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

User:   lacmarco@node064.cluster
Date:   Mon Mar 27 11:36:23 2023
Arch:   x86_64
Pid:    62657
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: -13577760.494947

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.60 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:42:49  -235.703660
iter:   2 11:45:00  -219.912864  -1.30  -1.20
iter:   3 11:47:20  -228.467313  -1.38  -1.26
iter:   4 11:49:39  -210.353226  -1.14  -1.26
iter:   5 11:51:58  -197.669432  -0.76  -1.37
iter:   6 11:54:17  -189.775166  -1.82  -1.71
iter:   7 11:56:37  -184.700530  -1.95  -1.79
iter:   8 11:58:57  -183.471476  -2.37  -1.85
iter:   9 12:01:17  -183.960211  -2.21  -1.93
iter:  10 12:03:36  -182.231532  -2.46  -2.01
iter:  11 12:05:55  -181.987185  -3.12  -2.11
iter:  12 12:08:15  -181.814255c -2.99  -2.16
iter:  13 12:10:35  -181.663532c -3.00  -2.25
iter:  14 12:12:58  -181.628304c -3.24  -2.33
iter:  15 12:15:22  -181.709111c -3.52  -2.43
iter:  16 12:17:44  -181.551670c -3.58  -2.44
iter:  17 12:20:04  -181.522281c -3.69  -2.57
iter:  18 12:22:22  -181.488675c -3.93  -2.70
iter:  19 12:24:37  -181.479341c -4.39  -2.84
iter:  20 12:26:47  -181.473369c -4.49  -2.95
iter:  21 12:28:59  -181.474785c -4.52  -3.02
iter:  22 12:31:12  -181.467746c -4.79  -3.07
iter:  23 12:33:19  -181.462294c -4.98  -3.16
iter:  24 12:35:30  -181.460422c -5.23  -3.32
iter:  25 12:37:45  -181.461584c -5.27  -3.38
iter:  26 12:39:56  -181.459930c -5.63  -3.47
iter:  27 12:42:13  -181.460491c -5.88  -3.51
iter:  28 12:44:23  -181.459904c -6.16  -3.52
iter:  29 12:46:32  -181.460241c -6.23  -3.55
iter:  30 12:48:41  -181.459863c -6.12  -3.59
iter:  31 12:50:48  -181.460821c -5.95  -3.63
iter:  32 12:53:03  -181.460204c -6.31  -3.70
iter:  33 12:55:13  -181.460589c -6.57  -3.73
iter:  34 12:57:15  -181.460445c -6.58  -3.79
iter:  35 12:59:27  -181.460712c -6.59  -3.83
iter:  36 13:01:35  -181.460427c -6.71  -3.94
iter:  37 13:03:40  -181.460567c -6.82  -4.03c
iter:  38 13:05:48  -181.460277c -6.83  -4.12c
iter:  39 13:07:45  -181.460469c -6.96  -4.08c
iter:  40 13:09:39  -181.460294c -7.26  -4.20c
iter:  41 13:11:38  -181.460337c -7.36  -4.27c
iter:  42 13:13:38  -181.460185c -7.62c -4.33c

Converged after 42 iterations.

Dipole moment: (-30.981580, -0.067684, 0.061885) |e|*Ang

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

Kinetic:       -311.793582
Potential:      +43.479528
External:        +0.000000
XC:             +93.035082
Entropy (-ST):   -3.515463
Local:           -4.423482
--------------------------
Free energy:   -183.217916
Extrapolated:  -181.460185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49877    1.43918
  0   470     -0.48923    1.39992
  0   471     -0.46171    1.27841
  0   472     -0.45866    1.26429

  1   469     -0.43504    1.15142
  1   470     -0.41943    1.07438
  1   471     -0.40765    1.01566
  1   472     -0.39406    0.94776


Fermi level: -0.40452

No gap

Forces in eV/Ang:
  0 Pd   -0.13407    0.10689   -0.06587
  1 Au   -0.00066   -0.04179   -0.43117
  2 Pd    0.16870    0.00015    0.03983
  3 Pd    0.07254   -0.10871    0.05572
  4 Pd    0.00064   -0.12153    0.25067
  5 Pd    0.02104   -0.01870    0.07892
  6 Pd    0.18237   -0.09527    0.13171
  7 Pd    0.16269    0.00486    0.09278
  8 Pd    0.32239    0.11995   -0.41533
  9 Pd    0.17958    0.08645    0.13997
 10 Pd    0.02671    0.19618   -0.19824
 11 Pd   -0.30273    0.07371    0.15519
 12 Pd   -0.03744    0.03417   -0.12456
 13 Pd    0.08560    0.04859   -0.23279
 14 Pd    0.09954    0.19157   -0.19720
 15 Pd    0.02754    0.06319   -0.06462
 16 Pd   -0.26002    0.07731   -0.09282
 17 Au   -0.11401   -0.19438   -0.47326
 18 Au    0.22427    0.10361   -0.61918
 19 Pd    0.27828    0.07172    0.17406
 20 Pd    0.19032   -0.21019    0.39707
 21 Au   -0.15997    0.11815    0.18102
 22 Pd   -0.05548   -0.10876    0.26091
 23 Pd   -0.00087   -0.27487    0.27135
 24 Pd    0.14655   -0.30998   -0.22586
 25 Pd   -0.29427    0.06675   -0.01497
 26 Pd   -0.13065    0.02977   -0.38370
 27 Au    0.09927    0.21971    0.46060
 28 Pd   -0.24626   -0.15467    0.09164
 29 Au    0.11849   -0.17714    0.52022
 30 Pd    0.02001   -0.17499   -0.24772
 31 Pd   -0.01020    0.01785    0.11554
 32 Pd    0.04966   -0.12174    0.09761
 33 Pd   -0.02972    0.00773    0.10238
 34 Pd   -0.13641    0.00151    0.10712
 35 Pd   -0.12440   -0.05391   -0.10868
 36 Pd   -0.19045    0.07175   -0.08086
 37 Pd   -0.04900   -0.05745   -0.14615
 38 Pd    0.01532   -0.00732    0.04437
 39 Pd   -0.28491   -0.08036   -0.10468
 40 Au   -0.31068    0.01063    0.01336
 41 Au   -0.08106   -0.07445   -0.46455
 42 Pd    0.39586    0.01403   -0.06497
 43 Pd    0.08826   -0.02912   -0.19452
 44 Au    0.16507    0.42867    0.66214
 45 Pd   -0.02353   -0.05559    0.21422
 46 Pd   -0.31523    0.07875    0.18866
 47 Pd    0.20273   -0.13089    0.06630
 48 Pd    0.10892    0.03014    0.05847
 49 Pd   -0.15892    0.09062   -0.03321
 50 Pd    0.00283    0.09900   -0.00688
 51 Pd   -0.07117    0.16783    0.00436
 52 Au    0.13139   -0.02287   -0.20194
 53 Pd   -0.08830    0.23339   -0.11752
 54 Pd   -0.21742    0.03257   -0.23749
 55 Au   -0.16693    0.14627   -0.04545
 56 Pd    0.20914    0.23730   -0.35412
 57 Pd    0.39764   -0.06313   -0.00200
 58 Pd   -0.22802   -0.19745   -0.08209
 59 Au   -0.30990   -0.34240    0.64815
 60 Pd    0.05043   -0.04032   -0.20752
 61 Pd    0.03488    0.11168    0.00667
 62 Au    0.24354   -0.12447    0.60530

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688865    0.010689    9.993413    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.120970    2.453193    9.956883    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.556671    0.000015   10.003983    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.965819    2.446501   10.005572    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377393    3.264343   12.341900    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960669    0.817254   12.324725    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.558037    3.266969   12.330004    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.137305    0.819610   12.326111    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.572040    1.650243   14.592132    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.976523    4.104265   14.647663    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.380001    1.657866   14.613841    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.765821    4.102991   14.649185    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.211114    4.918161   16.938042    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.804654    2.462231   16.927219    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.968519    2.476529   16.930778    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.542555    4.921063    9.993538    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.932563    7.379847    9.990718    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.365929    4.895306    9.952674    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.818521    7.382477    9.938082    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.242686    8.198412   12.334239    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.815126    5.712849   12.356540    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.361332    8.203056   12.334934    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.953017    5.722992   12.342923    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377242    6.525505   14.660800    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.810749    8.979366   14.611079    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.185431    6.559667   14.632168    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.620558    9.013341   14.595295    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.387256    0.021971   16.996558    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.608996    7.356649   16.959662    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.551649   -0.017714   17.002519    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.798095    7.354617   16.925725    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.376309    0.001785   10.011554    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.801060    2.445198   10.009761    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.861771    0.000773   10.010238    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.269866    2.457523   10.010712    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.689831    3.271105   12.305965    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.264462    0.826299   12.308746    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.209959    3.270751   12.302218    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.797626    0.818392   12.321270    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.186367    1.630212   14.623197    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.602555    4.096683   14.635001    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.694166    1.630803   14.587210    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.160622    4.097023   14.627168    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.548627    4.911833   16.931045    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.137543    2.500239   17.016712    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.699919    4.909185   16.971920    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.251984    2.465247   16.969364    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.235131    4.901655   10.006630    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.644515    7.375130   10.005847    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.686380    4.923806    9.996679    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121319    7.382016    9.999312    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.532684    8.208023   12.317269    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.134175    5.731581   12.296639    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.043557    8.214579   12.305081    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.611881    5.737125   12.293084    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.035694    6.567619   14.629120    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.492066    9.034094   14.598253    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.579565    6.546679   14.633465    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.935763    8.990619   14.625456    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.671282   -0.034240   17.015313    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.963608    7.368084   16.929745    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.868230    0.011168   16.951165    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.145390    7.359669   17.011028    ( 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 13:16:35  -192.422077  -1.38
iter:   2 13:18:33  -195.106829  -1.51  -1.81
iter:   3 13:20:33  -188.988082  -1.90  -1.79
iter:   4 13:22:35  -183.441542  -2.40  -1.91
iter:   5 13:24:36  -182.241409  -2.92  -2.21
iter:   6 13:26:34  -182.044011  -3.20  -2.45
iter:   7 13:28:32  -181.938274c -3.44  -2.55
iter:   8 13:30:33  -181.883809c -3.66  -2.68
iter:   9 13:32:59  -181.871700c -3.75  -2.84
iter:  10 13:35:03  -181.862661c -4.30  -2.93
iter:  11 13:37:06  -181.855514c -4.73  -3.03
iter:  12 13:39:09  -181.853968c -4.90  -3.10
iter:  13 13:41:15  -181.860703c -4.65  -3.17
iter:  14 13:43:20  -181.852908c -4.97  -3.17
iter:  15 13:45:24  -181.852153c -5.19  -3.29
iter:  16 13:47:28  -181.852875c -5.41  -3.38
iter:  17 13:49:30  -181.850441c -5.56  -3.43
iter:  18 13:51:33  -181.850313c -5.61  -3.59
iter:  19 13:53:37  -181.850412c -5.72  -3.66
iter:  20 13:55:40  -181.849724c -6.11  -3.66
iter:  21 13:57:42  -181.849451c -6.09  -3.75
iter:  22 13:59:47  -181.850428c -6.08  -3.84
iter:  23 14:01:47  -181.849413c -6.10  -3.78
iter:  24 14:03:48  -181.849507c -6.55  -4.00c
iter:  25 14:05:51  -181.849560c -6.93  -4.06c
iter:  26 14:07:58  -181.849509c -6.66  -4.08c
iter:  27 14:10:01  -181.849537c -6.82  -4.08c
iter:  28 14:12:05  -181.849836c -7.01  -4.24c
iter:  29 14:14:12  -181.849591c -7.27  -4.18c
iter:  30 14:16:16  -181.849671c -7.63c -4.37c

Converged after 30 iterations.

Dipole moment: (-28.761165, 0.022084, 0.051586) |e|*Ang

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

Kinetic:       -326.231641
Potential:      +55.295848
External:        +0.000000
XC:             +95.246727
Entropy (-ST):   -3.519905
Local:           -4.400654
--------------------------
Free energy:   -183.609624
Extrapolated:  -181.849671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50181    1.42418
  0   470     -0.49108    1.37921
  0   471     -0.47403    1.30398
  0   472     -0.46068    1.24220

  1   469     -0.44026    1.14404
  1   470     -0.42613    1.07422
  1   471     -0.41812    1.03432
  1   472     -0.39953    0.94146


Fermi level: -0.41125

No gap

Forces in eV/Ang:
  0 Pd   -0.03950    0.02265    0.02413
  1 Au    0.01121    0.01498   -0.19335
  2 Pd    0.06960    0.00918    0.06537
  3 Pd    0.02808   -0.06542    0.08377
  4 Pd    0.02025    0.01402   -0.00796
  5 Pd    0.07947    0.03016   -0.05995
  6 Pd    0.04866   -0.02674   -0.10724
  7 Pd    0.07921    0.00156   -0.13189
  8 Pd    0.03499   -0.01626    0.10695
  9 Pd    0.13506    0.04729    0.12292
 10 Pd   -0.00592   -0.03023    0.01079
 11 Pd   -0.14325    0.01160    0.14749
 12 Pd   -0.05325    0.02498   -0.04950
 13 Pd    0.02075    0.06452   -0.15537
 14 Pd    0.05547    0.06721   -0.18373
 15 Pd    0.00689   -0.02044   -0.02543
 16 Pd   -0.04171    0.01643    0.04256
 17 Au    0.03464    0.01292   -0.09946
 18 Au    0.00447   -0.02153   -0.12914
 19 Pd   -0.02708   -0.04457   -0.13257
 20 Pd   -0.07327   -0.00401   -0.04469
 21 Au    0.06186   -0.11972   -0.15310
 22 Pd    0.13640   -0.05014   -0.00345
 23 Pd    0.00106   -0.13687    0.14039
 24 Pd   -0.03433    0.03266    0.14162
 25 Pd   -0.05484   -0.02283   -0.01308
 26 Pd    0.04700    0.11073    0.10863
 27 Au    0.05684   -0.01450    0.07389
 28 Pd   -0.02129   -0.04723   -0.02109
 29 Au   -0.07013    0.05666    0.12679
 30 Pd   -0.02491   -0.07997   -0.12207
 31 Pd    0.01489    0.03642    0.06109
 32 Pd   -0.00972   -0.07313    0.08085
 33 Pd   -0.04263    0.01058    0.03509
 34 Pd   -0.03950   -0.01058    0.00379
 35 Pd    0.01590    0.05521   -0.11306
 36 Pd   -0.10869    0.02345   -0.06717
 37 Pd   -0.08408   -0.03774    0.00981
 38 Pd   -0.04443    0.04713   -0.05318
 39 Pd   -0.06634    0.03537   -0.06231
 40 Au   -0.03621   -0.00392   -0.02918
 41 Au    0.05977   -0.09722    0.25912
 42 Pd    0.04411    0.00331   -0.01633
 43 Pd    0.09916    0.04873   -0.09559
 44 Au   -0.04542   -0.09814    0.17402
 45 Pd   -0.02514    0.01165    0.00985
 46 Pd   -0.03149   -0.02456   -0.00490
 47 Pd   -0.01653   -0.03939    0.01570
 48 Pd    0.07336    0.03909    0.00350
 49 Pd   -0.03255    0.01897   -0.04425
 50 Pd   -0.02126    0.07487   -0.01376
 51 Pd   -0.07209    0.00419   -0.05120
 52 Au   -0.05886    0.02602   -0.00378
 53 Pd    0.04610    0.02639   -0.06014
 54 Pd   -0.00243    0.01929   -0.02086
 55 Au    0.07917    0.05741    0.04060
 56 Pd   -0.06175   -0.02036    0.06075
 57 Pd   -0.02213    0.01260    0.00892
 58 Pd    0.01123   -0.00627    0.06292
 59 Au    0.03244    0.06054    0.16305
 60 Pd    0.02644   -0.07480   -0.08470
 61 Pd   -0.04360    0.02559   -0.03677
 62 Au    0.01628    0.01210    0.17590

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682644    0.014671    9.995168    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.122200    2.454271    9.929549    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.566697    0.001032   10.011760    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969925    2.437768   10.015601    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379640    3.264212   12.344487    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969743    0.820328   12.319190    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.565938    3.262696   12.319974    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.148310    0.819850   12.312817    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.580367    1.650105   14.598207    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.993935    4.110687   14.663184    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379716    1.657238   14.612292    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.745801    4.105293   14.667633    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204711    4.921395   16.930848    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808131    2.470034   16.906827    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.976027    2.486607   16.907744    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.543698    4.919678    9.989834    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.924355    7.382732    9.994139    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.368181    4.894045    9.935136    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.822117    7.381531    9.915245    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.243543    8.194478   12.321994    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.809661    5.709498   12.357093    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.365957    8.191458   12.320517    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.967326    5.715947   12.346151    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377348    6.506575   14.680070    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.808982    8.978688   14.623607    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.175300    6.558067   14.630516    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.623945    9.025991   14.601994    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.394911    0.023407   17.011096    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.603237    7.349290   16.958599    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.545537   -0.013902   17.023729    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.795618    7.343359   16.908808    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377815    0.006057   10.019905    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.800673    2.435431   10.020047    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.856648    0.002048   10.015532    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.263613    2.456374   10.012612    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.689868    3.276461   12.291966    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.249815    0.829884   12.300204    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.199988    3.265785   12.301281    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.792928    0.823500   12.316006    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.175094    1.633010   14.614863    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.594256    4.096397   14.631961    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.699651    1.619028   14.609424    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.170973    4.097583   14.624465    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.560807    4.916816   16.917790    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.134807    2.495322   17.045104    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.696815    4.909703   16.975971    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.244144    2.463621   16.971432    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.236108    4.895490   10.009282    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.654129    7.379868   10.007043    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.680584    4.927156    9.991329    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.119009    7.391660    9.997697    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.523732    8.210807   12.311671    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.129488    5.734140   12.293428    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.047430    8.220724   12.296808    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.608605    5.739707   12.287493    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.042136    6.575988   14.632979    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.488134    9.035126   14.600069    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.582619    6.547199   14.634423    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.933850    8.987195   14.631274    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.670580   -0.032285   17.042299    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.967228    7.359259   16.917513    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.863894    0.015542   16.947193    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.150558    7.359285   17.038842    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:19:15  -184.182465  -2.11
iter:   2 14:21:46  -184.127253  -2.19  -2.16
iter:   3 14:24:10  -184.636269  -2.52  -2.19
iter:   4 14:26:24  -182.050037  -3.12  -2.11
iter:   5 14:28:33  -181.948501  -3.87  -2.76
iter:   6 14:30:42  -181.929638c -4.04  -2.96
iter:   7 14:32:58  -181.923337c -4.64  -3.05
iter:   8 14:35:47  -181.916558c -4.39  -3.15
iter:   9 14:37:57  -181.915449c -4.81  -3.31
iter:  10 14:40:06  -181.914851c -5.24  -3.38
iter:  11 14:42:11  -181.914547c -5.56  -3.41
iter:  12 14:44:20  -181.913516c -5.77  -3.46
iter:  13 14:46:30  -181.913039c -5.49  -3.55
iter:  14 14:48:36  -181.913289c -5.62  -3.67
iter:  15 14:50:43  -181.913249c -6.22  -3.78
iter:  16 14:52:50  -181.913025c -6.29  -3.83
iter:  17 14:54:58  -181.913828c -6.15  -3.86
iter:  18 14:57:06  -181.913043c -6.10  -3.82
iter:  19 14:59:19  -181.912787c -6.52  -4.05c
iter:  20 15:01:31  -181.912777c -6.86  -4.20c
iter:  21 15:03:38  -181.912734c -6.99  -4.26c
iter:  22 15:05:48  -181.912637c -7.07  -4.32c
iter:  23 15:07:57  -181.912788c -7.10  -4.35c
iter:  24 15:10:06  -181.912682c -7.39  -4.37c
iter:  25 15:12:14  -181.912684c -7.86c -4.52c

Converged after 25 iterations.

Dipole moment: (-29.134553, -0.865909, 0.048604) |e|*Ang

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

Kinetic:       -329.163490
Potential:      +57.638738
External:        +0.000000
XC:             +95.834041
Entropy (-ST):   -3.517994
Local:           -4.462975
--------------------------
Free energy:   -183.671681
Extrapolated:  -181.912684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50533    1.42006
  0   470     -0.49459    1.37490
  0   471     -0.48029    1.31185
  0   472     -0.46302    1.23193

  1   469     -0.44512    1.14568
  1   470     -0.43124    1.07717
  1   471     -0.42303    1.03626
  1   472     -0.40244    0.93342


Fermi level: -0.41577

No gap

Forces in eV/Ang:
  0 Pd   -0.00093    0.00213    0.01031
  1 Au   -0.00580    0.01659   -0.12656
  2 Pd    0.01209   -0.00738   -0.00618
  3 Pd    0.02009    0.00196    0.00795
  4 Pd    0.01352    0.05659   -0.03099
  5 Pd    0.02813    0.00017    0.03077
  6 Pd   -0.00597    0.01907   -0.05290
  7 Pd   -0.03161    0.01941   -0.01680
  8 Pd   -0.05612   -0.00431    0.08215
  9 Pd    0.00453    0.00829    0.00891
 10 Pd   -0.00554   -0.07811   -0.00005
 11 Pd   -0.00424    0.01119    0.05134
 12 Pd   -0.03551    0.00206    0.00206
 13 Pd   -0.01039    0.04154   -0.04214
 14 Pd    0.02753    0.00997   -0.06178
 15 Pd    0.00047   -0.00828   -0.00251
 16 Pd    0.00268   -0.01486    0.02010
 17 Au    0.02828    0.01440   -0.04212
 18 Au   -0.00755   -0.02094   -0.07962
 19 Pd   -0.04996   -0.02933   -0.03396
 20 Pd   -0.04630   -0.00097   -0.08756
 21 Au    0.04416   -0.02889   -0.00518
 22 Pd    0.03918   -0.03202   -0.03613
 23 Pd   -0.00826    0.00159    0.00753
 24 Pd   -0.04880    0.04738    0.03793
 25 Pd    0.06189    0.00162   -0.08783
 26 Pd    0.00483    0.03152    0.10347
 27 Au   -0.02422   -0.02519    0.03859
 28 Pd    0.01272    0.02033   -0.03091
 29 Au   -0.00363    0.02586    0.07415
 30 Pd   -0.02826   -0.01699   -0.00070
 31 Pd    0.01776    0.01864   -0.03763
 32 Pd   -0.02586   -0.00486   -0.00006
 33 Pd   -0.02662   -0.00228   -0.04141
 34 Pd    0.00267    0.00083   -0.04265
 35 Pd    0.03238   -0.03639    0.00998
 36 Pd    0.05312   -0.01106    0.07388
 37 Pd   -0.04505    0.04400    0.06457
 38 Pd   -0.04398    0.00588    0.01959
 39 Pd    0.03867    0.02107   -0.06020
 40 Au    0.05682   -0.01993   -0.05801
 41 Au    0.03485    0.00113    0.07414
 42 Pd   -0.03565   -0.05669   -0.00281
 43 Pd    0.03143    0.00443   -0.02083
 44 Au   -0.02062   -0.02002    0.08403
 45 Pd    0.00416   -0.00612   -0.04893
 46 Pd    0.01091   -0.00458   -0.02500
 47 Pd   -0.04786   -0.00579   -0.00105
 48 Pd    0.02691    0.01094   -0.04496
 49 Pd    0.00785    0.01157   -0.06054
 50 Pd   -0.00945    0.01488   -0.04727
 51 Pd    0.01010   -0.03334    0.02536
 52 Au    0.00872    0.00191    0.00761
 53 Pd    0.00332   -0.02010    0.04584
 54 Pd    0.00733    0.00721    0.05200
 55 Au    0.03061    0.00704    0.03800
 56 Pd   -0.05143   -0.04186    0.08195
 57 Pd   -0.08877    0.03567   -0.05223
 58 Pd    0.07019    0.01720   -0.01516
 59 Au    0.01127    0.01493    0.11582
 60 Pd    0.02565   -0.01948    0.00576
 61 Pd   -0.00651   -0.00174   -0.02822
 62 Au   -0.02009    0.00796    0.08935

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.680251    0.016504    9.996617    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121774    2.456466    9.904149    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.571675    0.000353   10.013182    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.973917    2.435217   10.019492    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381955    3.270814   12.342433    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975797    0.821055   12.322081    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.568124    3.263555   12.311260    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.147923    0.822419   12.307681    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.576941    1.650111   14.608236    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.999914    4.113838   14.669038    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379066    1.648056   14.610904    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.738573    4.107685   14.679746    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.198325    4.922665   16.928632    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808126    2.477609   16.895002    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.981985    2.491441   16.892898    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544190    4.918572    9.988233    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.921287    7.381961    9.997137    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.371817    4.894599    9.922864    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.823192    7.379120    9.896084    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.238750    8.190062   12.315337    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.803264    5.707467   12.348001    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.372012    8.185341   12.317013    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.975771    5.709489   12.343656    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.376315    6.500514   14.687368    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.803007    8.983040   14.630588    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.179136    6.558189   14.618782    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.624795    9.033448   14.615066    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.394289    0.021644   17.022075    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.602154    7.349218   16.954823    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.544074   -0.010482   17.041280    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.791461    7.337403   16.903109    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.380425    0.009637   10.017827    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.797511    2.431676   10.023187    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.851769    0.002126   10.012114    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.261659    2.456190   10.008180    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.693403    3.272928   12.289077    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.251871    0.829753   12.307039    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.191400    3.269842   12.308574    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.786161    0.825540   12.317367    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.175710    1.636032   14.604487    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.597836    4.093826   14.623820    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.705129    1.615753   14.622366    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.171053    4.090547   14.623084    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.568420    4.918530   16.910729    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.132276    2.493605   17.066481    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.696426    4.908780   16.971823    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.241949    2.463004   16.969703    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.231242    4.892505   10.010163    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.660601    7.382644   10.001892    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.679301    4.929952    9.982037    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.117216    7.396552    9.991198    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.522351    8.208094   12.313484    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.130038    5.734935   12.292571    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.048422    8.220899   12.299946    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.607620    5.741460   12.291522    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.046894    6.579780   14.638613    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.481570    9.031213   14.609270    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.574024    6.551584   14.627981    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.941204    8.987532   14.630437    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.670308   -0.031561   17.067308    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.971695    7.354282   16.914054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.862110    0.017005   16.942588    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.150533    7.359588   17.060469    ( 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 15:15:22  -182.335049  -2.67
iter:   2 15:17:31  -183.381454  -2.80  -2.52
iter:   3 15:19:40  -182.218365  -3.11  -2.26
iter:   4 15:21:47  -181.953625  -4.00  -2.59
iter:   5 15:23:53  -181.944601c -4.71  -3.16
iter:   6 15:26:00  -181.942169c -4.84  -3.26
iter:   7 15:28:07  -181.939781c -5.15  -3.35
iter:   8 15:30:15  -181.938873c -5.05  -3.47
iter:   9 15:33:04  -181.938478c -5.68  -3.61
iter:  10 15:35:48  -181.939659c -5.74  -3.65
iter:  11 15:38:00  -181.938141c -5.85  -3.63
iter:  12 15:40:12  -181.938313c -5.96  -3.73
iter:  13 15:42:23  -181.937811c -6.19  -3.96
iter:  14 15:44:39  -181.937946c -6.51  -4.03c
iter:  15 15:46:54  -181.937768c -6.78  -4.12c
iter:  16 15:49:10  -181.937890c -6.72  -4.19c
iter:  17 15:51:23  -181.937667c -6.86  -4.18c
iter:  18 15:53:37  -181.937702c -6.92  -4.29c
iter:  19 15:56:01  -181.937644c -7.48c -4.49c

Converged after 19 iterations.

Dipole moment: (-30.053578, -1.160757, 0.048411) |e|*Ang

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

Kinetic:       -332.899030
Potential:      +60.722195
External:        +0.000000
XC:             +96.469340
Entropy (-ST):   -3.510083
Local:           -4.475107
--------------------------
Free energy:   -183.692685
Extrapolated:  -181.937644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50830    1.41720
  0   470     -0.49694    1.36919
  0   471     -0.48389    1.31152
  0   472     -0.46641    1.23062

  1   469     -0.44788    1.14124
  1   470     -0.43547    1.07997
  1   471     -0.42532    1.02939
  1   472     -0.40471    0.92645


Fermi level: -0.41944

No gap

Forces in eV/Ang:
  0 Pd    0.00623   -0.00732    0.00906
  1 Au   -0.00505    0.00260   -0.05167
  2 Pd   -0.01705   -0.00312   -0.01266
  3 Pd   -0.00812    0.02772   -0.02657
  4 Pd   -0.01100    0.02145    0.00083
  5 Pd   -0.05435   -0.01685    0.05120
  6 Pd   -0.03074   -0.00929   -0.00143
  7 Pd   -0.01640    0.03023    0.01416
  8 Pd   -0.05648   -0.00176    0.01526
  9 Pd   -0.06767   -0.01014   -0.07303
 10 Pd    0.00227   -0.03093   -0.00701
 11 Pd    0.05522    0.02451   -0.03328
 12 Pd    0.01782    0.00820   -0.00945
 13 Pd   -0.01548   -0.02426    0.02088
 14 Pd   -0.00030   -0.02011    0.02570
 15 Pd    0.00428    0.00322   -0.01004
 16 Pd    0.01811   -0.01486    0.00448
 17 Au   -0.00846    0.00610   -0.03964
 18 Au   -0.00468    0.00775   -0.04565
 19 Pd   -0.01744    0.01895    0.01456
 20 Pd   -0.00260    0.01816   -0.05116
 21 Au    0.01704    0.00386    0.01340
 22 Pd   -0.03077    0.00137   -0.02573
 23 Pd   -0.00649    0.05242   -0.06388
 24 Pd    0.00728    0.01466    0.01471
 25 Pd    0.04370    0.02033   -0.04805
 26 Pd   -0.06020   -0.02320    0.03747
 27 Au   -0.01925    0.00139    0.03778
 28 Pd   -0.00511    0.02211   -0.01308
 29 Au   -0.00360   -0.00282    0.03975
 30 Pd    0.01368    0.02393    0.02277
 31 Pd    0.00362   -0.00993   -0.04336
 32 Pd    0.00351    0.02874   -0.02374
 33 Pd    0.01126   -0.00081   -0.01066
 34 Pd    0.00384    0.00615   -0.00095
 35 Pd    0.02432   -0.03787   -0.01864
 36 Pd    0.04405   -0.01502    0.03383
 37 Pd    0.02076    0.02413    0.00380
 38 Pd    0.02428   -0.03496    0.02419
 39 Pd    0.04679   -0.02211   -0.00999
 40 Au    0.04353    0.00550    0.00125
 41 Au    0.01464    0.01621    0.03508
 42 Pd   -0.02091   -0.03529    0.00653
 43 Pd   -0.02402   -0.00295   -0.00010
 44 Au    0.00679    0.02370    0.04446
 45 Pd    0.00747   -0.01080   -0.04583
 46 Pd    0.01419    0.00888   -0.02225
 47 Pd   -0.00512    0.00207   -0.00001
 48 Pd   -0.01044   -0.01144   -0.02555
 49 Pd    0.00514    0.00135   -0.01372
 50 Pd    0.00490   -0.01891   -0.02347
 51 Pd    0.03716    0.00707    0.02214
 52 Au   -0.00559   -0.02038   -0.02002
 53 Pd   -0.03049   -0.02759    0.04225
 54 Pd    0.03530   -0.00599   -0.00558
 55 Au    0.00564   -0.02773    0.02573
 56 Pd    0.01833   -0.01070    0.05857
 57 Pd   -0.04511    0.01982   -0.01000
 58 Pd    0.03351    0.01098    0.00715
 59 Au   -0.00687   -0.00941    0.06347
 60 Pd   -0.01654    0.01901    0.01626
 61 Pd    0.01136   -0.00569   -0.02881
 62 Au   -0.00155   -0.01069    0.04111

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.679831    0.016412    9.998363    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121198    2.457490    9.888812    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.571808   -0.000073   10.012861    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.974300    2.437078   10.018309    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381429    3.275161   12.342088    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.971634    0.819545   12.328335    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.565625    3.262203   12.307634    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.146966    0.826787   12.306487    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.569823    1.649753   14.613703    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.994932    4.114034   14.663178    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379127    1.641749   14.609726    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.741537    4.111481   14.680630    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.198247    4.924336   16.926197    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.806548    2.477338   16.892507    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.984187    2.491144   16.889913    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544945    4.918469    9.986232    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.922060    7.380210    9.998922    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.372044    4.895536    9.913402    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.823073    7.379271    9.883734    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.235256    8.190782   12.313866    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.800542    5.709031   12.339154    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.376298    8.182819   12.315890    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.975802    5.707364   12.340000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.375279    6.503515   14.683297    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.802095    8.986139   14.635833    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.184532    6.560460   14.609849    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.618130    9.033882   14.624046    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.392586    0.021332   17.030648    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.600827    7.351200   16.952076    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.542416   -0.009359   17.052422    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.791824    7.337740   16.902759    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.381693    0.009773   10.012870    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.797081    2.433262   10.022157    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.851394    0.002190   10.010507    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.261049    2.456763   10.007110    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.697387    3.268113   12.284510    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.256228    0.828228   12.311910    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.190735    3.273254   12.310842    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.786937    0.822349   12.319994    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.180562    1.634459   14.599857    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.603387    4.093838   14.621629    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.709000    1.615618   14.632976    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.169328    4.084555   14.623298    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.568674    4.919212   16.907619    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.131998    2.495068   17.079843    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.696904    4.907348   16.965439    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.242553    2.463670   16.966597    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.229343    4.891433   10.010625    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.661921    7.382444    9.997584    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.679093    4.931101    9.977494    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.117105    7.396461    9.986552    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.525592    8.208470   12.315970    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.128778    5.732949   12.289722    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.045465    8.218038   12.305034    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.611564    5.741422   12.291380    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.049689    6.578135   14.643656    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.481552    9.028826   14.619296    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.566344    6.555212   14.625313    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.947115    8.988761   14.631903    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.669637   -0.031951   17.083735    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.971119    7.354401   16.913965    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.862520    0.017067   16.937442    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.150703    7.358428   17.073469    ( 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 15:59:25  -182.108783  -3.03
iter:   2 16:01:45  -182.749253  -3.16  -2.71
iter:   3 16:04:04  -182.030179  -3.49  -2.38
iter:   4 16:06:25  -181.955166  -4.39  -2.88
iter:   5 16:08:46  -181.953113c -4.95  -3.34
iter:   6 16:11:07  -181.951468c -5.30  -3.44
iter:   7 16:13:28  -181.950557c -5.22  -3.55
iter:   8 16:15:47  -181.950521c -5.72  -3.71
iter:   9 16:18:50  -181.950111c -6.01  -3.79
iter:  10 16:21:06  -181.952441c -5.85  -3.87
iter:  11 16:23:21  -181.950133c -6.02  -3.64
iter:  12 16:25:36  -181.949951c -6.60  -4.04c
iter:  13 16:27:53  -181.949951c -6.85  -4.15c
iter:  14 16:30:08  -181.949891c -7.01  -4.19c
iter:  15 16:32:23  -181.949742c -7.07  -4.29c
iter:  16 16:34:38  -181.949871c -7.07  -4.35c
iter:  17 16:36:54  -181.949719c -7.33  -4.32c
iter:  18 16:39:09  -181.949677c -7.33  -4.44c
iter:  19 16:41:24  -181.949718c -7.71c -4.60c

Converged after 19 iterations.

Dipole moment: (-30.839274, -1.188638, 0.047732) |e|*Ang

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

Kinetic:       -334.981944
Potential:      +62.428439
External:        +0.000000
XC:             +96.837468
Entropy (-ST):   -3.505194
Local:           -4.481084
--------------------------
Free energy:   -183.702315
Extrapolated:  -181.949718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50881    1.41449
  0   470     -0.49789    1.36824
  0   471     -0.48393    1.30646
  0   472     -0.46774    1.23140

  1   469     -0.44806    1.13640
  1   470     -0.43678    1.08067
  1   471     -0.42570    1.02546
  1   472     -0.40563    0.92526


Fermi level: -0.42061

No gap

Forces in eV/Ang:
  0 Pd    0.00634   -0.00313    0.01018
  1 Au   -0.00192   -0.00484   -0.01321
  2 Pd   -0.01278    0.00614    0.00062
  3 Pd   -0.00937    0.00938   -0.00590
  4 Pd   -0.00528   -0.02432    0.00150
  5 Pd   -0.02322   -0.01108    0.01178
  6 Pd   -0.02210   -0.01651   -0.00620
  7 Pd   -0.02238    0.01351    0.01766
  8 Pd   -0.01544   -0.00102    0.01713
  9 Pd   -0.03671   -0.01451   -0.06018
 10 Pd    0.00478    0.00866   -0.00241
 11 Pd    0.02820    0.00935   -0.05057
 12 Pd    0.02081    0.00566   -0.02573
 13 Pd   -0.00389   -0.02877    0.00307
 14 Pd   -0.01243   -0.01466    0.02050
 15 Pd   -0.00266    0.00170   -0.01205
 16 Pd    0.01397   -0.00210    0.00139
 17 Au   -0.01107   -0.00033   -0.01995
 18 Au    0.00135    0.01532   -0.01562
 19 Pd   -0.00035    0.02209   -0.00100
 20 Pd    0.01818    0.01552   -0.02918
 21 Au    0.00602    0.02288    0.00954
 22 Pd   -0.04830    0.01700   -0.01831
 23 Pd   -0.00600    0.03132   -0.05422
 24 Pd    0.00521    0.00189    0.01097
 25 Pd    0.00094    0.00540   -0.01537
 26 Pd   -0.02731   -0.02473    0.01389
 27 Au   -0.00956   -0.00082    0.01865
 28 Pd   -0.00031    0.01481    0.00389
 29 Au   -0.00771    0.00532    0.02385
 30 Pd    0.01286    0.01965    0.00273
 31 Pd   -0.00232   -0.00997    0.01329
 32 Pd    0.00306    0.01695    0.00245
 33 Pd    0.01239   -0.00001    0.01886
 34 Pd    0.00350   -0.00281    0.01502
 35 Pd    0.00418   -0.02999   -0.01221
 36 Pd    0.03390   -0.00470    0.00878
 37 Pd    0.02980   -0.00252   -0.01142
 38 Pd    0.00820   -0.02719   -0.00022
 39 Pd    0.02014   -0.00593    0.01123
 40 Au    0.00879   -0.00459   -0.00802
 41 Au   -0.00419    0.00712    0.00327
 42 Pd   -0.00331   -0.00823   -0.00228
 43 Pd   -0.02283   -0.00417   -0.00707
 44 Au    0.01739    0.01745    0.02744
 45 Pd    0.00682   -0.00368   -0.00992
 46 Pd    0.00259    0.00709   -0.00688
 47 Pd    0.00711    0.01042   -0.00146
 48 Pd   -0.01880   -0.00591   -0.00035
 49 Pd    0.00475   -0.00776   -0.00385
 50 Pd    0.00788   -0.00976    0.01204
 51 Pd    0.01009    0.00675    0.00808
 52 Au    0.00285   -0.00319   -0.01309
 53 Pd   -0.01352   -0.00047    0.02268
 54 Pd    0.02136   -0.00943   -0.02663
 55 Au    0.00704   -0.00268   -0.00001
 56 Pd    0.00789   -0.00331    0.02075
 57 Pd   -0.00296    0.00115    0.00908
 58 Pd    0.02299    0.00034    0.01600
 59 Au   -0.00528   -0.00823    0.03157
 60 Pd   -0.01875    0.01809   -0.00062
 61 Pd    0.00788   -0.00167   -0.00778
 62 Au   -0.00532   -0.00618    0.01704

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.680330    0.016156   10.000790    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.120732    2.457427    9.878619    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.570697    0.000714   10.013314    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.973565    2.438496   10.017937    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380888    3.273648   12.341652    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968104    0.817667   12.331918    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.561857    3.259375   12.303863    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.143330    0.830425   12.307542    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.564865    1.649315   14.620135    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.989143    4.112390   14.653462    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379743    1.639782   14.609077    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.745369    4.114267   14.675192    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.200360    4.925916   16.921129    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.805526    2.474099   16.890185    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.983827    2.489573   16.889591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544802    4.918399    9.983547    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.924080    7.379302   10.000314    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.371162    4.896057    9.906051    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.823208    7.381160    9.875314    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.233196    8.193522   12.311630    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.801240    5.711760   12.330363    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.379664    8.184222   12.315759    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.970119    5.708414   12.335542    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.373924    6.508014   14.675139    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.801509    8.988325   14.640756    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.186721    6.561759   14.603341    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.612556    9.031653   14.631318    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.390691    0.020588   17.037277    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.600423    7.353980   16.951232    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.540154   -0.007323   17.061661    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.793197    7.339869   16.901997    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.382119    0.008908   10.013476    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796895    2.435595   10.022967    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.852369    0.002254   10.012575    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.261120    2.456403   10.008437    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.699794    3.261926   12.280616    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.262708    0.827101   12.315364    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.193660    3.274251   12.310905    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.787234    0.817762   12.320586    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.185080    1.633786   14.598720    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.606899    4.092721   14.618475    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.710492    1.615886   14.639702    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.168164    4.080663   14.622793    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.566612    4.919221   16.904458    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.133921    2.497101   17.090845    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.697957    4.906365   16.961434    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.242975    2.464684   16.964246    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.228974    4.892307   10.010647    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.660474    7.382006    9.995600    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.679613    4.930590    9.974188    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.117954    7.395841    9.986209    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.527590    8.209080   12.317934    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.128600    5.732174   12.286985    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.042998    8.217117   12.310241    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.615999    5.740243   12.287918    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.052712    6.577931   14.646018    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.481359    9.026791   14.627121    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.562121    6.557102   14.625126    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.953608    8.989354   14.635008    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.669033   -0.032646   17.096688    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.968752    7.356260   16.913191    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.863382    0.017034   16.934039    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.149742    7.357374   17.082851    ( 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 16:44:38  -182.110838  -3.07
iter:   2 16:46:54  -182.321083  -3.27  -2.71
iter:   3 16:49:11  -182.177268c -3.52  -2.54
iter:   4 16:51:26  -181.960070c -4.30  -2.64
iter:   5 16:53:42  -181.958249c -5.01  -3.36
iter:   6 16:56:00  -181.956841c -5.29  -3.45
iter:   7 16:58:14  -181.955950c -5.40  -3.58
iter:   8 17:00:32  -181.956006c -5.73  -3.73
iter:   9 17:02:51  -181.955830c -6.13  -3.83
iter:  10 17:05:11  -181.956262c -6.05  -3.92
iter:  11 17:07:30  -181.955789c -6.10  -3.74
iter:  12 17:09:49  -181.955627c -6.62  -4.10c
iter:  13 17:12:09  -181.955630c -6.94  -4.18c
iter:  14 17:14:30  -181.955590c -6.88  -4.23c
iter:  15 17:16:50  -181.955499c -7.06  -4.37c
iter:  16 17:19:11  -181.955429c -7.18  -4.47c
iter:  17 17:21:31  -181.955493c -7.49c -4.39c

Converged after 17 iterations.

Dipole moment: (-31.335314, -1.305282, 0.047297) |e|*Ang

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

Kinetic:       -335.914028
Potential:      +63.171688
External:        +0.000000
XC:             +97.014937
Entropy (-ST):   -3.502625
Local:           -4.476777
--------------------------
Free energy:   -183.706805
Extrapolated:  -181.955493

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50961    1.41173
  0   470     -0.49966    1.36959
  0   471     -0.48412    1.30067
  0   472     -0.46913    1.23105

  1   469     -0.44912    1.13445
  1   470     -0.43816    1.08029
  1   471     -0.42669    1.02310
  1   472     -0.40737    0.92664


Fermi level: -0.42207

No gap

Forces in eV/Ang:
  0 Pd    0.00647    0.00040   -0.00764
  1 Au    0.00176   -0.00641    0.00058
  2 Pd   -0.00524    0.01201   -0.00120
  3 Pd   -0.00495   -0.00330   -0.00265
  4 Pd    0.00059   -0.01524   -0.00921
  5 Pd   -0.01207   -0.00125    0.00614
  6 Pd   -0.00888   -0.01461   -0.00279
  7 Pd    0.00534   -0.00391    0.02208
  8 Pd    0.01395   -0.00818   -0.00270
  9 Pd    0.00431   -0.00703   -0.03122
 10 Pd    0.00111    0.01713    0.00454
 11 Pd   -0.00884   -0.00073   -0.04654
 12 Pd    0.01145    0.00129   -0.02910
 13 Pd    0.00323   -0.01169   -0.00839
 14 Pd   -0.00771   -0.00017    0.00992
 15 Pd   -0.00584   -0.00267   -0.01862
 16 Pd    0.01015    0.00556   -0.00702
 17 Au   -0.00539   -0.00207    0.00029
 18 Au   -0.00302    0.00862   -0.00244
 19 Pd    0.01042    0.01201    0.00571
 20 Pd    0.00548    0.00216   -0.01022
 21 Au   -0.00388    0.00511    0.00110
 22 Pd   -0.01003    0.01133   -0.01276
 23 Pd   -0.00152   -0.00842   -0.03313
 24 Pd    0.01357   -0.00105    0.00096
 25 Pd   -0.01452   -0.00843   -0.00047
 26 Pd   -0.00126   -0.00545   -0.00966
 27 Au   -0.00283    0.00271    0.00645
 28 Pd   -0.00163    0.00171    0.01174
 29 Au   -0.00507    0.00248    0.01747
 30 Pd    0.00353    0.00482   -0.01252
 31 Pd   -0.00620   -0.00904    0.02537
 32 Pd    0.00120    0.00488    0.00761
 33 Pd    0.00682    0.00079    0.01887
 34 Pd   -0.00063   -0.00586    0.00477
 35 Pd    0.00062    0.00701   -0.00102
 36 Pd   -0.00891   -0.00343    0.00078
 37 Pd    0.01121   -0.01905   -0.02013
 38 Pd    0.01452   -0.00376    0.00731
 39 Pd   -0.01125   -0.00936    0.00521
 40 Au    0.00185    0.01297   -0.01015
 41 Au   -0.00202    0.00238    0.00695
 42 Pd   -0.00277    0.00968   -0.01212
 43 Pd   -0.00662   -0.00237   -0.00909
 44 Au    0.00156    0.00603    0.01211
 45 Pd   -0.00090    0.00079    0.00770
 46 Pd    0.00308    0.00602    0.00785
 47 Pd    0.00619    0.00909   -0.01412
 48 Pd   -0.00735    0.00201    0.00702
 49 Pd    0.00544   -0.00872   -0.00312
 50 Pd    0.00011    0.00312    0.02034
 51 Pd   -0.00104    0.01169    0.01271
 52 Au   -0.00763   -0.00629    0.00175
 53 Pd   -0.00384    0.00573    0.00599
 54 Pd    0.00678   -0.00285   -0.01534
 55 Au   -0.01129   -0.00659   -0.01240
 56 Pd    0.00768    0.01449   -0.01138
 57 Pd    0.02624   -0.00978    0.01558
 58 Pd   -0.00789   -0.00107    0.00893
 59 Au   -0.00004    0.00371    0.01114
 60 Pd   -0.00718    0.00487   -0.00676
 61 Pd   -0.00088   -0.00093    0.01556
 62 Au   -0.00485   -0.00068    0.00445

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    44.685    44.684   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    225.554   225.554   1.1% |
Hamiltonian:                                28.146     0.133   0.0% |
 Atomic:                                     4.640     3.185   0.0% |
  XC Correction:                             1.455     1.455   0.0% |
 Calculate atomic Hamiltonians:             17.496    17.496   0.1% |
 Communicate:                                0.040     0.040   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 5.783     5.783   0.0% |
LCAO initialization:                       229.982     0.387   0.0% |
 LCAO eigensolver:                           9.243     0.005   0.0% |
  Calculate projections:                     0.118     0.118   0.0% |
  DenseAtomicCorrection:                     0.096     0.096   0.0% |
  Distribute overlap matrix:                 0.022     0.022   0.0% |
  Orbital Layouts:                           1.207     1.207   0.0% |
  Potential matrix:                          7.726     7.726   0.0% |
  Sum over cells:                            0.070     0.070   0.0% |
 LCAO to grid:                             218.244   218.244   1.1% |
 Set positions (LCAO WFS):                   2.107     0.449   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.239     1.239   0.0% |
  ST tci:                                    0.336     0.336   0.0% |
  mktci:                                     0.080     0.080   0.0% |
PWDescriptor:                                0.961     0.961   0.0% |
Redistribute:                                0.061     0.061   0.0% |
SCF-cycle:                               20137.836   441.706   2.1% ||
 Davidson:                               17656.805  3482.199  16.8% |------|
  Apply H:                                1474.359  1446.161   7.0% |--|
   HMM T:                                   28.198    28.198   0.1% |
  Subspace diag:                          2851.739     0.045   0.0% |
   calc_h_matrix:                         1975.609   538.907   2.6% ||
    Apply H:                              1436.702  1407.118   6.8% |--|
     HMM T:                                 29.584    29.584   0.1% |
   diagonalize:                             76.073    76.073   0.4% |
   rotate_psi:                             800.012   800.012   3.9% |-|
  calc. matrices:                         6323.280  3383.252  16.3% |------|
   Apply H:                               2940.028  2883.642  13.9% |-----|
    HMM T:                                  56.386    56.386   0.3% |
  diagonalize:                            2033.776  2033.776   9.8% |---|
  rotate_psi:                             1491.453  1491.453   7.2% |--|
 Density:                                 1303.092     0.009   0.0% |
  Atomic density matrices:                   5.045     5.045   0.0% |
  Mix:                                     517.948   517.948   2.5% ||
  Multipole moments:                         0.182     0.182   0.0% |
  Pseudo density:                          779.907   779.899   3.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              674.864     2.777   0.0% |
  Atomic:                                  121.065    86.336   0.4% |
   XC Correction:                           34.730    34.730   0.2% |
  Calculate atomic Hamiltonians:           410.507   410.507   2.0% ||
  Communicate:                               0.518     0.518   0.0% |
  Poisson:                                   1.342     1.342   0.0% |
  XC 3D grid:                              138.655   138.655   0.7% |
 Orthonormalize:                            61.368     0.003   0.0% |
  calc_s_matrix:                            10.870    10.870   0.1% |
  inverse-cholesky:                          0.856     0.856   0.0% |
  projections:                              33.490    33.490   0.2% |
  rotate_psi_s:                             16.149    16.149   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      80.148    80.148   0.4% |
-------------------------------------------------------------------
Total:                                             20747.374 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 17:22:11 2023
