448   14.656437    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.145048    4.090988   14.620444    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.557795    4.908448   16.942312    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.133729    2.441052   16.936320    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.717517    4.922396   17.032478    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.274398    2.434382   16.960260    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.219038    4.912856   10.016348    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625211    7.355098   10.005336    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.679260    4.916726   10.015891    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.108502    7.363478    9.914261    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.533667    8.173449   12.332640    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.108227    5.709727   12.338421    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.021142    8.174740   12.335061    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632169    5.738918   12.303515    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060338    6.572072   14.614186    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.468734    8.994538   14.662860    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.518057    6.539447   14.646642    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.951315    9.035508   14.667839    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.696601    0.022035   16.942940    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.926524    7.377365   16.954664    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.861954   -0.000095   16.943260    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.129614    7.384521   16.941088    ( 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 18:09:02  -186.711332  -2.49
iter:   2 18:11:34  -191.785729  -2.31  -2.29
iter:   3 18:14:06  -185.986829  -2.66  -1.96
iter:   4 18:16:37  -185.559284  -3.51  -2.55
iter:   5 18:19:07  -185.534930c -4.08  -2.97
iter:   6 18:21:21  -185.525365c -4.53  -3.10
iter:   7 18:23:28  -185.522445c -4.78  -3.23
iter:   8 18:25:34  -185.519469c -4.86  -3.32
iter:   9 18:28:11  -185.518433c -5.33  -3.46
iter:  10 18:31:10  -185.518025c -5.84  -3.58
iter:  11 18:34:09  -185.518734c -5.67  -3.65
iter:  12 18:37:11  -185.518322c -5.86  -3.68
iter:  13 18:40:11  -185.517641c -5.79  -3.74
iter:  14 18:43:12  -185.518005c -6.35  -3.95
iter:  15 18:45:43  -185.517670c -6.55  -3.98
iter:  16 18:48:14  -185.517428c -6.75  -4.02c
iter:  17 18:50:43  -185.517351c -6.42  -4.18c
iter:  18 18:53:13  -185.517432c -6.83  -4.36c
iter:  19 18:55:41  -185.517310c -7.11  -4.22c
iter:  20 18:58:12  -185.517382c -7.17  -4.53c
iter:  21 19:00:42  -185.517344c -7.60c -4.58c

Converged after 21 iterations.

Dipole moment: (-35.155987, -2.643234, 0.017810) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -325.341620
Potential:      +46.701547
External:        +0.000000
XC:             +99.702037
Entropy (-ST):   -3.662461
Local:           -4.748079
--------------------------
Free energy:   -187.348575
Extrapolated:  -185.517344

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46110    1.39895
  0   481     -0.44503    1.32929
  0   482     -0.43722    1.29403
  0   483     -0.41964    1.21185

  1   480     -0.40955    1.16315
  1   481     -0.38083    1.02102
  1   482     -0.37159    0.97482
  1   483     -0.36675    0.95066


Fermi level: -0.37662

No gap

Forces in eV/Ang:
  0 Pd    0.03113    0.01044    0.00573
  1 Au    0.00666   -0.01218   -0.12826
  2 Au   -0.03273    0.00619   -0.10593
  3 Pd   -0.01192   -0.02476    0.02472
  4 Pd    0.00737   -0.05100    0.05554
  5 Pd   -0.02458   -0.02916   -0.04820
  6 Pd   -0.06183   -0.04619   -0.06351
  7 Au   -0.00193   -0.02551   -0.10514
  8 Pd   -0.01361   -0.01972   -0.05179
  9 Pd    0.01800    0.00188   -0.01059
 10 Au    0.00623   -0.01105    0.00070
 11 Pd    0.01402   -0.00436    0.00431
 12 Pd   -0.00008    0.01375   -0.01985
 13 Pd    0.00039   -0.01079    0.02596
 14 Pd    0.00829   -0.00024    0.01052
 15 Pd    0.01678   -0.00346    0.07895
 16 Pd   -0.03185    0.01294   -0.00047
 17 Pd   -0.00628    0.01382   -0.02145
 18 Pd    0.02487    0.01903   -0.03785
 19 Pd    0.01138   -0.00645   -0.01848
 20 Pd   -0.04591    0.08005   -0.05158
 21 Pd   -0.01490    0.03950    0.05929
 22 Au   -0.00721    0.04776    0.00674
 23 Pd    0.00749    0.07630    0.03623
 24 Au    0.03273    0.02737    0.06541
 25 Pd   -0.02323   -0.03186    0.00077
 26 Pd   -0.05809   -0.01326    0.08047
 27 Pd    0.01266    0.02998   -0.02451
 28 Pd    0.00096    0.02146    0.05458
 29 Pd    0.00993   -0.01956   -0.01714
 30 Pd    0.02921    0.00918    0.04387
 31 Au   -0.02414   -0.01745    0.13624
 32 Pd    0.01354   -0.00762    0.01011
 33 Pd   -0.01081    0.01228   -0.04593
 34 Pd   -0.00304   -0.02578    0.00835
 35 Pd    0.00338    0.00815   -0.01165
 36 Pd    0.04227   -0.03909   -0.02453
 37 Pd    0.03780   -0.05191    0.01780
 38 Pd    0.01299   -0.01536    0.06344
 39 Au   -0.01162   -0.02816   -0.01031
 40 Pd   -0.03607    0.03165   -0.02481
 41 Au    0.01702    0.02283    0.07077
 42 Pd    0.03139    0.00725   -0.05737
 43 Pd   -0.07668    0.00942    0.06025
 44 Pd   -0.00577   -0.00489    0.02537
 45 Pd   -0.01525    0.02865    0.02638
 46 Au    0.00176   -0.00584    0.10822
 47 Pd   -0.00417    0.03150    0.05053
 48 Pd   -0.00135   -0.00438   -0.06224
 49 Pd    0.00178    0.01022   -0.02613
 50 Pd    0.00864   -0.00642   -0.00798
 51 Au    0.01914    0.01619   -0.10163
 52 Au    0.01130    0.00316   -0.07932
 53 Pd    0.00378    0.04114   -0.06541
 54 Pd    0.06587    0.02005   -0.07026
 55 Pd   -0.00101   -0.01358    0.06300
 56 Pd   -0.01661   -0.06723    0.05503
 57 Pd   -0.00802    0.01898   -0.05391
 58 Pd    0.01623    0.00383   -0.02969
 59 Pd    0.02669   -0.04795   -0.06943
 60 Pd    0.01634   -0.02151    0.05401
 61 Pd    0.01667   -0.00291    0.02080
 62 Pd   -0.03239    0.01130    0.05883
 63 Pd   -0.00932   -0.01514    0.03210

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.672492    0.002215    9.963315    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.113418    2.487119    9.875788    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.553579   -0.027199    9.875986    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.986049    2.476287   10.017779    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371057    3.297847   12.316946    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951379    0.816084   12.319124    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547655    3.289972   12.321442    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.130497    0.842704   12.313473    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532851    1.649790   14.647631    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.936962    4.088559   14.630185    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.367722    1.641396   14.662083    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792403    4.088347   14.620445    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.195915    4.903573   16.955906    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.807296    2.461282   16.962659    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.362945    4.878657   16.963553    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.946398    2.469195   16.974448    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.555232    4.915510   10.010300    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.975529    7.355746    9.961271    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.382949    4.919080   10.007994    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.805266    7.336691    9.987498    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.239907    8.172768   12.328873    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.817478    5.706520   12.312615    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.395668    8.181003   12.299814    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952953    5.702640   12.306068    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.369057    6.538420   14.653522    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.814282    9.015660   14.668845    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224578    6.562826   14.630155    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.627956    9.003267   14.632500    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.372345   -0.010994   16.964385    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.651458    7.392656   16.935426    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.561476    0.024544   16.946555    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.806117    7.376629   17.075810    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380228    0.008035    9.988111    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.791512    2.481114    9.983279    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.890763    0.019269    9.968594    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.258713    2.463930   10.008619    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702516    3.296521   12.316251    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.285620    0.855549   12.332269    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212672    3.296380   12.303156    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.791770    0.834518   12.298274    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.220449    1.625782   14.642862    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.632802    4.096875   14.642443    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702158    1.637203   14.654803    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.133106    4.091398   14.631336    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.560388    4.906022   16.944328    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.133456    2.443391   16.936599    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.719985    4.922062   17.061514    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.272752    2.436150   16.969519    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.219640    4.911545   10.009775    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624032    7.352267   10.001950    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.675266    4.916864   10.018779    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.110273    7.365253    9.884453    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.531432    8.169843   12.320026    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.105735    5.714028   12.329515    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.030515    8.175713   12.324584    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632823    5.736061   12.309281    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.058766    6.560456   14.621910    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.465805    8.997921   14.658356    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.517434    6.537119   14.644945    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956590    9.030218   14.662538    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.698574    0.022380   16.950340    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.923869    7.377544   16.958129    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.855355    0.002164   16.952570    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.129375    7.383937   16.945098    ( 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 19:04:20  -186.254716  -2.56
iter:   2 19:06:48  -187.198844  -2.60  -2.37
iter:   3 19:09:14  -186.575523  -2.89  -2.24
iter:   4 19:11:43  -185.565873  -3.70  -2.32
iter:   5 19:14:11  -185.557925  -4.54  -3.09
iter:   6 19:16:39  -185.556040c -4.49  -3.17
iter:   7 19:19:04  -185.550807c -4.94  -3.24
iter:   8 19:21:33  -185.549162c -5.01  -3.40
iter:   9 19:24:01  -185.549237c -5.62  -3.54
iter:  10 19:26:28  -185.551004c -5.70  -3.57
iter:  11 19:28:55  -185.548825c -5.69  -3.48
iter:  12 19:31:10  -185.548343c -5.90  -3.66
iter:  13 19:33:15  -185.547956c -6.09  -3.86
iter:  14 19:35:21  -185.547895c -6.53  -3.88
iter:  15 19:37:27  -185.547883c -6.74  -3.97
iter:  16 19:39:31  -185.547916c -6.64  -4.01c
iter:  17 19:42:10  -185.547639c -6.68  -3.91
iter:  18 19:45:07  -185.547593c -6.71  -4.14c
iter:  19 19:48:03  -185.547547c -7.06  -4.26c
iter:  20 19:50:59  -185.547537c -7.08  -4.33c
iter:  21 19:53:43  -185.547563c -7.14  -4.41c
iter:  22 19:56:10  -185.547553c -7.42c -4.49c

Converged after 22 iterations.

Dipole moment: (-35.396660, -3.351589, 0.019608) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -331.863139
Potential:      +52.125224
External:        +0.000000
XC:            +100.771691
Entropy (-ST):   -3.654294
Local:           -4.754181
--------------------------
Free energy:   -187.374700
Extrapolated:  -185.547553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46396    1.39413
  0   481     -0.44911    1.32966
  0   482     -0.44127    1.29429
  0   483     -0.42286    1.20809

  1   480     -0.41359    1.16337
  1   481     -0.38521    1.02296
  1   482     -0.37389    0.96635
  1   483     -0.37097    0.95176


Fermi level: -0.38062

No gap

Forces in eV/Ang:
  0 Pd    0.00930   -0.01133   -0.01467
  1 Au   -0.00770    0.01322   -0.07641
  2 Au    0.01849   -0.00419   -0.06079
  3 Pd   -0.01176   -0.01830   -0.00799
  4 Pd   -0.02184   -0.01526   -0.00302
  5 Pd    0.01235   -0.03170   -0.04381
  6 Pd   -0.03004    0.04217   -0.00834
  7 Au   -0.03034   -0.04326   -0.00403
  8 Pd   -0.02634   -0.02068   -0.05460
  9 Pd   -0.01724    0.00215   -0.01844
 10 Au   -0.03918    0.00270    0.02063
 11 Pd    0.01006    0.00662    0.03758
 12 Pd   -0.00599    0.01913    0.02977
 13 Pd   -0.00749   -0.00308    0.01553
 14 Pd    0.02007    0.01539    0.01223
 15 Pd    0.02419   -0.01226    0.02275
 16 Pd   -0.01738    0.00136   -0.01268
 17 Pd    0.01651    0.02460   -0.00781
 18 Pd   -0.00622   -0.00030    0.01047
 19 Pd   -0.01187    0.02293   -0.00276
 20 Pd    0.01694    0.01909   -0.02314
 21 Pd   -0.02085    0.04921    0.02399
 22 Au   -0.02100    0.01193   -0.02092
 23 Pd    0.02760    0.00638    0.02629
 24 Au    0.00823   -0.01761    0.04198
 25 Pd    0.00431    0.03854   -0.00835
 26 Pd   -0.01938    0.03322    0.03340
 27 Pd    0.00775   -0.02898   -0.04826
 28 Pd    0.01331    0.01919    0.02990
 29 Pd   -0.02140   -0.01711    0.00854
 30 Pd   -0.01064   -0.02110    0.02670
 31 Au   -0.00171    0.00446    0.05851
 32 Pd   -0.01408   -0.00253   -0.01759
 33 Pd   -0.00351   -0.02184    0.00675
 34 Pd   -0.00750   -0.00112    0.01164
 35 Pd    0.01557   -0.01148   -0.00042
 36 Pd    0.00159   -0.02910   -0.00712
 37 Pd    0.00004   -0.03895   -0.00985
 38 Pd    0.04078   -0.02528    0.04169
 39 Au    0.02242    0.01353   -0.04209
 40 Pd    0.04297    0.01634    0.01585
 41 Au   -0.02488   -0.04214   -0.00657
 42 Pd    0.01567   -0.04922   -0.05452
 43 Pd    0.01497    0.02107   -0.00441
 44 Pd   -0.01254    0.00963    0.02059
 45 Pd   -0.01451    0.00778    0.03601
 46 Au   -0.00936   -0.00056    0.07745
 47 Pd    0.00025    0.00695    0.02026
 48 Pd   -0.00121   -0.00089   -0.01969
 49 Pd    0.01242    0.02761   -0.01171
 50 Pd    0.02833   -0.00809   -0.03157
 51 Au    0.00587    0.00691   -0.05448
 52 Au    0.03423    0.02515   -0.04700
 53 Pd    0.01468    0.01510   -0.02131
 54 Pd   -0.01572   -0.02764   -0.02971
 55 Pd   -0.03093    0.02619    0.06406
 56 Pd   -0.00236    0.02410    0.01102
 57 Pd    0.02150   -0.03804   -0.02233
 58 Pd    0.00810    0.01813   -0.03305
 59 Pd   -0.03555    0.01002   -0.00964
 60 Pd    0.00062   -0.01786    0.01650
 61 Pd    0.01440    0.00791    0.02015
 62 Pd    0.00629   -0.00198   -0.00766
 63 Pd   -0.00004   -0.00644    0.00554

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.673518    0.002857    9.958259    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.113069    2.488059    9.851310    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.552913   -0.028187    9.853984    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.986034    2.475052   10.020198    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368821    3.295732   12.319261    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.949616    0.811613   12.311665    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541470    3.291905   12.315970    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.130531    0.840387   12.300124    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530303    1.648578   14.641886    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.933923    4.087320   14.628541    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.363203    1.640687   14.666706    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792818    4.087577   14.623683    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.194024    4.905318   16.958627    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.807560    2.460545   16.966670    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.363790    4.876800   16.966620    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.948338    2.468970   16.982400    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.553676    4.916851   10.010069    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.977896    7.357001    9.955390    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.384032    4.920286   10.008670    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.805899    7.335393    9.985279    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.240579    8.177502   12.323354    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.816321    5.711220   12.317162    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.395416    8.182125   12.297505    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.956255    5.704496   12.308866    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.371584    6.538857   14.664098    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.814883    9.015790   14.674099    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.219444    6.567246   14.638920    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.629186    9.002172   14.627265    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.373405   -0.008868   16.971075    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.651451    7.391710   16.933803    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.563967    0.025081   16.950611    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.804965    7.377021   17.099367    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380186    0.007633    9.985009    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.790483    2.482373    9.980460    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.892134    0.019293    9.967257    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.258044    2.463859   10.009230    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705616    3.293340   12.312915    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.286663    0.852563   12.332766    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.216549    3.294744   12.307638    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.793575    0.835631   12.293106    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.222885    1.627036   14.644497    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633960    4.094338   14.649655    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704114    1.633821   14.650778    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.130312    4.093846   14.635633    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.560814    4.905832   16.946780    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.132165    2.444577   16.939650    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.720076    4.921848   17.083638    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.272156    2.436754   16.975230    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.219965    4.910734   10.006477    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624827    7.353080    9.999595    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.675560    4.916493   10.017326    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.111446    7.366658    9.864139    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.532964    8.170372   12.309143    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.105607    5.717193   12.323800    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.032285    8.171823   12.316951    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.629555    5.737917   12.317411    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.058241    6.558466   14.626102    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.466810    8.995046   14.655099    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.517427    6.537637   14.641337    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.954569    9.030079   14.661539    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.699155    0.021369   16.954380    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.923277    7.378769   16.961699    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.853406    0.002891   16.954729    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.129637    7.383416   16.946839    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:59:46  -186.111214  -2.92
iter:   2 20:02:12  -190.039655  -2.57  -2.44
iter:   3 20:04:40  -185.747668  -2.90  -2.02
iter:   4 20:07:07  -185.569643  -3.81  -2.76
iter:   5 20:09:34  -185.565596c -4.52  -3.21
iter:   6 20:12:02  -185.562429c -4.96  -3.30
iter:   7 20:14:31  -185.560146c -5.06  -3.41
iter:   8 20:17:19  -185.559126c -5.42  -3.56
iter:   9 20:19:41  -185.559136c -6.11  -3.71
iter:  10 20:22:05  -185.558635c -6.09  -3.73
iter:  11 20:24:28  -185.558635c -5.88  -3.83
iter:  12 20:26:44  -185.558286c -6.50  -4.09c
iter:  13 20:28:44  -185.558276c -6.77  -4.16c
iter:  14 20:30:46  -185.558176c -6.58  -4.25c
iter:  15 20:32:49  -185.558054c -7.02  -4.43c
iter:  16 20:34:47  -185.558040c -7.11  -4.31c
iter:  17 20:37:18  -185.558018c -7.50c -4.50c

Converged after 17 iterations.

Dipole moment: (-35.910767, -3.669692, 0.017427) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -336.064308
Potential:      +55.575037
External:        +0.000000
XC:            +101.515066
Entropy (-ST):   -3.648937
Local:           -4.759345
--------------------------
Free energy:   -187.382487
Extrapolated:  -185.558018

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46667    1.39084
  0   481     -0.45263    1.32977
  0   482     -0.44450    1.29309
  0   483     -0.42625    1.20763

  1   480     -0.41635    1.15979
  1   481     -0.38861    1.02249
  1   482     -0.37765    0.96770
  1   483     -0.37457    0.95234


Fermi level: -0.38411

No gap

Forces in eV/Ang:
  0 Pd    0.00405   -0.01482   -0.01472
  1 Au   -0.00496    0.00906   -0.01428
  2 Au    0.02228    0.00227   -0.01621
  3 Pd   -0.01941   -0.00748   -0.02484
  4 Pd   -0.00679   -0.00563   -0.00488
  5 Pd    0.03147   -0.00553   -0.00886
  6 Pd   -0.00941    0.03458    0.01600
  7 Au   -0.01665   -0.02641    0.02291
  8 Pd   -0.02384   -0.01398   -0.02691
  9 Pd   -0.01415    0.00634    0.00440
 10 Au   -0.00532   -0.01325   -0.01503
 11 Pd    0.00223    0.00255    0.02309
 12 Pd    0.00635    0.01259    0.03914
 13 Pd   -0.00586   -0.00062    0.00597
 14 Pd    0.00955    0.02226    0.01375
 15 Pd    0.00039   -0.01137   -0.01747
 16 Pd   -0.00134    0.00201   -0.01135
 17 Pd    0.00995    0.01249    0.00448
 18 Pd   -0.01445   -0.01160    0.02797
 19 Pd   -0.01006    0.03038    0.00628
 20 Pd    0.00953   -0.01026    0.00146
 21 Pd   -0.00750    0.01453    0.01090
 22 Au   -0.01277   -0.00355    0.01573
 23 Pd    0.01523   -0.00634    0.01493
 24 Au   -0.01082   -0.00231    0.00865
 25 Pd   -0.00164    0.03860   -0.03250
 26 Pd    0.00829    0.01688   -0.00081
 27 Pd    0.01206   -0.02523   -0.01948
 28 Pd    0.01115   -0.00263   -0.00563
 29 Pd   -0.02211   -0.00236    0.02295
 30 Pd   -0.02063   -0.02203   -0.00155
 31 Au    0.00117    0.01568    0.00541
 32 Pd   -0.01302   -0.00267   -0.02184
 33 Pd    0.00510   -0.02130    0.02735
 34 Pd   -0.01340    0.00672   -0.00319
 35 Pd    0.01999   -0.01202    0.00289
 36 Pd   -0.01344    0.00001    0.01176
 37 Pd   -0.00567   -0.02577   -0.01589
 38 Pd    0.01624    0.00236    0.01832
 39 Au   -0.00450    0.01118    0.01511
 40 Pd    0.01325   -0.00588    0.01542
 41 Au   -0.01088   -0.01376   -0.01660
 42 Pd    0.01558   -0.04025   -0.02637
 43 Pd    0.02133    0.01569   -0.02214
 44 Pd   -0.01392    0.01389    0.00614
 45 Pd   -0.00343   -0.00642    0.01183
 46 Au   -0.01388   -0.00007    0.01569
 47 Pd    0.01269   -0.00252    0.00220
 48 Pd    0.00008    0.00475    0.02805
 49 Pd    0.01274    0.01113    0.00010
 50 Pd    0.01939    0.00246   -0.01205
 51 Au    0.00446    0.00057   -0.00738
 52 Au    0.01431    0.01076   -0.01111
 53 Pd    0.00543    0.00735    0.01099
 54 Pd   -0.00769   -0.01625    0.00089
 55 Pd   -0.02017    0.00616    0.02785
 56 Pd   -0.00018    0.02433   -0.00337
 57 Pd    0.01101   -0.01464   -0.01933
 58 Pd    0.01427    0.02325   -0.02090
 59 Pd   -0.02926    0.00039    0.00165
 60 Pd   -0.00675   -0.00779   -0.00233
 61 Pd    0.01201    0.00533    0.01443
 62 Pd    0.01904   -0.00791   -0.02239
 63 Pd   -0.00122   -0.00409   -0.00700

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.674471    0.001584    9.955897    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.112697    2.488572    9.846390    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.554660   -0.027676    9.849139    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983667    2.474048   10.017921    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.367956    3.294648   12.319283    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952564    0.810529   12.309514    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539278    3.295378   12.316421    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.129289    0.837435   12.298938    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527609    1.647009   14.638335    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.932041    4.087692   14.629113    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.362274    1.638844   14.665452    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792938    4.087584   14.626636    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.194627    4.906974   16.963246    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.806971    2.460291   16.967939    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.364852    4.878980   16.968616    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.948519    2.467718   16.981622    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.553346    4.917421   10.008843    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.979114    7.358425    9.954948    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.382674    4.919191   10.011880    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.805051    7.338511    9.985650    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.241212    8.177339   12.322322    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.815315    5.713446   12.319081    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.394132    8.181717   12.299385    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958441    5.704411   12.310832    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.370957    6.539351   14.666838    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.814562    9.019291   14.671714    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.219302    6.569668   14.640545    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.630821    8.999665   14.624710    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.374772   -0.008880   16.971346    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.649108    7.391306   16.936027    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.562179    0.022803   16.950930    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.804693    7.378843   17.103380    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378935    0.007149    9.982090    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.790957    2.480443    9.983011    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.890796    0.019882    9.966656    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.260135    2.462601   10.009682    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.704857    3.292886   12.313467    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.286132    0.849237   12.330999    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.218595    3.294862   12.310061    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.793194    0.836785   12.294639    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224143    1.626407   14.646350    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633709    4.092905   14.649849    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.705988    1.629366   14.647765    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.131578    4.095938   14.634399    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.559347    4.907290   16.947742    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131577    2.444139   16.941186    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.718428    4.921677   17.088239    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273628    2.436711   16.976260    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.220037    4.911112   10.009262    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626393    7.354197    9.999224    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.677573    4.916864   10.016003    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.112299    7.367056    9.860533    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.534293    8.171483   12.305799    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.106050    5.718859   12.323807    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.032500    8.169572   12.315488    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.626988    5.738569   12.321446    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.058073    6.560138   14.626773    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.467971    8.993558   14.652195    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.519177    6.540269   14.638551    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.951385    9.029680   14.661473    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.698543    0.020313   16.954760    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.924622    7.379498   16.963776    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.855104    0.002183   16.952755    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.129479    7.382803   16.946409    ( 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 20:41:26  -185.598004  -3.62
iter:   2 20:44:18  -185.590730  -3.97  -3.03
iter:   3 20:47:09  -185.616059c -4.40  -3.15
iter:   4 20:49:58  -185.564077c -4.81  -2.91
iter:   5 20:52:24  -185.562986c -5.67  -3.58
iter:   6 20:54:48  -185.562601c -5.77  -3.73
iter:   7 20:57:19  -185.562380c -5.87  -3.85
iter:   8 20:59:54  -185.562256c -6.24  -4.00c
iter:   9 21:02:25  -185.562264c -6.67  -4.10c
iter:  10 21:04:55  -185.562535c -6.56  -4.09c
iter:  11 21:07:28  -185.562116c -6.70  -4.00c
iter:  12 21:10:00  -185.562057c -6.98  -4.30c
iter:  13 21:12:30  -185.562065c -7.34  -4.40c
iter:  14 21:15:02  -185.562044c -7.61c -4.45c

Converged after 14 iterations.

Dipole moment: (-35.895598, -3.539461, 0.017676) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -337.155933
Potential:      +56.504727
External:        +0.000000
XC:            +101.671207
Entropy (-ST):   -3.647354
Local:           -4.758368
--------------------------
Free energy:   -187.385721
Extrapolated:  -185.562044

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46683    1.39121
  0   481     -0.45283    1.33038
  0   482     -0.44431    1.29193
  0   483     -0.42623    1.20719

  1   480     -0.41575    1.15657
  1   481     -0.38854    1.02182
  1   482     -0.37790    0.96864
  1   483     -0.37468    0.95256


Fermi level: -0.38418

No gap

Forces in eV/Ang:
  0 Pd    0.01406   -0.00231   -0.00626
  1 Au   -0.00071    0.00055    0.01794
  2 Au    0.00366    0.00787    0.00789
  3 Pd   -0.01424    0.00254   -0.00574
  4 Pd   -0.00458    0.00716    0.00046
  5 Pd   -0.01230    0.00852   -0.01408
  6 Pd   -0.00244   -0.00968   -0.00505
  7 Au    0.01440    0.00994   -0.01717
  8 Pd    0.00466    0.00439   -0.00436
  9 Pd    0.00756   -0.00682    0.02020
 10 Au   -0.00792    0.00999    0.01150
 11 Pd   -0.00481    0.00515    0.01776
 12 Pd   -0.00089    0.00269    0.00695
 13 Pd   -0.01080   -0.00139   -0.00912
 14 Pd    0.00088    0.00098   -0.00214
 15 Pd   -0.00516   -0.00701   -0.03196
 16 Pd    0.00025    0.00050   -0.00027
 17 Pd    0.00731   -0.00678    0.00430
 18 Pd    0.00735   -0.00727    0.01989
 19 Pd    0.00083    0.00461    0.00807
 20 Pd    0.00076   -0.00217   -0.00627
 21 Pd   -0.00366   -0.00774    0.00965
 22 Au    0.00350   -0.01104    0.00404
 23 Pd    0.00216   -0.01002   -0.00220
 24 Au    0.00963   -0.00883    0.01117
 25 Pd    0.00837   -0.00135   -0.00846
 26 Pd   -0.00592   -0.00425    0.01315
 27 Pd   -0.00300   -0.00547    0.01009
 28 Pd   -0.00061    0.00048   -0.01665
 29 Pd   -0.00646    0.00799    0.00792
 30 Pd    0.00008   -0.00022   -0.01607
 31 Au    0.00097    0.00802   -0.01802
 32 Pd    0.00092   -0.00006   -0.00505
 33 Pd    0.00753    0.00602    0.02361
 34 Pd   -0.01330    0.01030   -0.00395
 35 Pd    0.00791    0.00797    0.00523
 36 Pd    0.00001   -0.00060   -0.00054
 37 Pd   -0.00556    0.00619   -0.01461
 38 Pd   -0.00382    0.00177    0.00405
 39 Au    0.00347    0.00042   -0.00319
 40 Pd    0.00400    0.01103    0.01127
 41 Au   -0.00255   -0.00271    0.01329
 42 Pd   -0.00147    0.00781   -0.00087
 43 Pd    0.00033    0.00173    0.00607
 44 Pd   -0.01428   -0.00261   -0.00874
 45 Pd    0.00726    0.00320   -0.01107
 46 Au    0.00234   -0.00369   -0.01746
 47 Pd    0.01007    0.00069   -0.01243
 48 Pd   -0.00485    0.00009    0.02810
 49 Pd    0.00128   -0.00861    0.00449
 50 Pd    0.00156    0.00218    0.00740
 51 Au    0.00248   -0.00432    0.00664
 52 Au   -0.00744   -0.00181   -0.01426
 53 Pd   -0.00423    0.00094   -0.00050
 54 Pd    0.00284   -0.00439   -0.01217
 55 Pd    0.00129   -0.00445   -0.00630
 56 Pd    0.00133   -0.00195    0.01315
 57 Pd   -0.00154   -0.00826    0.00212
 58 Pd    0.00019    0.00254    0.00417
 59 Pd   -0.00796   -0.00276    0.00595
 60 Pd    0.00049    0.00233   -0.00444
 61 Pd    0.00223   -0.00267    0.00849
 62 Pd   -0.00102    0.00018   -0.01105
 63 Pd   -0.00487   -0.00591   -0.01505

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    57.454    57.454   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    262.308   262.308   1.2% |
Hamiltonian:                                30.846     0.137   0.0% |
 Atomic:                                     5.936     3.930   0.0% |
  XC Correction:                             2.006     2.006   0.0% |
 Calculate atomic Hamiltonians:             18.866    18.866   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.084     0.084   0.0% |
 XC 3D grid:                                 5.817     5.817   0.0% |
LCAO initialization:                       263.008     0.394   0.0% |
 LCAO eigensolver:                          10.786     0.009   0.0% |
  Calculate projections:                     0.200     0.200   0.0% |
  DenseAtomicCorrection:                     0.143     0.143   0.0% |
  Distribute overlap matrix:                 0.032     0.032   0.0% |
  Orbital Layouts:                           2.409     2.409   0.0% |
  Potential matrix:                          7.886     7.886   0.0% |
  Sum over cells:                            0.105     0.105   0.0% |
 LCAO to grid:                             249.581   249.581   1.2% |
 Set positions (LCAO WFS):                   2.247     0.508   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.272     1.272   0.0% |
  ST tci:                                    0.374     0.374   0.0% |
  mktci:                                     0.089     0.089   0.0% |
PWDescriptor:                                0.659     0.659   0.0% |
Redistribute:                                0.109     0.109   0.0% |
SCF-cycle:                               20697.100   960.801   4.5% |-|
 Davidson:                               17718.811  3515.300  16.4% |------|
  Apply H:                                1428.187  1393.773   6.5% |--|
   HMM T:                                   34.414    34.414   0.2% |
  Subspace diag:                          2834.842     0.046   0.0% |
   calc_h_matrix:                         1993.748   564.755   2.6% ||
    Apply H:                              1428.993  1392.418   6.5% |--|
     HMM T:                                 36.575    36.575   0.2% |
   diagonalize:                             48.905    48.905   0.2% |
   rotate_psi:                             792.143   792.143   3.7% ||
  calc. matrices:                         6282.880  3457.358  16.2% |-----|
   Apply H:                               2825.522  2757.515  12.9% |----|
    HMM T:                                  68.007    68.007   0.3% |
  diagonalize:                            2103.499  2103.499   9.8% |---|
  rotate_psi:                             1554.103  1554.103   7.3% |--|
 Density:                                 1271.487     0.009   0.0% |
  Atomic density matrices:                   4.244     4.244   0.0% |
  Mix:                                     504.099   504.099   2.4% ||
  Multipole moments:                         0.171     0.171   0.0% |
  Pseudo density:                          762.963   762.955   3.6% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              677.990     2.962   0.0% |
  Atomic:                                  141.969    97.871   0.5% |
   XC Correction:                           44.097    44.097   0.2% |
  Calculate atomic Hamiltonians:           403.664   403.664   1.9% ||
  Communicate:                               0.099     0.099   0.0% |
  Poisson:                                   1.611     1.611   0.0% |
  XC 3D grid:                              127.686   127.686   0.6% |
 Orthonormalize:                            68.012     0.004   0.0% |
  calc_s_matrix:                            12.265    12.265   0.1% |
  inverse-cholesky:                          0.843     0.843   0.0% |
  projections:                              37.350    37.350   0.2% |
  rotate_psi_s:                             17.550    17.550   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      87.905    87.905   0.4% |
-------------------------------------------------------------------
Total:                                             21399.391 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 21:15:43 2023
