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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 11:46:42 2023
Arch:   x86_64
Pid:    95362
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: -13198383.377742

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: 252.20 MiB
  Calculator: 1144.94 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: 1033.97 MiB
      Arrays psit_nG: 477.96 MiB
      Eigensolver: 532.25 MiB
      Projections: 4.96 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: 720
Number of bands in calculation: 573
Number of valence electrons: 948
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 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 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     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 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    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 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     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 Pd     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 Au    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 Pd    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 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     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 Au    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 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au    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 Pd    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 Au     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 Pd     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 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 11:54:32  -234.571453
iter:   2 11:56:52  -218.274295  -1.33  -1.20
iter:   3 11:59:15  -227.865740  -1.22  -1.27
iter:   4 12:01:38  -211.078058  -0.95  -1.28
iter:   5 12:04:00  -195.701083  -0.96  -1.43
iter:   6 12:06:23  -186.823080  -1.89  -1.74
iter:   7 12:08:44  -183.726368  -2.13  -1.81
iter:   8 12:11:08  -182.959992  -2.42  -1.85
iter:   9 12:13:31  -183.364511  -2.20  -1.92
iter:  10 12:15:53  -181.413139  -2.58  -1.98
iter:  11 12:18:15  -181.257653  -2.97  -2.10
iter:  12 12:20:41  -181.190509c -3.03  -2.17
iter:  13 12:23:03  -181.018752c -3.04  -2.24
iter:  14 12:25:26  -181.066156c -3.22  -2.39
iter:  15 12:27:50  -181.074949c -3.46  -2.45
iter:  16 12:30:13  -180.917015c -3.75  -2.47
iter:  17 12:32:36  -180.877529c -3.94  -2.63
iter:  18 12:34:59  -180.850997c -4.19  -2.77
iter:  19 12:37:20  -180.840647c -4.03  -2.87
iter:  20 12:39:43  -180.835499c -4.40  -3.03
iter:  21 12:42:05  -180.838752c -4.90  -3.12
iter:  22 12:44:26  -180.830411c -4.99  -3.09
iter:  23 12:46:46  -180.828736c -4.87  -3.24
iter:  24 12:49:10  -180.827572c -4.98  -3.40
iter:  25 12:51:29  -180.827225c -5.59  -3.52
iter:  26 12:53:48  -180.827308c -6.06  -3.59
iter:  27 12:56:05  -180.827685c -6.17  -3.62
iter:  28 12:58:26  -180.827365c -6.03  -3.60
iter:  29 13:00:49  -180.827672c -6.08  -3.67
iter:  30 13:03:09  -180.827679c -6.31  -3.76
iter:  31 13:05:30  -180.827787c -6.53  -3.85
iter:  32 13:07:51  -180.827958c -6.43  -3.90
iter:  33 13:10:14  -180.828224c -6.54  -4.03c
iter:  34 13:12:36  -180.827925c -6.77  -3.94
iter:  35 13:14:58  -180.827933c -7.22  -4.19c
iter:  36 13:17:18  -180.827832c -7.02  -4.28c
iter:  37 13:19:36  -180.827759c -7.14  -4.40c
iter:  38 13:21:57  -180.827698c -7.29  -4.48c
iter:  39 13:24:15  -180.827686c -7.79c -4.57c

Converged after 39 iterations.

Dipole moment: (-27.783124, 0.210606, 0.059578) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -300.081178
Potential:      +30.650099
External:        +0.000000
XC:             +95.059873
Entropy (-ST):   -3.535040
Local:           -4.688959
--------------------------
Free energy:   -182.595206
Extrapolated:  -180.827686

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.49893    1.40713
  0   473     -0.48608    1.35218
  0   474     -0.47935    1.32233
  0   475     -0.44977    1.18424

  1   472     -0.45888    1.22784
  1   473     -0.43922    1.13281
  1   474     -0.42843    1.07952
  1   475     -0.38912    0.88363


Fermi level: -0.41250

No gap

Forces in eV/Ang:
  0 Pd   -0.15766    0.11131   -0.06984
  1 Pd   -0.07466    0.10924    0.09584
  2 Au   -0.09198    0.32970   -0.67624
  3 Pd    0.05499    0.14133    0.07394
  4 Pd   -0.09325    0.25491   -0.07300
  5 Pd   -0.15550    0.45329   -0.08459
  6 Pd   -0.01719    0.00706   -0.03702
  7 Pd   -0.03941    0.34853    0.06820
  8 Pd   -0.07984    0.18626   -0.06482
  9 Pd    0.21304   -0.00951    0.00569
 10 Au    0.00484    0.36135    0.26808
 11 Pd   -0.02775    0.24343    0.16892
 12 Pd   -0.05558   -0.03238   -0.24569
 13 Pd    0.14558   -0.01756   -0.11746
 14 Pd   -0.06487   -0.05093   -0.07399
 15 Pd    0.00360    0.01127    0.14897
 16 Pd   -0.07619   -0.03960   -0.01755
 17 Pd    0.02891   -0.01576    0.08357
 18 Pd   -0.20456   -0.21909   -0.21232
 19 Au   -0.30012   -0.16783    0.24894
 20 Pd   -0.03469   -0.34556    0.12795
 21 Au   -0.24745   -0.01577   -0.05462
 22 Pd   -0.01631   -0.19289   -0.04965
 23 Pd    0.19901   -0.22507    0.29259
 24 Pd   -0.12047   -0.09707    0.27626
 25 Pd   -0.16515   -0.25541    0.14804
 26 Au   -0.12234   -0.08041    0.41301
 27 Pd    0.09716   -0.03805    0.14000
 28 Pd   -0.08831    0.01136    0.02454
 29 Pd   -0.08324    0.03805    0.04684
 30 Pd    0.00162    0.06034   -0.25598
 31 Pd    0.13741    0.17588   -0.23037
 32 Pd   -0.00546    0.11027   -0.01827
 33 Pd    0.06986   -0.03085   -0.06971
 34 Pd    0.03276    0.01724    0.11452
 35 Pd   -0.00411    0.08638   -0.09276
 36 Pd    0.01175    0.10690   -0.08826
 37 Pd    0.08609    0.16261   -0.03317
 38 Au    0.24700    0.15248   -0.23149
 39 Pd    0.06364    0.07465    0.10712
 40 Pd   -0.24515    0.08800   -0.20292
 41 Au    0.00476   -0.00833    0.00269
 42 Pd    0.03203   -0.16203   -0.39871
 43 Au    0.28394   -0.15618    0.44284
 44 Pd    0.10712   -0.17230    0.07970
 45 Au   -0.25768    0.00059    0.49271
 46 Pd   -0.16885   -0.05981    0.05680
 47 Pd   -0.07581   -0.13630    0.06320
 48 Au    0.09722   -0.31698   -0.84146
 49 Pd    0.05255   -0.12872    0.06690
 50 Pd    0.22378   -0.06549   -0.06589
 51 Pd    0.10538   -0.08978   -0.09028
 52 Pd    0.04316   -0.20294   -0.07509
 53 Au    0.40909   -0.20611    0.00482
 54 Pd    0.01473   -0.45081    0.20218
 55 Pd   -0.09499   -0.11587   -0.06594
 56 Pd    0.24823   -0.04895    0.26294
 57 Au    0.08984    0.12723   -0.15060
 58 Pd   -0.02583    0.00990    0.12389
 59 Pd   -0.02098   -0.09722    0.01640
 60 Pd    0.13590    0.20403   -0.09170
 61 Pd    0.00304    0.01384   -0.04346
 62 Pd   -0.04132    0.25526    0.08708

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686506    0.011131    9.993016    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113570    2.468296   10.009584    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.530603    0.032970    9.932376    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.964064    2.471505   10.007394    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368004    3.301987   12.309533    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943015    0.864453   12.308373    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538082    3.277203   12.313131    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117095    0.853977   12.323653    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.531817    1.656874   14.627183    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.979869    4.094669   14.634234    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377814    1.674383   14.660473    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.793319    4.119963   14.650558    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.209300    4.911506   16.925929    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810652    2.455616   16.938752    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.952078    2.452279   16.943099    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.540160    4.915871   10.014897    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.950946    7.368156    9.998245    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.380220    4.913168   10.008357    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.775638    7.350207    9.978768    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.184846    8.174457   12.341727    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.792624    5.699312   12.329627    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.352584    8.189663   12.311371    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.956934    5.714579   12.311867    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.397231    6.530485   14.662924    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.784047    9.000657   14.661291    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.198343    6.527451   14.648469    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.621389    9.002323   14.674966    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.387045   -0.003805   16.964498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.624792    7.373252   16.952952    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.531477    0.003805   16.955181    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796256    7.378150   16.924900    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.391070    0.017588    9.976963    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.795548    2.468399    9.998173    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.871729   -0.003085    9.993029    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.286783    2.459096   10.011452    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.701860    3.285134   12.307557    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.284682    0.829814   12.308006    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.223467    3.292757   12.313516    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.820794    0.834372   12.293684    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.221222    1.645713   14.644377    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.609107    4.104420   14.613373    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.702747    1.637415   14.633934    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.124239    4.079417   14.593795    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.568195    4.899126   16.994782    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.131748    2.440142   16.958467    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.676504    4.914803   16.999769    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.266622    2.451391   16.956178    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.207278    4.901114   10.006320    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.643345    7.340419    9.915854    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.707527    4.901872   10.006690    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.143414    7.365567    9.993411    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.550338    8.182262   12.307804    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.125352    5.713574   12.309323    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.093296    8.170629   12.317314    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.635096    5.688787   12.337051    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.042888    6.541405   14.627071    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.495975    9.005469   14.659960    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.548784    6.565715   14.618605    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.955982    9.011354   14.646054    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.700174   -0.009722   16.952137    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.972155    7.392519   16.941328    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.865047    0.001384   16.946152    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.116904    7.397642   16.959206    ( 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 13:27:52  -189.673142  -1.40
iter:   2 13:30:25  -191.633192  -1.76  -1.89
iter:   3 13:32:59  -187.533055  -1.99  -1.82
iter:   4 13:35:32  -182.449220  -2.51  -1.93
iter:   5 13:38:04  -181.431141  -3.00  -2.26
iter:   6 13:40:36  -181.268033  -3.28  -2.54
iter:   7 13:43:08  -181.188571c -3.48  -2.65
iter:   8 13:45:40  -181.157927c -3.63  -2.79
iter:   9 13:48:11  -181.174914c -4.16  -2.93
iter:  10 13:50:44  -181.153197c -4.55  -2.89
iter:  11 13:53:15  -181.144797c -4.84  -3.01
iter:  12 13:55:44  -181.141625c -4.82  -3.11
iter:  13 13:58:14  -181.139163c -4.82  -3.23
iter:  14 14:00:45  -181.139525c -5.23  -3.33
iter:  15 14:03:16  -181.141776c -5.39  -3.39
iter:  16 14:05:49  -181.141547c -5.42  -3.33
iter:  17 14:08:21  -181.138216c -5.62  -3.33
iter:  18 14:10:52  -181.138205c -5.60  -3.53
iter:  19 14:13:24  -181.137400c -5.74  -3.64
iter:  20 14:15:57  -181.137583c -5.99  -3.72
iter:  21 14:18:28  -181.137588c -6.08  -3.80
iter:  22 14:21:00  -181.137858c -6.15  -3.81
iter:  23 14:23:34  -181.137301c -6.11  -3.74
iter:  24 14:26:05  -181.137407c -6.59  -4.01c
iter:  25 14:28:38  -181.137340c -6.89  -4.07c
iter:  26 14:31:14  -181.137471c -7.09  -4.12c
iter:  27 14:33:47  -181.137539c -6.96  -4.17c
iter:  28 14:36:20  -181.137583c -6.94  -4.15c
iter:  29 14:38:54  -181.137550c -7.18  -4.08c
iter:  30 14:41:28  -181.137618c -7.39  -4.33c
iter:  31 14:44:02  -181.137580c -7.52c -4.40c

Converged after 31 iterations.

Dipole moment: (-26.966316, -1.139605, 0.062655) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -312.383127
Potential:      +41.001756
External:        +0.000000
XC:             +96.668073
Entropy (-ST):   -3.545670
Local:           -4.651447
--------------------------
Free energy:   -182.910415
Extrapolated:  -181.137580

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50078    1.39472
  0   473     -0.49179    1.35611
  0   474     -0.48287    1.31654
  0   475     -0.45697    1.19573

  1   472     -0.46749    1.24578
  1   473     -0.44380    1.13169
  1   474     -0.43104    1.06855
  1   475     -0.39617    0.89471


Fermi level: -0.41731

No gap

Forces in eV/Ang:
  0 Pd   -0.03572    0.04002   -0.02457
  1 Pd   -0.03953    0.07810    0.02451
  2 Au   -0.01220   -0.05493   -0.23737
  3 Pd    0.02828    0.12008   -0.00757
  4 Pd    0.02791    0.02617    0.03238
  5 Pd    0.01264   -0.04375   -0.00024
  6 Pd    0.00916    0.05939   -0.03086
  7 Pd    0.00653    0.01053   -0.03660
  8 Pd    0.00162    0.03075   -0.02030
  9 Pd   -0.00121    0.12183    0.06822
 10 Au    0.07215   -0.05425   -0.08522
 11 Pd   -0.04038    0.02422    0.10033
 12 Pd   -0.05595   -0.03180   -0.09100
 13 Pd    0.08439   -0.00245    0.00273
 14 Pd   -0.04085   -0.07218    0.01930
 15 Pd    0.01682   -0.00618    0.04518
 16 Pd   -0.02430   -0.04248   -0.06102
 17 Pd    0.00241    0.01478   -0.00054
 18 Pd   -0.02449   -0.04480   -0.03616
 19 Au    0.10774   -0.00898   -0.17510
 20 Pd   -0.04135   -0.06291    0.05427
 21 Au   -0.01705   -0.03481    0.03009
 22 Pd    0.01223   -0.05320    0.03095
 23 Pd    0.00590   -0.10438    0.10233
 24 Pd   -0.10086   -0.00622    0.03439
 25 Pd   -0.01483   -0.05095    0.01443
 26 Au    0.05388    0.06127   -0.07053
 27 Pd    0.04109    0.02340    0.11746
 28 Pd   -0.04425   -0.03259    0.08159
 29 Pd   -0.04810    0.06016    0.09760
 30 Pd    0.01671    0.01463   -0.05229
 31 Pd   -0.00319    0.00367   -0.06072
 32 Pd    0.01096    0.08792   -0.03016
 33 Pd    0.04989   -0.02616   -0.09386
 34 Pd   -0.00137    0.01507    0.04461
 35 Pd   -0.02094   -0.01882   -0.01197
 36 Pd    0.03139    0.06594    0.02248
 37 Pd   -0.03828   -0.02308    0.02215
 38 Au   -0.04515    0.07267    0.07631
 39 Pd   -0.00101    0.06062   -0.04758
 40 Pd   -0.00669   -0.05467    0.04177
 41 Au   -0.07079    0.03533    0.06907
 42 Pd    0.00723    0.05936    0.04940
 43 Au    0.01151    0.01356    0.08552
 44 Pd   -0.00945   -0.01818    0.01437
 45 Au    0.03638   -0.04796    0.15608
 46 Pd   -0.02321   -0.01917    0.01136
 47 Pd   -0.02479   -0.04629    0.02588
 48 Au   -0.02208   -0.00670   -0.23345
 49 Pd    0.01789   -0.04413    0.00983
 50 Pd    0.08581   -0.03561   -0.07858
 51 Pd    0.06311   -0.01184   -0.04286
 52 Pd    0.04075   -0.09594   -0.03336
 53 Au   -0.15862    0.02997   -0.07851
 54 Pd   -0.00376    0.04658   -0.06156
 55 Pd   -0.00236   -0.12840    0.07181
 56 Pd   -0.00858    0.11509    0.01252
 57 Au    0.02798   -0.15043    0.08910
 58 Pd    0.05097    0.03436   -0.01799
 59 Pd   -0.02463    0.01129    0.06459
 60 Pd    0.01876    0.08022   -0.05270
 61 Pd    0.03111    0.03378    0.05283
 62 Pd    0.00393   -0.01660    0.03037

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.680628    0.016911    9.989449    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108295    2.478246   10.013464    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.528125    0.030981    9.897895    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967857    2.486475   10.007470    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.369931    3.308010   12.312201    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942492    0.865218   12.307305    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538879    3.283833   12.309275    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117329    0.859430   12.320460    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.531011    1.662556   14.624149    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.982360    4.107974   14.641820    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.385822    1.672858   14.654387    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.788528    4.125630   14.663692    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.202452    4.907605   16.912877    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.821742    2.455129   16.937605    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.946778    2.443699   16.944314    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.542058    4.915328   10.021709    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.947331    7.362989    9.991307    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.380842    4.914602   10.009327    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.770420    7.342573    9.972169    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.193018    8.171401   12.325504    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.787641    5.688125   12.337182    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.347658    8.185634   12.314013    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958081    5.706342   12.314665    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.400333    6.516213   14.677802    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.771452    8.998776   14.668482    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.194674    6.518691   14.651883    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.625818    9.008083   14.672284    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.392768   -0.001696   16.979162    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.618829    7.369801   16.962243    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.525153    0.010901   16.966510    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.798116    7.380504   16.915987    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.392411    0.020159    9.967436    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796688    2.479443    9.994625    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.878086   -0.006347    9.981830    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.287036    2.460969   10.017777    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.699503    3.284125   12.305095    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.288285    0.838396   12.309396    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.220311    3.292217   12.315548    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.818862    0.844257   12.299239    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.221895    1.653311   14.640455    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.605351    4.099481   14.615474    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.695008    1.641204   14.641576    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.125430    4.083961   14.594326    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.572960    4.898696   17.009659    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.132026    2.436017   16.961032    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.677338    4.909527   17.023033    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.261986    2.448542   16.958129    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.203613    4.894335   10.009949    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.642110    7.335775    9.879770    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.710145    4.895425   10.008598    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.155624    7.360837    9.983942    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.558589    8.179853   12.301970    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.130373    5.700505   12.304723    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.080861    8.171392   12.308724    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.634863    5.688365   12.332760    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.041458    6.525832   14.634170    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.498088    9.017546   14.664577    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.552973    6.550709   14.626566    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.961279    9.015262   14.645598    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.697202   -0.009676   16.959455    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.975896    7.403870   16.934393    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.868511    0.005276   16.951437    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.116828    7.398958   16.963625    ( 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 14:47:43  -182.558734  -2.28
iter:   2 14:50:16  -181.633316  -2.52  -2.26
iter:   3 14:52:49  -182.464264  -3.02  -2.52
iter:   4 14:55:24  -181.256302  -3.44  -2.23
iter:   5 14:58:00  -181.204991  -4.24  -2.83
iter:   6 15:00:35  -181.193141c -4.26  -3.06
iter:   7 15:03:12  -181.188513c -4.60  -3.18
iter:   8 15:05:47  -181.186955c -4.76  -3.30
iter:   9 15:08:22  -181.186531c -5.31  -3.41
iter:  10 15:10:56  -181.187318c -5.48  -3.46
iter:  11 15:13:27  -181.186039c -5.56  -3.46
iter:  12 15:16:03  -181.185105c -5.77  -3.54
iter:  13 15:18:38  -181.184785c -5.88  -3.71
iter:  14 15:21:13  -181.184800c -6.19  -3.78
iter:  15 15:23:49  -181.184750c -6.43  -3.84
iter:  16 15:26:22  -181.184811c -6.44  -3.84
iter:  17 15:28:58  -181.184560c -6.40  -3.87
iter:  18 15:31:33  -181.184547c -6.53  -3.96
iter:  19 15:34:07  -181.184431c -6.74  -4.09c
iter:  20 15:36:40  -181.184423c -6.91  -4.18c
iter:  21 15:39:14  -181.184401c -7.02  -4.23c
iter:  22 15:41:49  -181.184432c -7.20  -4.26c
iter:  23 15:44:24  -181.184394c -7.22  -4.30c
iter:  24 15:46:56  -181.184414c -7.38  -4.37c
iter:  25 15:49:28  -181.184422c -7.78c -4.46c

Converged after 25 iterations.

Dipole moment: (-26.749611, -1.269219, 0.064294) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -316.865795
Potential:      +44.721503
External:        +0.000000
XC:             +97.440413
Entropy (-ST):   -3.541786
Local:           -4.709650
--------------------------
Free energy:   -182.955315
Extrapolated:  -181.184422

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50275    1.38853
  0   473     -0.49401    1.35080
  0   474     -0.48427    1.30740
  0   475     -0.45987    1.19319

  1   472     -0.47053    1.24394
  1   473     -0.44666    1.12890
  1   474     -0.43202    1.05636
  1   475     -0.39976    0.89552


Fermi level: -0.42074

No gap

Forces in eV/Ang:
  0 Pd    0.00869    0.00487   -0.00313
  1 Pd    0.00784    0.00780   -0.02178
  2 Au   -0.00415   -0.01538   -0.11348
  3 Pd    0.00491    0.03268   -0.01264
  4 Pd    0.00225   -0.02935    0.05183
  5 Pd   -0.01531   -0.05196   -0.07616
  6 Pd    0.03326   -0.01416    0.02360
  7 Pd    0.03690   -0.07365   -0.04337
  8 Pd    0.00747    0.01189   -0.01493
  9 Pd   -0.00673   -0.01971    0.09615
 10 Au   -0.02453    0.00136    0.00206
 11 Pd   -0.05524   -0.05686    0.05697
 12 Pd   -0.01455   -0.02225    0.01347
 13 Pd    0.01795   -0.01941    0.02651
 14 Pd    0.00235   -0.05942   -0.00559
 15 Pd    0.02041    0.00199   -0.03382
 16 Pd    0.02532   -0.03146   -0.05353
 17 Pd   -0.00182    0.03392   -0.02782
 18 Pd   -0.01092   -0.00500    0.00260
 19 Au    0.00362    0.01379   -0.12897
 20 Pd   -0.00870    0.04757    0.02696
 21 Au    0.08790   -0.03665   -0.00030
 22 Pd    0.02394    0.02497    0.03643
 23 Pd   -0.03010   -0.02226    0.04437
 24 Pd    0.02087    0.00572   -0.07019
 25 Pd    0.05052    0.08177   -0.07291
 26 Au   -0.01163   -0.01300   -0.00475
 27 Pd    0.00214    0.01976    0.06443
 28 Pd   -0.01963   -0.00117    0.03367
 29 Pd   -0.00436    0.00948    0.04039
 30 Pd    0.01412    0.01670    0.03027
 31 Pd   -0.00093    0.00368   -0.01199
 32 Pd    0.00638    0.01087   -0.02616
 33 Pd   -0.00424    0.01139   -0.03146
 34 Pd   -0.02276    0.00255   -0.00669
 35 Pd   -0.02080   -0.01224    0.05933
 36 Pd    0.00189    0.00270    0.01440
 37 Pd   -0.03186   -0.00157    0.03790
 38 Au   -0.02230   -0.05158   -0.05216
 39 Pd   -0.00032    0.02887   -0.03079
 40 Pd    0.04502   -0.02720    0.04407
 41 Au    0.01886    0.03387    0.03353
 42 Pd   -0.01536    0.01045    0.11696
 43 Au   -0.01064    0.01092    0.06831
 44 Pd   -0.02734    0.02167    0.01293
 45 Au    0.03355   -0.03992    0.09500
 46 Pd    0.01297    0.00379    0.04643
 47 Pd    0.00202    0.00297    0.00315
 48 Au    0.00400    0.00070   -0.14032
 49 Pd   -0.00946    0.02033   -0.03235
 50 Pd    0.00065   -0.01525   -0.03914
 51 Pd   -0.06045   -0.00163    0.02021
 52 Pd   -0.01213    0.05360    0.00897
 53 Au   -0.01913   -0.01311   -0.07412
 54 Pd   -0.00272    0.07911   -0.07591
 55 Pd    0.01136   -0.02748    0.04880
 56 Pd    0.00216   -0.02064   -0.03714
 57 Au   -0.03936    0.02754    0.04015
 58 Pd   -0.02155   -0.00959   -0.04038
 59 Pd   -0.01305    0.03149    0.08613
 60 Pd   -0.00744    0.04011   -0.00454
 61 Pd    0.02134    0.01837    0.04680
 62 Pd    0.00602   -0.03303    0.00208

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.678504    0.020547    9.987184    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.106695    2.484058   10.012744    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.526099    0.029610    9.865182    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.970383    2.497835   10.006195    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370636    3.307952   12.319760    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.939575    0.860842   12.296565    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543468    3.284892   12.310507    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122047    0.853791   12.313751    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.531273    1.667399   14.620603    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.983525    4.111124   14.657621    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.386120    1.674006   14.653232    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.779153    4.121792   14.677539    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.197349    4.902880   16.907873    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.829528    2.452317   16.940024    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.944498    2.432037   16.943780    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.545546    4.915403   10.020933    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.948713    7.356486    9.981269    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.381006    4.919559   10.006508    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.765821    7.337632    9.968694    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.195668    8.171113   12.302850    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.784198    5.687907   12.344531    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.355832    8.179057   12.314870    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.961614    5.705153   12.320386    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.398662    6.506130   14.691323    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.768171    8.998268   14.663719    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.198907    6.524375   14.644553    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.625670    9.008522   14.672371    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.395960    0.001613   16.994510    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.613300    7.368208   16.970747    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.521475    0.015374   16.976870    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.800763    7.383965   16.914910    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.393490    0.022544    9.960717    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.797986    2.486131    9.989609    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.880599   -0.006418    9.972583    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.284335    2.462189   10.020160    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.695761    3.282488   12.311322    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.290142    0.842942   12.311470    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.215194    3.292513   12.321202    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.816244    0.842519   12.293819    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.222432    1.660685   14.635241    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.608470    4.094207   14.621195    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.694132    1.647207   14.649251    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.124093    4.086553   14.607954    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.574920    4.899224   17.026969    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.129077    2.436270   16.964182    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.680895    4.902060   17.047664    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.260903    2.447532   16.965262    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.201948    4.891174   10.012214    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.642534    7.332427    9.842129    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.710286    4.894697   10.005521    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.162000    7.356513    9.974463    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.554778    8.178193   12.301665    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.131163    5.700900   12.303560    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.074843    8.169088   12.295398    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.634476    5.696428   12.321952    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.041887    6.515003   14.643284    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.500402    9.019868   14.662936    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.550075    6.548371   14.634547    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.960655    9.015751   14.640713    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.694126   -0.006003   16.973887    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.977161    7.414913   16.930388    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.872797    0.009409   16.959609    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.117391    7.396386   16.966200    ( 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 15:53:11  -181.901629  -2.52
iter:   2 15:55:45  -182.571192  -2.69  -2.39
iter:   3 15:58:17  -182.216035  -2.92  -2.27
iter:   4 16:00:47  -181.238186  -3.68  -2.30
iter:   5 16:03:17  -181.224520  -4.48  -3.05
iter:   6 16:05:46  -181.219392c -4.62  -3.16
iter:   7 16:08:16  -181.215643c -4.98  -3.23
iter:   8 16:10:48  -181.213381c -4.86  -3.36
iter:   9 16:13:19  -181.213591c -5.51  -3.52
iter:  10 16:15:49  -181.214156c -5.67  -3.52
iter:  11 16:18:20  -181.212532c -5.74  -3.55
iter:  12 16:20:52  -181.212339c -5.86  -3.67
iter:  13 16:23:24  -181.211742c -5.97  -3.88
iter:  14 16:25:55  -181.211690c -6.45  -3.92
iter:  15 16:28:28  -181.211636c -6.72  -4.01c
iter:  16 16:31:02  -181.211665c -6.74  -4.06c
iter:  17 16:33:35  -181.211374c -6.63  -4.00
iter:  18 16:36:07  -181.211425c -6.62  -4.22c
iter:  19 16:38:35  -181.211353c -7.18  -4.34c
iter:  20 16:41:08  -181.211373c -7.32  -4.42c
iter:  21 16:43:41  -181.211406c -7.37  -4.50c
iter:  22 16:46:14  -181.211428c -7.63c -4.58c

Converged after 22 iterations.

Dipole moment: (-27.877669, -2.464347, 0.066763) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -322.038270
Potential:      +48.982323
External:        +0.000000
XC:             +98.358720
Entropy (-ST):   -3.531823
Local:           -4.748289
--------------------------
Free energy:   -182.977339
Extrapolated:  -181.211428

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50572    1.38575
  0   473     -0.49607    1.34395
  0   474     -0.48597    1.29868
  0   475     -0.46211    1.18657

  1   472     -0.47309    1.23894
  1   473     -0.44978    1.12645
  1   474     -0.43359    1.04614
  1   475     -0.40242    0.89077


Fermi level: -0.42436

No gap

Forces in eV/Ang:
  0 Pd    0.02280   -0.02404    0.01639
  1 Pd    0.02426   -0.02845   -0.00663
  2 Au    0.00711    0.01089   -0.04611
  3 Pd   -0.00326   -0.03597   -0.00868
  4 Pd   -0.00894   -0.03682    0.01265
  5 Pd   -0.00946   -0.04632   -0.07054
  6 Pd   -0.00460   -0.01438    0.04785
  7 Pd    0.01667   -0.04602   -0.02786
  8 Pd    0.00206   -0.03628   -0.01035
  9 Pd   -0.04724   -0.05355    0.06675
 10 Au   -0.04190   -0.06185    0.01542
 11 Pd    0.00908   -0.01507    0.00035
 12 Pd    0.03312    0.01973    0.03185
 13 Pd   -0.02913   -0.03982    0.03182
 14 Pd    0.00453   -0.02244    0.00937
 15 Pd    0.00461    0.00625   -0.02918
 16 Pd    0.02812    0.01961    0.00714
 17 Pd    0.00757    0.00816    0.00018
 18 Pd    0.01878    0.02422   -0.01838
 19 Au    0.02374    0.02793   -0.07669
 20 Pd    0.02335    0.03991    0.00995
 21 Au   -0.00896   -0.00370   -0.02638
 22 Pd   -0.00758    0.04757    0.02929
 23 Pd   -0.01474    0.04631    0.00016
 24 Pd    0.05677    0.02694   -0.04917
 25 Pd    0.03608    0.05264   -0.06621
 26 Au   -0.00267   -0.01712    0.00583
 27 Pd   -0.01062   -0.01219   -0.01603
 28 Pd    0.01567    0.00138   -0.01053
 29 Pd    0.01035   -0.02538   -0.02772
 30 Pd    0.01349    0.02200    0.02916
 31 Pd   -0.00974   -0.00491   -0.02104
 32 Pd   -0.00927   -0.02705   -0.00025
 33 Pd   -0.01974    0.00379    0.01341
 34 Pd   -0.01568    0.00128   -0.00898
 35 Pd    0.02048    0.02016    0.04476
 36 Pd   -0.00237   -0.06126   -0.00148
 37 Pd   -0.01724    0.03238    0.01998
 38 Au   -0.00878   -0.05868   -0.06150
 39 Pd   -0.01300   -0.03413    0.00627
 40 Pd    0.01475    0.05996    0.02154
 41 Au    0.05306   -0.05354   -0.00081
 42 Pd    0.00942    0.00186    0.07018
 43 Au   -0.00491    0.00495    0.04322
 44 Pd   -0.00111    0.01852    0.02830
 45 Au   -0.00999    0.00865    0.04706
 46 Pd    0.02221    0.01249    0.04811
 47 Pd    0.00904    0.03507   -0.00052
 48 Au    0.00895    0.01910   -0.07255
 49 Pd   -0.01241    0.03091   -0.02075
 50 Pd   -0.03609    0.01462   -0.01738
 51 Pd   -0.02154    0.00079   -0.00908
 52 Pd   -0.02161    0.05095    0.03247
 53 Au    0.00795   -0.02408   -0.02543
 54 Pd    0.00274    0.03104   -0.03148
 55 Pd   -0.01119    0.05002    0.00685
 56 Pd   -0.03876   -0.03836   -0.01928
 57 Au   -0.03400    0.04410   -0.00352
 58 Pd   -0.01332    0.00628   -0.02273
 59 Pd    0.01391    0.02636    0.01778
 60 Pd   -0.02278    0.01027    0.02415
 61 Pd   -0.00786   -0.00392   -0.00638
 62 Pd   -0.01152   -0.00854   -0.00223

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.679716    0.019615    9.987955    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108301    2.484075   10.012451    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.525993    0.029916    9.843135    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.971447    2.499497   10.004668    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370177    3.304264   12.324152    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937557    0.853398   12.284276    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544340    3.284770   12.316234    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125607    0.847151   12.307515    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.531506    1.665132   14.617667    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.978092    4.107988   14.672324    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.382524    1.665669   14.653343    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776692    4.119799   14.684172    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.198765    4.903293   16.907960    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.830226    2.446285   16.944670    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.943346    2.424048   16.945174    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.547527    4.916105   10.018300    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.952015    7.356117    9.977894    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.382143    4.922324   10.005885    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.766007    7.337911    9.964085    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.201530    8.174126   12.282839    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.785203    5.690867   12.349410    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.356086    8.175877   12.312319    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.961882    5.709347   12.326429    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.396793    6.506390   14.698114    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.771957    9.001288   14.657358    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.204100    6.531080   14.634556    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.626359    9.007758   14.672205    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.396643    0.001451   16.999799    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.612560    7.367177   16.973765    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.520478    0.014853   16.978606    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.803653    7.388241   16.916658    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.392704    0.022983    9.954234    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.797402    2.486814    9.987419    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.880073   -0.006634    9.969352    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.281579    2.463090   10.020946    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.696858    3.284347   12.318395    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.291131    0.838060   12.312236    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.210770    3.296530   12.325839    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.813740    0.836466   12.285761    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.220990    1.659918   14.633648    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.610640    4.099345   14.626215    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.699061    1.642782   14.652955    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.125174    4.088651   14.621303    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.575627    4.900054   17.040261    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.128080    2.437986   16.969217    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.680998    4.899944   17.065286    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.262610    2.448297   16.973857    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.201918    4.893469   10.013517    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.643456    7.333226    9.815077    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.709245    4.897199   10.002336    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.161581    7.356223    9.967555    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.552640    8.177384   12.299206    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.129646    5.704925   12.306500    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.071119    8.165674   12.286507    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.634659    5.702994   12.313748    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.040326    6.515155   14.648322    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.496274    9.018233   14.660763    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.545703    6.550037   14.638189    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.959937    9.017547   14.636201    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.694438   -0.001471   16.981798    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.975264    7.421628   16.930961    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.873729    0.010892   16.962254    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.116074    7.394630   16.967521    ( 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 16:49:57  -181.995639  -2.77
iter:   2 16:52:31  -187.650016  -2.38  -2.36
iter:   3 16:55:05  -181.479885  -2.77  -1.95
iter:   4 16:57:39  -181.249241  -3.60  -2.67
iter:   5 17:00:08  -181.240594c -4.24  -3.14
iter:   6 17:02:43  -181.232727c -4.87  -3.17
iter:   7 17:05:16  -181.230566c -5.10  -3.34
iter:   8 17:07:51  -181.229214c -5.19  -3.48
iter:   9 17:10:24  -181.228694c -5.67  -3.59
iter:  10 17:12:58  -181.228210c -5.99  -3.69
iter:  11 17:15:31  -181.228049c -5.75  -3.79
iter:  12 17:18:02  -181.228131c -6.13  -3.99
iter:  13 17:20:34  -181.227646c -6.44  -3.83
iter:  14 17:23:07  -181.227605c -6.61  -4.11c
iter:  15 17:25:40  -181.227416c -6.75  -4.25c
iter:  16 17:28:14  -181.227310c -6.76  -4.26c
iter:  17 17:30:47  -181.227321c -7.16  -4.47c
iter:  18 17:33:21  -181.227279c -7.42c -4.58c

Converged after 18 iterations.

Dipole moment: (-28.161615, -3.162962, 0.066247) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -325.440428
Potential:      +51.754966
External:        +0.000000
XC:             +98.958985
Entropy (-ST):   -3.524824
Local:           -4.738390
--------------------------
Free energy:   -182.989691
Extrapolated:  -181.227279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50886    1.38775
  0   473     -0.49826    1.34184
  0   474     -0.48824    1.29683
  0   475     -0.46405    1.18302

  1   472     -0.47531    1.23682
  1   473     -0.45226    1.12548
  1   474     -0.43554    1.04254
  1   475     -0.40380    0.88439


Fermi level: -0.42703

No gap

Forces in eV/Ang:
  0 Pd    0.01463   -0.01440    0.00505
  1 Pd    0.01241   -0.01945    0.01725
  2 Au    0.00716    0.02094   -0.02354
  3 Pd   -0.00988   -0.03683    0.00280
  4 Pd   -0.02571   -0.00775    0.00872
  5 Pd   -0.00086   -0.00444   -0.02919
  6 Pd   -0.01247    0.00029    0.02629
  7 Pd   -0.00593    0.00008   -0.01291
  8 Pd    0.00015   -0.03662   -0.00388
  9 Pd   -0.01168   -0.03450    0.00926
 10 Au   -0.01621   -0.01492   -0.00247
 11 Pd    0.00674   -0.00184   -0.01613
 12 Pd    0.03213    0.03349    0.02060
 13 Pd   -0.03217   -0.02564    0.00908
 14 Pd    0.00007    0.00147    0.02259
 15 Pd   -0.00466    0.00648    0.01436
 16 Pd    0.00329    0.02511    0.02033
 17 Pd    0.00335   -0.01028    0.03643
 18 Pd    0.02286    0.02447   -0.02755
 19 Au   -0.00964    0.01677   -0.02456
 20 Pd    0.00336    0.02416   -0.00840
 21 Au    0.00519    0.00243   -0.00760
 22 Pd   -0.01634   -0.00571    0.01591
 23 Pd    0.00142    0.04974   -0.01904
 24 Pd    0.04180   -0.01120   -0.02699
 25 Pd   -0.01376    0.01889   -0.01317
 26 Au   -0.01534   -0.02392   -0.01170
 27 Pd   -0.01551   -0.03234   -0.02785
 28 Pd    0.02167    0.00380   -0.02104
 29 Pd    0.01263   -0.02698   -0.04049
 30 Pd    0.00650    0.01781    0.00233
 31 Pd   -0.00998   -0.01197   -0.03762
 32 Pd   -0.00686   -0.02124    0.01408
 33 Pd   -0.00801   -0.00045    0.01361
 34 Pd    0.00250    0.00006    0.01926
 35 Pd    0.01811    0.00964    0.02003
 36 Pd   -0.00890   -0.01377   -0.00461
 37 Pd    0.01592    0.00157    0.00468
 38 Au    0.00707   -0.01901   -0.01484
 39 Pd    0.00289   -0.02622    0.01846
 40 Pd    0.01313    0.02708    0.00518
 41 Au    0.01027   -0.01075   -0.01610
 42 Pd   -0.00398   -0.00942    0.02885
 43 Au   -0.00595    0.00951    0.02850
 44 Pd    0.01669    0.00753    0.02590
 45 Au   -0.01129    0.03033    0.01418
 46 Pd    0.01021    0.00851    0.00613
 47 Pd    0.00525    0.02816   -0.00246
 48 Au    0.01035    0.02014   -0.03636
 49 Pd    0.00184    0.01049    0.00507
 50 Pd   -0.02678    0.01567   -0.00216
 51 Pd   -0.01634   -0.00530   -0.01199
 52 Pd   -0.00705    0.00839    0.01881
 53 Au    0.02944   -0.01599   -0.00605
 54 Pd    0.01172   -0.01664   -0.00021
 55 Pd   -0.00757    0.04792   -0.01147
 56 Pd   -0.01658   -0.03543   -0.01169
 57 Au   -0.00529    0.03257   -0.00282
 58 Pd   -0.00890   -0.00804    0.01350
 59 Pd    0.01831    0.00032   -0.02164
 60 Pd   -0.01804   -0.00246    0.02478
 61 Pd   -0.01418   -0.01409   -0.03067
 62 Pd   -0.01233    0.00383    0.00780

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.681737    0.017913    9.988525    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110024    2.482334   10.014705    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.526794    0.031942    9.831525    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.970675    2.496485   10.004465    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.366938    3.302267   12.327279    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937013    0.849960   12.276791    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543339    3.285249   12.320995    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.126088    0.844853   12.303487    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.531710    1.660082   14.616136    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.975187    4.103704   14.678612    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.380033    1.661183   14.652045    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.775984    4.118613   14.685107    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.202676    4.907335   16.910045    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.827078    2.441258   16.947283    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.942720    2.421064   16.948711    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.547742    4.917090   10.019724    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.953234    7.358627    9.978638    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.382835    4.922090   10.010342    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.768828    7.340828    9.959068    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.202766    8.177175   12.271702    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.785331    5.694799   12.350174    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.357821    8.174714   12.311083    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.960145    5.709250   12.330672    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.396221    6.511892   14.698513    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.777657    9.000435   14.651757    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.203838    6.535608   14.629860    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.624895    9.004867   14.669620    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.395113   -0.002481   16.999140    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.614665    7.367106   16.972825    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.521440    0.011823   16.974994    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.805503    7.391915   16.917235    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.391087    0.021473    9.947009    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796542    2.485113    9.988231    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.879335   -0.006875    9.969144    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.281031    2.463477   10.024099    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.699077    3.285671   12.323248    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.290486    0.835863   12.312219    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.211169    3.297273   12.328173    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.813330    0.832699   12.282297    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.221043    1.657169   14.634898    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.613447    4.103167   14.629041    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.700968    1.641183   14.652704    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.124740    4.088634   14.630156    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.574867    4.901857   17.048574    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.129669    2.439500   16.974097    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.680372    4.902618   17.073639    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.264325    2.449477   16.977186    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.202409    4.897371   10.013755    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.644839    7.336178    9.800429    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.709336    4.898970   10.002040    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.158708    7.357745    9.964491    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.549870    8.176371   12.296867    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.128642    5.706606   12.309457    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.072257    8.163004   12.282041    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.636216    5.703739   12.310321    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.039109    6.520027   14.649223    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.492994    9.014069   14.658305    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.543848    6.553495   14.640080    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958868    9.017083   14.636354    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.696579    0.000072   16.982275    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.972474    7.424007   16.933862    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.872592    0.009873   16.959796    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.114246    7.394112   16.969189    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:37:03  -181.510435  -3.12
iter:   2 17:39:36  -183.268224  -2.86  -2.59
iter:   3 17:42:08  -181.381052  -3.19  -2.17
iter:   4 17:44:43  -181.241036  -4.18  -2.77
iter:   5 17:47:18  -181.238956c -4.84  -3.36
iter:   6 17:49:56  -181.236515c -5.28  -3.42
iter:   7 17:52:32  -181.235554c -5.43  -3.53
iter:   8 17:55:08  -181.235073c -5.56  -3.68
iter:   9 17:57:42  -181.234820c -6.19  -3.81
iter:  10 18:00:18  -181.234966c -6.31  -3.89
iter:  11 18:02:52  -181.234882c -6.13  -3.89
iter:  12 18:05:26  -181.234552c -6.51  -3.94
iter:  13 18:08:00  -181.234459c -6.61  -4.16c
iter:  14 18:10:34  -181.234460c -7.07  -4.18c
iter:  15 18:13:10  -181.234408c -7.23  -4.29c
iter:  16 18:15:45  -181.234375c -7.16  -4.35c
iter:  17 18:18:20  -181.234350c -7.13  -4.40c
iter:  18 18:20:53  -181.234332c -7.34  -4.53c
iter:  19 18:23:26  -181.234310c -7.83c -4.63c

Converged after 19 iterations.

Dipole moment: (-28.059595, -3.100522, 0.066230) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -326.701727
Potential:      +52.813021
External:        +0.000000
XC:             +99.169218
Entropy (-ST):   -3.522763
Local:           -4.753439
--------------------------
Free energy:   -182.995692
Extrapolated:  -181.234310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50956    1.38947
  0   473     -0.49921    1.34473
  0   474     -0.48881    1.29812
  0   475     -0.46369    1.17985

  1   472     -0.47545    1.23611
  1   473     -0.45278    1.12661
  1   474     -0.43619    1.04433
  1   475     -0.40352    0.88156


Fermi level: -0.42732

No gap

Forces in eV/Ang:
  0 Pd    0.00626   -0.00222   -0.00425
  1 Pd    0.00138   -0.00215    0.01892
  2 Au    0.00173    0.01468   -0.01726
  3 Pd   -0.00681   -0.01153    0.00415
  4 Pd   -0.00511    0.00386    0.00629
  5 Pd    0.00141   -0.00125   -0.01455
  6 Pd   -0.01202   -0.00299    0.01734
  7 Pd   -0.00692    0.01119   -0.00632
  8 Pd   -0.00487   -0.01693    0.00232
  9 Pd   -0.00247    0.00112    0.01139
 10 Au    0.00250   -0.00053    0.00237
 11 Pd    0.01219    0.00876   -0.00488
 12 Pd    0.01334    0.01595   -0.00388
 13 Pd   -0.01384   -0.00728   -0.01161
 14 Pd    0.00155    0.00545    0.01217
 15 Pd   -0.00183    0.00507    0.02826
 16 Pd   -0.00224    0.00772    0.02167
 17 Pd    0.00052   -0.00750    0.04164
 18 Pd    0.01274    0.01173   -0.03008
 19 Au    0.00990   -0.00438   -0.01469
 20 Pd    0.00348   -0.00387   -0.00775
 21 Au   -0.01695    0.00535   -0.00190
 22 Pd   -0.00858   -0.00751    0.01707
 23 Pd   -0.00237    0.01420   -0.01203
 24 Pd    0.00192   -0.00562   -0.01721
 25 Pd   -0.01866   -0.01926   -0.00259
 26 Au   -0.00231   -0.00986   -0.03426
 27 Pd   -0.01379   -0.02437   -0.02932
 28 Pd    0.01020    0.00391   -0.01442
 29 Pd    0.00779   -0.01268   -0.02924
 30 Pd   -0.00047    0.00879   -0.00881
 31 Pd   -0.00322   -0.00667   -0.03340
 32 Pd   -0.00121   -0.00232    0.02131
 33 Pd    0.00114    0.00327    0.00409
 34 Pd    0.00709    0.00478    0.02554
 35 Pd    0.00915    0.00585    0.00674
 36 Pd   -0.00315   -0.00517    0.00278
 37 Pd    0.00581    0.00212    0.00681
 38 Au    0.00159    0.01021    0.00581
 39 Pd   -0.00112   -0.00369    0.01527
 40 Pd   -0.00566    0.01557    0.00887
 41 Au   -0.00182   -0.00463   -0.00344
 42 Pd    0.00185    0.00203    0.02515
 43 Au   -0.00078    0.00813    0.00618
 44 Pd    0.01004    0.00127    0.01213
 45 Au   -0.00309    0.01736   -0.00288
 46 Pd   -0.00175    0.00796   -0.01165
 47 Pd    0.00268    0.01250    0.00221
 48 Au    0.00478    0.00722   -0.01202
 49 Pd    0.00322    0.00137    0.01326
 50 Pd   -0.00924    0.00207   -0.00693
 51 Pd    0.01416   -0.00831   -0.00573
 52 Pd   -0.00040   -0.01181    0.01683
 53 Au   -0.00333   -0.00363   -0.01074
 54 Pd   -0.00288   -0.00841    0.00833
 55 Pd   -0.00494    0.00945   -0.01299
 56 Pd   -0.00879   -0.00879   -0.00854
 57 Au    0.01174   -0.01170    0.00816
 58 Pd    0.00762   -0.00315    0.00634
 59 Pd    0.01126   -0.00456   -0.03387
 60 Pd   -0.00383   -0.00525    0.01947
 61 Pd   -0.00890   -0.00468   -0.02576
 62 Pd   -0.00542    0.00454    0.01536

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    60.794    60.794   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    254.000   254.000   1.1% |
Hamiltonian:                                38.295     0.171   0.0% |
 Atomic:                                    10.127     8.803   0.0% |
  XC Correction:                             1.324     1.324   0.0% |
 Calculate atomic Hamiltonians:             21.239    21.239   0.1% |
 Communicate:                                0.022     0.022   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.081     0.081   0.0% |
 XC 3D grid:                                 6.653     6.653   0.0% |
LCAO initialization:                       247.214     0.341   0.0% |
 LCAO eigensolver:                          10.302     0.004   0.0% |
  Calculate projections:                     0.177     0.177   0.0% |
  DenseAtomicCorrection:                     0.115     0.115   0.0% |
  Distribute overlap matrix:                 0.024     0.024   0.0% |
  Orbital Layouts:                           2.014     2.014   0.0% |
  Potential matrix:                          7.874     7.874   0.0% |
  Sum over cells:                            0.094     0.094   0.0% |
 LCAO to grid:                             234.575   234.575   1.0% |
 Set positions (LCAO WFS):                   1.996     0.452   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.152     1.152   0.0% |
  ST tci:                                    0.314     0.314   0.0% |
  mktci:                                     0.075     0.075   0.0% |
PWDescriptor:                                0.963     0.963   0.0% |
Redistribute:                                0.071     0.071   0.0% |
SCF-cycle:                               23155.644   758.760   3.2% ||
 Davidson:                               19906.241  3559.218  14.9% |-----|
  Apply H:                                1609.804  1577.726   6.6% |--|
   HMM T:                                   32.079    32.079   0.1% |
  Subspace diag:                          3044.999     0.049   0.0% |
   calc_h_matrix:                         2174.154   579.825   2.4% ||
    Apply H:                              1594.329  1561.906   6.5% |--|
     HMM T:                                 32.423    32.423   0.1% |
   diagonalize:                             62.488    62.488   0.3% |
   rotate_psi:                             808.309   808.309   3.4% ||
  calc. matrices:                         6790.634  3564.405  14.9% |-----|
   Apply H:                               3226.229  3162.294  13.3% |----|
    HMM T:                                  63.936    63.936   0.3% |
  diagonalize:                            3241.372  3241.372  13.6% |----|
  rotate_psi:                             1660.213  1660.213   7.0% |--|
 Density:                                 1648.972     0.010   0.0% |
  Atomic density matrices:                   3.134     3.134   0.0% |
  Mix:                                     655.875   655.875   2.8% ||
  Multipole moments:                         0.191     0.191   0.0% |
  Pseudo density:                          989.762   989.753   4.2% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              777.457     3.509   0.0% |
  Atomic:                                   91.105    58.834   0.2% |
   XC Correction:                           32.270    32.270   0.1% |
  Calculate atomic Hamiltonians:           516.771   516.771   2.2% ||
  Communicate:                               0.271     0.271   0.0% |
  Poisson:                                   1.724     1.724   0.0% |
  XC 3D grid:                              164.078   164.078   0.7% |
 Orthonormalize:                            64.215     0.003   0.0% |
  calc_s_matrix:                            11.660    11.660   0.0% |
  inverse-cholesky:                          0.861     0.861   0.0% |
  projections:                              35.225    35.225   0.1% |
  rotate_psi_s:                             16.465    16.465   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      90.039    90.039   0.4% |
-------------------------------------------------------------------
Total:                                             23847.021 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 18:24:09 2023
