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

User:   lacmarco@node054.cluster
Date:   Mon Mar 27 12:44:10 2023
Arch:   x86_64
Pid:    88281
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: 252.08 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     Au     Pd               
                 Pd     Pd    Pd     PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Pd     Pd    AAu    PPd    Au     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PAu    PPd    PPd    Pd                
                                                            
                Pd    APd    PAu    PAu    Pd               
           Pd    APd    PPd    APd    Au                    
                                                            
            Pd     Pd     Pd     Pd                         
       Au     Pd     Pd     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 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 Au     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 Au     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    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 Pd    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 Pd     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 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 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au    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 Au     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 Au    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 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     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 Pd     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 Au    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 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     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 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 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 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 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 12:51:21  -236.436507
iter:   2 12:53:41  -219.335989  -1.30  -1.20
iter:   3 12:56:09  -210.365726  -1.41  -1.27
iter:   4 12:58:41  -235.124675  -0.78  -1.33
iter:   5 13:01:03  -196.578685  -1.02  -1.37
iter:   6 13:03:57  -187.678063  -1.89  -1.75
iter:   7 13:06:46  -184.567317  -2.29  -1.81
iter:   8 13:09:16  -183.509536  -2.02  -1.88
iter:   9 13:11:54  -182.943357  -2.41  -1.97
iter:  10 13:14:28  -182.337511  -2.82  -2.04
iter:  11 13:17:07  -182.354663  -3.17  -2.13
iter:  12 13:19:42  -182.202887c -3.16  -2.17
iter:  13 13:22:25  -182.089603c -3.12  -2.26
iter:  14 13:25:05  -181.943716c -3.29  -2.36
iter:  15 13:28:11  -182.043327c -3.58  -2.54
iter:  16 13:30:45  -181.809560c -3.63  -2.47
iter:  17 13:33:20  -181.808120c -3.76  -2.72
iter:  18 13:35:54  -181.782008c -3.90  -2.79
iter:  19 13:38:33  -181.758943c -4.38  -2.93
iter:  20 13:41:11  -181.753798c -4.47  -3.05
iter:  21 13:43:56  -181.759822c -4.81  -3.15
iter:  22 13:46:30  -181.750272c -4.75  -3.10
iter:  23 13:49:04  -181.748492c -5.13  -3.26
iter:  24 13:51:42  -181.752464c -5.21  -3.34
iter:  25 13:54:19  -181.747810c -5.58  -3.32
iter:  26 13:56:55  -181.748490c -5.68  -3.45
iter:  27 13:59:36  -181.748563c -5.47  -3.51
iter:  28 14:02:13  -181.747891c -5.94  -3.56
iter:  29 14:04:52  -181.747452c -6.15  -3.64
iter:  30 14:07:33  -181.747886c -6.10  -3.75
iter:  31 14:10:09  -181.747330c -6.18  -3.79
iter:  32 14:13:36  -181.747464c -6.38  -3.82
iter:  33 14:16:33  -181.747288c -6.43  -4.00
iter:  34 14:19:14  -181.747465c -6.55  -4.05c
iter:  35 14:21:59  -181.747054c -6.51  -4.03c
iter:  36 14:24:45  -181.747070c -7.09  -4.32c
iter:  37 14:27:36  -181.746939c -7.38  -4.42c
iter:  38 14:30:18  -181.746991c -7.80c -4.37c

Converged after 38 iterations.

Dipole moment: (-32.335974, -0.103563, 0.075343) |e|*Ang

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

Kinetic:       -311.485999
Potential:      +38.877515
External:        +0.000000
XC:             +97.314776
Entropy (-ST):   -3.620573
Local:           -4.642997
--------------------------
Free energy:   -183.557277
Extrapolated:  -181.746991

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50450    1.41550
  0   473     -0.49144    1.36005
  0   474     -0.47764    1.29857
  0   475     -0.46401    1.23527

  1   472     -0.45988    1.21570
  1   473     -0.44228    1.13038
  1   474     -0.43867    1.11258
  1   475     -0.39716    0.90579


Fermi level: -0.41605

No gap

Forces in eV/Ang:
  0 Pd    0.12479   -0.00072    0.10353
  1 Pd    0.07181   -0.12284    0.11331
  2 Pd    0.00165   -0.00192    0.15987
  3 Pd   -0.13361   -0.17588   -0.03725
  4 Au   -0.37387   -0.24613    0.04547
  5 Pd   -0.02907   -0.20722   -0.08346
  6 Pd   -0.10108   -0.01486   -0.26625
  7 Pd   -0.07313   -0.06562   -0.09404
  8 Au    0.11417   -0.01714   -0.19000
  9 Pd    0.15414    0.29325    0.31892
 10 Pd    0.08999   -0.14462    0.16123
 11 Au   -0.23205    0.23194    0.73880
 12 Pd    0.19000   -0.06706   -0.09245
 13 Pd    0.04253   -0.16731   -0.12607
 14 Pd    0.11423    0.08429   -0.07811
 15 Pd    0.04317   -0.09721    0.02690
 16 Pd    0.14992    0.00894    0.05136
 17 Au   -0.20254    0.15316   -0.63229
 18 Pd   -0.00608    0.23709    0.07970
 19 Pd    0.00826    0.00855    0.08576
 20 Pd   -0.01299    0.55413    0.24773
 21 Pd    0.02719    0.03957    0.03310
 22 Pd   -0.15594    0.23114    0.24093
 23 Pd   -0.21170   -0.03955    0.06281
 24 Pd   -0.23264   -0.11984   -0.39623
 25 Pd    0.12188    0.03449   -0.13606
 26 Pd    0.21718   -0.20481   -0.22040
 27 Pd    0.15800    0.01182   -0.08985
 28 Pd    0.19620   -0.13739   -0.05813
 29 Au    0.11351    0.06801    0.63656
 30 Au   -0.14379   -0.22812    0.25772
 31 Pd   -0.18629    0.09211    0.05149
 32 Pd   -0.06868   -0.22337   -0.22826
 33 Au    0.09314    0.15576   -0.45945
 34 Pd    0.13499   -0.17949   -0.10943
 35 Pd    0.09346   -0.18345    0.07407
 36 Pd    0.21304   -0.08860    0.25279
 37 Au    0.38874   -0.26540    0.03235
 38 Pd   -0.10757   -0.24301    0.22971
 39 Pd    0.09435   -0.23096    0.12953
 40 Pd    0.06089    0.04689    0.10225
 41 Pd   -0.27397   -0.14626   -0.03864
 42 Au   -0.09780    0.22289    0.01708
 43 Pd   -0.00327    0.06848   -0.09026
 44 Pd   -0.15001    0.08117    0.18884
 45 Pd   -0.07906    0.05428    0.02538
 46 Pd   -0.00088   -0.02116   -0.09102
 47 Au    0.01769    0.15653   -0.64861
 48 Pd   -0.14183    0.23485    0.04621
 49 Au    0.11344   -0.15545   -0.47277
 50 Au   -0.00578    0.02128   -0.45527
 51 Pd    0.12453   -0.06198    0.39033
 52 Pd    0.12063    0.01745    0.22704
 53 Pd   -0.14010    0.08085    0.25827
 54 Pd    0.05505    0.29757    0.35475
 55 Pd   -0.08541    0.14492   -0.04952
 56 Pd   -0.00724    0.00881   -0.06278
 57 Pd    0.15098    0.11243    0.01966
 58 Pd   -0.01574   -0.01690   -0.05081
 59 Pd   -0.22801    0.08169   -0.05109
 60 Pd   -0.13845    0.04181   -0.22563
 61 Pd    0.01058   -0.01757   -0.12441
 62 Pd    0.01396    0.01398   -0.13028

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.714751   -0.000072   10.010353    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128217    2.445088   10.011331    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539965   -0.000192   10.015987    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945204    2.439784    9.996275    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.339943    3.251883   12.321379    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955658    0.798402   12.308487    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529693    3.275010   12.290207    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.113723    0.812562   12.307428    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.551217    1.636534   14.614665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.973979    4.124945   14.665557    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386328    1.623786   14.649789    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.772889    4.118814   14.707545    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.233858    4.908038   16.941253    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800346    2.440641   16.937891    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.969988    2.465801   16.942687    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544117    4.905024   10.002690    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.973557    7.373010   10.005136    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.357075    4.930060    9.936771    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.795485    7.395826   10.007970    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.215684    8.192095   12.325409    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.794794    5.789281   12.341606    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.380049    8.195197   12.320142    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.942971    5.756982   12.340925    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.356159    6.549037   14.639946    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.772830    8.998380   14.594042    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.227046    6.556441   14.620059    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.655340    8.989883   14.611625    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.393129    0.001182   16.941512    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.653243    7.358377   16.944685    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.551151    0.006801   17.014154    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.781715    7.349304   16.976270    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.358700    0.009211   10.005149    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789225    2.435035    9.977174    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.874057    0.015576    9.954055    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.297007    2.439423    9.989057    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.711618    3.258151   12.324240    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.304812    0.810264   12.342111    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.253732    3.249956   12.320068    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.785337    0.794823   12.339803    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.224293    1.615152   14.646619    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.639712    4.100309   14.643890    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.674874    1.623622   14.629801    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.111256    4.117909   14.635373    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539474    4.921592   16.941472    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.106035    2.465489   16.969382    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.694366    4.920172   16.953035    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283419    2.455257   16.941395    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.216627    4.930398    9.935139    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.619440    7.395601   10.004621    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.713616    4.899199    9.952723    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.120458    7.374244    9.954473    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.552254    8.185042   12.355865    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.133099    5.735613   12.339537    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.038377    8.199326   12.342659    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.639128    5.763625   12.352308    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.043846    6.567484   14.628714    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.470428    9.011245   14.627387    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.554899    6.564235   14.635631    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.956991    9.008674   14.628584    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.679471    0.008169   16.945389    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.944720    7.376297   16.927935    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.865801   -0.001757   16.938057    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.122432    7.373515   16.937470    ( 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 14:34:09  -194.607615  -1.38
iter:   2 14:36:53  -220.019795  -1.29  -1.79
iter:   3 14:39:51  -185.516409  -1.84  -1.57
iter:   4 14:42:42  -182.977456  -2.47  -2.12
iter:   5 14:45:33  -182.539456  -2.86  -2.35
iter:   6 14:48:29  -182.372076  -3.16  -2.42
iter:   7 14:51:14  -182.209442c -3.58  -2.50
iter:   8 14:54:01  -182.146137c -3.62  -2.64
iter:   9 14:56:53  -182.123226c -3.65  -2.79
iter:  10 14:59:46  -182.113282c -4.31  -2.93
iter:  11 15:02:32  -182.109879c -4.74  -3.00
iter:  12 15:05:23  -182.104667c -4.87  -3.06
iter:  13 15:08:17  -182.105766c -4.81  -3.12
iter:  14 15:11:08  -182.102356c -4.85  -3.19
iter:  15 15:14:01  -182.100990c -5.19  -3.27
iter:  16 15:16:56  -182.101245c -5.37  -3.37
iter:  17 15:20:39  -182.100735c -5.66  -3.35
iter:  18 15:23:41  -182.100127c -5.71  -3.45
iter:  19 15:26:41  -182.099688c -5.60  -3.47
iter:  20 15:29:41  -182.099442c -5.80  -3.59
iter:  21 15:32:43  -182.098996c -5.88  -3.62
iter:  22 15:35:41  -182.098750c -6.04  -3.73
iter:  23 15:38:47  -182.099531c -6.01  -3.75
iter:  24 15:41:43  -182.098657c -6.21  -3.75
iter:  25 15:44:59  -182.098750c -6.48  -3.90
iter:  26 15:48:06  -182.098710c -6.63  -3.94
iter:  27 15:50:55  -182.098782c -6.77  -4.00
iter:  28 15:53:59  -182.098672c -6.68  -4.04c
iter:  29 15:56:52  -182.098940c -6.94  -4.09c
iter:  30 15:59:44  -182.098738c -7.17  -4.11c
iter:  31 16:02:33  -182.098803c -7.52c -4.20c

Converged after 31 iterations.

Dipole moment: (-33.550301, -3.956350, 0.084867) |e|*Ang

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

Kinetic:       -327.328658
Potential:      +52.387628
External:        +0.000000
XC:             +99.229963
Entropy (-ST):   -3.628247
Local:           -4.573612
--------------------------
Free energy:   -183.912927
Extrapolated:  -182.098803

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51151    1.42600
  0   473     -0.48901    1.32970
  0   474     -0.48232    1.29954
  0   475     -0.46631    1.22506

  1   472     -0.46325    1.21050
  1   473     -0.44797    1.13643
  1   474     -0.44046    1.09939
  1   475     -0.40376    0.91642


Fermi level: -0.42051

No gap

Forces in eV/Ang:
  0 Pd    0.04893    0.00578    0.05383
  1 Pd    0.02066   -0.09908    0.01793
  2 Pd   -0.02129   -0.00494    0.07112
  3 Pd   -0.04827   -0.08259   -0.07855
  4 Au    0.10409    0.12369    0.02103
  5 Pd   -0.07038   -0.11852   -0.00125
  6 Pd   -0.06054    0.00830   -0.02129
  7 Pd    0.01650   -0.03628    0.00000
  8 Au   -0.03432   -0.03130    0.03354
  9 Pd   -0.00516    0.08335    0.16311
 10 Pd    0.03587   -0.02459    0.04052
 11 Au   -0.08880    0.04381    0.10896
 12 Pd    0.18079   -0.01386    0.03848
 13 Pd    0.06891   -0.15011    0.02141
 14 Pd    0.03077    0.04504   -0.07318
 15 Pd    0.00658   -0.01218    0.04690
 16 Pd    0.01470    0.07914    0.10416
 17 Au    0.01013   -0.01101   -0.16554
 18 Pd    0.00633    0.10647    0.05283
 19 Pd   -0.00238    0.08187    0.02415
 20 Pd   -0.04266   -0.06091   -0.00292
 21 Pd   -0.04106    0.03508   -0.01745
 22 Pd    0.03332   -0.00069    0.01998
 23 Pd   -0.04712    0.06938    0.12778
 24 Pd   -0.00226   -0.04925    0.03424
 25 Pd   -0.03886    0.06772    0.10785
 26 Pd   -0.05794    0.00451    0.09132
 27 Pd    0.06939   -0.04459   -0.06242
 28 Pd    0.05757   -0.02397   -0.05705
 29 Au    0.00375   -0.03004    0.16866
 30 Au   -0.01898   -0.03309    0.02846
 31 Pd   -0.04244    0.00942    0.05412
 32 Pd   -0.05485   -0.01002   -0.00024
 33 Au    0.03150   -0.01872   -0.11982
 34 Pd    0.08273   -0.06324   -0.05496
 35 Pd    0.08532    0.01496   -0.01211
 36 Pd    0.02280   -0.16396    0.00221
 37 Au   -0.14509    0.09878   -0.00176
 38 Pd    0.05016   -0.10295    0.01382
 39 Pd   -0.03020   -0.01672    0.02315
 40 Pd   -0.03952   -0.01145    0.01169
 41 Pd    0.03045   -0.01369    0.04914
 42 Au    0.03501   -0.02759    0.04640
 43 Pd   -0.02649    0.04712   -0.03675
 44 Pd   -0.05377    0.02831   -0.01054
 45 Pd   -0.01548    0.03797    0.03746
 46 Pd   -0.00917    0.00322   -0.02632
 47 Au   -0.03692    0.02362   -0.16341
 48 Pd   -0.02934    0.08624    0.09896
 49 Au    0.00280   -0.02615   -0.12194
 50 Au    0.00372    0.05713   -0.09535
 51 Pd   -0.02664    0.05250   -0.03651
 52 Pd   -0.03120    0.07784   -0.06906
 53 Pd    0.07726   -0.03650   -0.06818
 54 Pd    0.05255   -0.00936   -0.08231
 55 Pd    0.06275    0.05984    0.04327
 56 Pd    0.03981   -0.04969    0.02437
 57 Pd   -0.02464    0.06972    0.08207
 58 Pd   -0.01004   -0.04642    0.01231
 59 Pd   -0.04118   -0.00217   -0.08819
 60 Pd   -0.08861    0.04126   -0.12377
 61 Pd   -0.00937   -0.04191   -0.06512
 62 Pd    0.00434    0.00740   -0.12468

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.721822    0.000576   10.017724    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.131435    2.432342   10.014743    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.537567   -0.000777   10.026006    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.938100    2.428268    9.986899    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.347236    3.262951   12.324320    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947310    0.782424   12.307333    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.521589    3.275773   12.284560    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.114711    0.807644   12.306288    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.548703    1.632771   14.616172    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.975261    4.137970   14.687955    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.391494    1.619239   14.656347    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.759987    4.126604   14.728882    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.256701    4.905650   16.944503    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808691    2.421559   16.938794    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.974869    2.471939   16.933426    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.545388    4.902461   10.008344    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.977044    7.382110   10.017592    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.355770    4.930665    9.910298    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796130    7.410796   10.014938    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.215514    8.201500   12.329193    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.789790    5.789079   12.344277    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.375714    8.199661   12.318561    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.944866    5.759706   12.346117    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.348240    6.556440   14.655225    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.769753    8.991332   14.593128    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.224109    6.564553   14.630662    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.651390    8.987912   14.619328    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.402929   -0.003741   16.933331    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.662162    7.353988   16.937498    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.552953    0.004212   17.041033    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.777815    7.342779   16.982628    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.351619    0.011398   10.011923    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.782161    2.431189    9.974380    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.878765    0.015337    9.934872    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.308043    2.430062    9.981486    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.722445    3.257626   12.323763    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.309985    0.790563   12.345427    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.241961    3.257960   12.320261    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.789731    0.780180   12.344159    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.222007    1.610451   14.650819    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.635960    4.099577   14.646458    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.675012    1.620294   14.634916    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.114048    4.117477   14.640851    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.536425    4.927775   16.936202    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.098107    2.469689   16.970474    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.691649    4.925144   16.957598    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.282367    2.455366   16.937302    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.212647    4.934979    9.908710    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.614386    7.408246   10.016424    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.715309    4.894343    9.933138    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.120811    7.380993    9.938121    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.550737    8.190255   12.356450    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.131017    5.744669   12.334444    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.045456    8.196159   12.338045    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.645766    5.766169   12.347258    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.049940    6.576040   14.633029    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.474863    9.005707   14.629394    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.553930    6.573520   14.645193    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.955660    9.003195   14.629367    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.672028    0.008912   16.934750    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.932973    7.381492   16.911138    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864865   -0.006731   16.929150    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.123094    7.374524   16.921726    ( 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 16:06:35  -185.050207  -2.16
iter:   2 16:09:31  -196.732487  -1.83  -2.10
iter:   3 16:12:17  -183.052155  -2.33  -1.79
iter:   4 16:15:05  -182.301424  -3.10  -2.42
iter:   5 16:17:49  -182.203772  -3.56  -2.75
iter:   6 16:20:33  -182.167949c -4.13  -2.86
iter:   7 16:23:24  -182.158025c -4.60  -3.03
iter:   8 16:26:10  -182.151304c -4.45  -3.11
iter:   9 16:28:56  -182.154469c -4.67  -3.24
iter:  10 16:31:43  -182.146795c -5.01  -3.22
iter:  11 16:34:29  -182.146911c -5.51  -3.44
iter:  12 16:37:15  -182.145949c -5.55  -3.48
iter:  13 16:40:02  -182.145195c -5.59  -3.57
iter:  14 16:42:48  -182.145158c -5.76  -3.67
iter:  15 16:45:40  -182.145308c -6.09  -3.72
iter:  16 16:48:25  -182.145008c -6.10  -3.77
iter:  17 16:51:07  -182.144852c -6.41  -3.72
iter:  18 16:53:54  -182.144755c -6.50  -3.89
iter:  19 16:56:32  -182.144515c -6.43  -3.90
iter:  20 16:59:20  -182.144596c -6.52  -4.03c
iter:  21 17:02:11  -182.144648c -6.53  -4.05c
iter:  22 17:04:59  -182.144494c -6.89  -4.18c
iter:  23 17:07:45  -182.144630c -6.88  -4.15c
iter:  24 17:10:30  -182.144549c -7.19  -4.26c
iter:  25 17:13:13  -182.144552c -7.43c -4.35c

Converged after 25 iterations.

Dipole moment: (-33.820213, -4.766331, 0.091355) |e|*Ang

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

Kinetic:       -327.246529
Potential:      +52.142476
External:        +0.000000
XC:             +99.425623
Entropy (-ST):   -3.627527
Local:           -4.652358
--------------------------
Free energy:   -183.958315
Extrapolated:  -182.144552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51481    1.42708
  0   473     -0.49128    1.32630
  0   474     -0.48562    1.30075
  0   475     -0.46662    1.21211

  1   472     -0.46499    1.20428
  1   473     -0.45006    1.13177
  1   474     -0.44169    1.09049
  1   475     -0.40778    0.92131


Fermi level: -0.42355

No gap

Forces in eV/Ang:
  0 Pd    0.00010    0.01029   -0.02419
  1 Pd   -0.00007   -0.03609   -0.03471
  2 Pd   -0.01329   -0.00313   -0.04056
  3 Pd    0.00692   -0.00646   -0.01646
  4 Au   -0.00858    0.02321    0.00202
  5 Pd    0.03473    0.06302    0.07486
  6 Pd    0.06703    0.00915    0.06431
  7 Pd   -0.00104    0.01086    0.08638
  8 Au   -0.00774   -0.02562    0.05915
  9 Pd   -0.02739    0.00331    0.03182
 10 Pd   -0.02025    0.01971   -0.07426
 11 Au   -0.00738    0.02391    0.05532
 12 Pd    0.10052   -0.01071    0.06527
 13 Pd    0.06343   -0.08397    0.06654
 14 Pd   -0.00378   -0.00264   -0.03528
 15 Pd    0.00498    0.02157    0.03301
 16 Pd   -0.00988    0.02633    0.06216
 17 Au    0.01333   -0.00891   -0.06105
 18 Pd    0.00063    0.00220    0.02733
 19 Pd   -0.01605   -0.04365    0.07216
 20 Pd   -0.00355   -0.06744   -0.03141
 21 Pd   -0.00425   -0.04799    0.03433
 22 Pd    0.03178   -0.03891   -0.00165
 23 Pd    0.02686    0.03151    0.04631
 24 Pd    0.03474    0.00230    0.11513
 25 Pd   -0.04117   -0.00257    0.03576
 26 Pd   -0.06554    0.05008    0.09160
 27 Pd   -0.00766   -0.04218   -0.00101
 28 Pd   -0.00025    0.02945    0.01133
 29 Au   -0.01199   -0.00949    0.07025
 30 Au    0.00961    0.00818    0.04089
 31 Pd    0.02694    0.00329    0.01368
 32 Pd   -0.01337    0.01496    0.04637
 33 Au   -0.00560    0.00774   -0.06236
 34 Pd    0.00372   -0.00081    0.02833
 35 Pd   -0.04992    0.02327   -0.01655
 36 Pd   -0.05814    0.02685   -0.03216
 37 Au   -0.02738    0.03872   -0.04224
 38 Pd    0.03847    0.02398   -0.04212
 39 Pd   -0.01264    0.05411   -0.08142
 40 Pd   -0.03467    0.00282   -0.07464
 41 Pd    0.04994    0.01439   -0.00563
 42 Au    0.00625   -0.00908   -0.02525
 43 Pd   -0.03494    0.02212    0.04557
 44 Pd   -0.00042   -0.00813   -0.01246
 45 Pd    0.04032    0.00685    0.04029
 46 Pd   -0.00107   -0.00286    0.01750
 47 Au   -0.01005   -0.00307   -0.04886
 48 Pd    0.00533   -0.00644    0.04933
 49 Au   -0.01890    0.01035   -0.05310
 50 Au    0.00019    0.01051   -0.05447
 51 Pd   -0.04432    0.00022   -0.10839
 52 Pd   -0.01417    0.04502   -0.07265
 53 Pd    0.06792   -0.04129   -0.04660
 54 Pd   -0.01623   -0.06116   -0.09414
 55 Pd    0.01910   -0.03454   -0.03856
 56 Pd   -0.00399   -0.01093   -0.03675
 57 Pd   -0.06088   -0.02416   -0.06809
 58 Pd    0.01010    0.01241   -0.03022
 59 Pd    0.02979   -0.02369   -0.03958
 60 Pd   -0.02863    0.03307    0.03369
 61 Pd    0.01106   -0.03182    0.02227
 62 Pd   -0.01273   -0.00417    0.00813

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.724471    0.001977   10.017544    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132683    2.423746   10.012152    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.535281   -0.001330   10.024934    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.936229    2.423319    9.981955    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.347079    3.268149   12.325629    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.948700    0.784117   12.315426    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.526566    3.277023   12.289358    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.114620    0.807160   12.315694    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.547451    1.628553   14.622848    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.973025    4.143451   14.699746    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.391047    1.619610   14.650274    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.754295    4.132659   14.744663    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.276186    4.903414   16.952794    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.818834    2.405249   16.946388    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.976351    2.473830   16.926162    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.546522    4.903835   10.014043    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.977519    7.388019   10.028882    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.356175    4.930380    9.892667    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796380    7.416536   10.020574    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.213615    8.199313   12.339117    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.787789    5.783192   12.342346    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.373986    8.195566   12.322216    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.948585    5.756853   12.348416    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.348161    6.562254   14.665570    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.772006    8.988990   14.604841    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.218844    6.566873   14.637596    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.643318    8.992403   14.631590    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.405631   -0.010145   16.930365    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.665605    7.355573   16.936400    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.552528    0.002560   17.059882    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.777205    7.340881   16.990326    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.351902    0.012798   10.015796    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.778171    2.430925    9.978096    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.879903    0.016750    9.919971    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.312372    2.426423    9.982067    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.720278    3.259504   12.321956    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.305565    0.787322   12.343624    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.236591    3.263960   12.315499    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.795181    0.777582   12.341425    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.220177    1.614478   14.643066    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.630978    4.099856   14.638896    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.679876    1.620411   14.635684    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.115273    4.117113   14.639644    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.531387    4.932519   16.939579    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.095064    2.470331   16.970054    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.695237    4.927675   16.963809    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.281915    2.454987   16.937753    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.210315    4.936610    9.892457    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.612929    7.412253   10.025995    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.714041    4.893483    9.919147    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.120920    7.384375    9.925028    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.545549    8.191650   12.345403    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.129168    5.752783   12.325226    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.055056    8.190657   12.332137    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.646111    5.760904   12.336014    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.053729    6.575167   14.629659    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.475732    9.002759   14.625477    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.547072    6.573963   14.640236    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.956374    9.002901   14.625882    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.672377    0.006673   16.926661    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.925500    7.387113   16.909079    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.865912   -0.012047   16.928556    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121861    7.374399   16.917355    ( 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 17:17:24  -182.452284  -2.70
iter:   2 17:20:15  -184.087577  -2.85  -2.59
iter:   3 17:23:07  -182.281564  -3.17  -2.18
iter:   4 17:25:59  -182.179047  -4.15  -2.80
iter:   5 17:29:24  -182.176665c -4.67  -3.25
iter:   6 17:32:09  -182.173516c -4.97  -3.28
iter:   7 17:34:55  -182.171071c -5.01  -3.39
iter:   8 17:37:40  -182.170695c -5.19  -3.56
iter:   9 17:40:30  -182.171549c -5.74  -3.67
iter:  10 17:43:12  -182.170470c -5.76  -3.64
iter:  11 17:45:53  -182.169758c -5.89  -3.68
iter:  12 17:48:37  -182.169682c -6.09  -3.88
iter:  13 17:51:17  -182.169306c -6.23  -3.98
iter:  14 17:53:54  -182.169341c -6.55  -4.03c
iter:  15 17:56:33  -182.169591c -6.59  -4.11c
iter:  16 17:59:14  -182.169268c -6.85  -4.10c
iter:  17 18:01:56  -182.169282c -6.90  -4.17c
iter:  18 18:04:34  -182.169280c -6.93  -4.42c
iter:  19 18:07:12  -182.169265c -7.44c -4.52c

Converged after 19 iterations.

Dipole moment: (-32.990969, -4.223187, 0.094396) |e|*Ang

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

Kinetic:       -328.746291
Potential:      +53.323009
External:        +0.000000
XC:             +99.739347
Entropy (-ST):   -3.619667
Local:           -4.675496
--------------------------
Free energy:   -183.979099
Extrapolated:  -182.169265

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51612    1.42472
  0   473     -0.49365    1.32846
  0   474     -0.48770    1.30168
  0   475     -0.46711    1.20546

  1   472     -0.46652    1.20263
  1   473     -0.45112    1.12777
  1   474     -0.44263    1.08580
  1   475     -0.40920    0.91904


Fermi level: -0.42543

No gap

Forces in eV/Ang:
  0 Pd   -0.02298    0.00245   -0.00767
  1 Pd    0.00027    0.03052    0.00240
  2 Pd    0.01234   -0.00072    0.00051
  3 Pd    0.02021    0.03056    0.02551
  4 Au   -0.01116    0.00316   -0.00763
  5 Pd    0.03962    0.04062    0.02931
  6 Pd    0.03162   -0.00097    0.04388
  7 Pd   -0.00325    0.00924    0.04340
  8 Au   -0.00230    0.00771    0.05610
  9 Pd   -0.01765   -0.01009   -0.02819
 10 Pd    0.00348    0.03164   -0.03783
 11 Au    0.01349   -0.01164    0.04314
 12 Pd    0.03399    0.00211    0.04273
 13 Pd    0.02910   -0.03713    0.02528
 14 Pd   -0.00025   -0.03249    0.00510
 15 Pd   -0.00213    0.01330    0.01735
 16 Pd   -0.01095   -0.01768    0.01129
 17 Au    0.00126   -0.00082   -0.00446
 18 Pd    0.00016   -0.04787    0.02139
 19 Pd    0.01474   -0.03729    0.05473
 20 Pd    0.01150   -0.04860   -0.02148
 21 Pd    0.02151   -0.02361    0.05726
 22 Pd    0.01689   -0.02618   -0.00084
 23 Pd    0.01199   -0.00729   -0.00664
 24 Pd    0.02129    0.01905    0.07995
 25 Pd    0.01189   -0.04849   -0.00605
 26 Pd    0.00330    0.00449    0.01221
 27 Pd   -0.03328   -0.00424    0.01014
 28 Pd   -0.02147    0.02098    0.03011
 29 Au   -0.00788    0.01299    0.04954
 30 Au    0.02023   -0.00112    0.05493
 31 Pd    0.02859   -0.00042    0.00515
 32 Pd    0.01262    0.02204    0.02694
 33 Au   -0.01262    0.02032   -0.03812
 34 Pd   -0.03504    0.03202    0.03008
 35 Pd   -0.03115    0.01885   -0.03384
 36 Pd   -0.03582    0.06897   -0.04176
 37 Au   -0.01256    0.01601   -0.04152
 38 Pd    0.00326    0.06635   -0.05552
 39 Pd    0.00320    0.04350   -0.04702
 40 Pd    0.00060    0.01779   -0.03900
 41 Pd   -0.00315    0.03148   -0.02588
 42 Au   -0.02205   -0.00037   -0.03634
 43 Pd   -0.02749    0.00766    0.04729
 44 Pd    0.02280   -0.01944    0.00017
 45 Pd    0.04627   -0.01405   -0.00608
 46 Pd    0.01670   -0.01522   -0.00341
 47 Au   -0.00241   -0.01338   -0.01600
 48 Pd    0.01272   -0.03151    0.01350
 49 Au   -0.00177    0.00502   -0.02075
 50 Au   -0.00459   -0.01137   -0.05692
 51 Pd    0.00070   -0.01388   -0.07061
 52 Pd   -0.00258   -0.03902   -0.05545
 53 Pd   -0.03320    0.01194    0.01619
 54 Pd   -0.03990   -0.03242   -0.04011
 55 Pd   -0.06064   -0.04519   -0.05058
 56 Pd   -0.01928    0.02434   -0.03884
 57 Pd   -0.00934   -0.02639   -0.07602
 58 Pd   -0.02023    0.02571   -0.04687
 59 Pd    0.03847   -0.01422    0.00715
 60 Pd   -0.00076    0.00964    0.05266
 61 Pd    0.01751   -0.00867    0.00398
 62 Pd   -0.01127   -0.00552    0.03644

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.723429    0.002955   10.017844    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133770    2.422617   10.012226    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.535774   -0.001749   10.026628    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.937136    2.423771    9.981990    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.347350    3.273028   12.325555    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953182    0.787391   12.322315    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.531242    3.277491   12.296455    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.114402    0.807349   12.325099    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.546029    1.627432   14.633830    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.969805    4.146368   14.704187    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.392417    1.623514   14.643923    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.751765    4.134485   14.760203    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.292553    4.902507   16.962660    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.828309    2.390303   16.953004    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.977756    2.470984   16.922495    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.546830    4.905792   10.019718    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.976684    7.389425   10.037034    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.356424    4.930136    9.880908    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796634    7.414517   10.027043    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.215062    8.195145   12.351225    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.787713    5.773483   12.338877    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.375563    8.191639   12.331435    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.952890    5.752409   12.349955    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.348393    6.564825   14.671381    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.775456    8.989565   14.620717    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.218007    6.562321   14.641519    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.639951    8.994387   14.639467    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.403661   -0.014035   16.929153    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.665380    7.358370   16.938920    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.551505    0.003258   17.078706    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.779249    7.338895   17.002075    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.354829    0.013595   10.019282    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.777187    2.433445    9.982930    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.879373    0.019984    9.905642    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.310994    2.428004    9.985130    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.717229    3.262969   12.316231    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.299724    0.792104   12.337379    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.229988    3.270347   12.307825    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.798584    0.783449   12.333103    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.219425    1.621422   14.634324    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.628483    4.102337   14.631063    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.681400    1.624468   14.633320    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.113184    4.116612   14.635099    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.525001    4.936525   16.946584    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.095785    2.468541   16.969976    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702704    4.927513   16.966016    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283965    2.452685   16.936625    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.208287    4.936049    9.879518    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.613338    7.411522   10.033742    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.713595    4.893033    9.907586    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.120371    7.385313    9.909188    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.543413    8.191294   12.331050    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.127587    5.751822   12.312655    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.055189    8.189740   12.331206    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.641792    5.754617   12.324859    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.047601    6.569978   14.622114    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.474185    9.004089   14.618971    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.542991    6.572155   14.629499    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.953405    9.005383   14.618080    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.676731    0.003910   16.922684    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.920435    7.391524   16.912658    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.868609   -0.016190   16.927145    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.119924    7.373755   16.917905    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:11:05  -182.365260  -2.70
iter:   2 18:13:46  -182.399742  -3.27  -2.70
iter:   3 18:16:35  -182.475487c -3.52  -2.67
iter:   4 18:19:19  -182.199804c -4.03  -2.55
iter:   5 18:21:58  -182.193521c -4.81  -3.19
iter:   6 18:24:41  -182.190905c -4.85  -3.33
iter:   7 18:27:23  -182.189939c -5.04  -3.45
iter:   8 18:30:11  -182.189777c -5.39  -3.58
iter:   9 18:33:02  -182.189797c -5.72  -3.67
iter:  10 18:35:45  -182.190902c -5.65  -3.63
iter:  11 18:38:28  -182.188950c -5.80  -3.62
iter:  12 18:41:16  -182.188480c -6.13  -3.88
iter:  13 18:44:11  -182.188402c -6.50  -4.00
iter:  14 18:47:00  -182.188365c -6.71  -4.04c
iter:  15 18:49:40  -182.188205c -6.63  -4.12c
iter:  16 18:52:19  -182.188469c -6.62  -4.10c
iter:  17 18:54:47  -182.188211c -6.94  -4.09c
iter:  18 18:57:27  -182.188166c -7.21  -4.34c
iter:  19 19:00:08  -182.188187c -7.36  -4.42c
iter:  20 19:02:40  -182.188212c -7.37  -4.49c
iter:  21 19:05:17  -182.188184c -7.52c -4.55c

Converged after 21 iterations.

Dipole moment: (-31.830944, -3.533025, 0.094746) |e|*Ang

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

Kinetic:       -330.209044
Potential:      +54.495235
External:        +0.000000
XC:            +100.019098
Entropy (-ST):   -3.610848
Local:           -4.688049
--------------------------
Free energy:   -183.993608
Extrapolated:  -182.188184

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51605    1.41942
  0   473     -0.49590    1.33301
  0   474     -0.48946    1.30411
  0   475     -0.46804    1.20400

  1   472     -0.46829    1.20521
  1   473     -0.45183    1.12521
  1   474     -0.44355    1.08425
  1   475     -0.40970    0.91544


Fermi level: -0.42666

No gap

Forces in eV/Ang:
  0 Pd   -0.01127   -0.00762    0.02657
  1 Pd    0.00513    0.03600    0.02986
  2 Pd    0.01191   -0.00077    0.05343
  3 Pd    0.01140    0.03061    0.04193
  4 Au   -0.01664   -0.00503    0.00274
  5 Pd    0.00747    0.01886    0.00953
  6 Pd   -0.00048   -0.02192    0.01907
  7 Pd    0.00037   -0.00393    0.01193
  8 Au    0.00916    0.00677    0.01584
  9 Pd   -0.00870   -0.00984   -0.02434
 10 Pd    0.01307    0.02228    0.00362
 11 Au    0.01373   -0.01486    0.03341
 12 Pd    0.00520   -0.00318    0.01849
 13 Pd    0.01039   -0.01152   -0.00385
 14 Pd    0.01414   -0.02730    0.03103
 15 Pd    0.00380   -0.00296   -0.00412
 16 Pd    0.00352   -0.02454   -0.01455
 17 Au   -0.01232    0.00531    0.02296
 18 Pd   -0.00248   -0.03249    0.03470
 19 Pd   -0.00093   -0.01301    0.03223
 20 Pd    0.00817   -0.00671    0.00881
 21 Pd    0.03571    0.00753    0.04110
 22 Pd    0.00664    0.00153   -0.00660
 23 Pd    0.01251   -0.01498   -0.00213
 24 Pd    0.00652    0.00724    0.04143
 25 Pd    0.00022   -0.04461   -0.00210
 26 Pd    0.02257   -0.00678   -0.00383
 27 Pd   -0.02263    0.00936    0.00345
 28 Pd   -0.01023    0.00310    0.02846
 29 Au    0.00290    0.00782    0.03210
 30 Au    0.01765   -0.01440    0.03379
 31 Pd    0.01010   -0.00357   -0.00240
 32 Pd    0.00698    0.01911   -0.02202
 33 Au   -0.00816    0.00737   -0.01921
 34 Pd   -0.02540    0.03207   -0.00546
 35 Pd   -0.01238    0.00773   -0.03269
 36 Pd   -0.00434    0.04784   -0.03375
 37 Au    0.01114    0.00653    0.00187
 38 Pd   -0.00875    0.03772   -0.03381
 39 Pd    0.01154    0.02247   -0.01730
 40 Pd    0.00249    0.00215   -0.00723
 41 Pd   -0.03520    0.01682   -0.03032
 42 Au   -0.01579    0.01444   -0.01469
 43 Pd   -0.01448   -0.00322    0.00239
 44 Pd    0.01973   -0.00666    0.01233
 45 Pd    0.02826   -0.01647   -0.03474
 46 Pd    0.02756   -0.01569   -0.02395
 47 Au    0.00782   -0.00541   -0.01201
 48 Pd    0.00697   -0.02593   -0.00745
 49 Au   -0.00006    0.00316   -0.01297
 50 Au   -0.01186   -0.00944   -0.03166
 51 Pd   -0.00170   -0.00720   -0.03543
 52 Pd   -0.01048   -0.03494   -0.03121
 53 Pd   -0.03332    0.01585    0.01865
 54 Pd   -0.02818   -0.00739   -0.01880
 55 Pd   -0.04457   -0.01818   -0.03212
 56 Pd   -0.01494    0.01806   -0.03571
 57 Pd   -0.00583    0.00011   -0.02896
 58 Pd   -0.02157    0.02319   -0.03075
 59 Pd    0.01584   -0.00565    0.02026
 60 Pd    0.00899   -0.00616    0.01026
 61 Pd    0.01392   -0.00127   -0.03098
 62 Pd   -0.01070    0.00049   -0.00510

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.722244    0.002498   10.022889    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135580    2.424950   10.016677    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.537120   -0.002254   10.036671    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.938541    2.427089    9.987020    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.345817    3.276962   12.326553    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955981    0.791482   12.329115    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.533990    3.274367   12.303940    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.114568    0.806317   12.333695    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.546266    1.626611   14.643264    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966217    4.147987   14.706530    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395314    1.628850   14.640506    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.750799    4.134681   14.777102    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.307161    4.900860   16.972578    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.837416    2.376382   16.957489    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.981369    2.466117   16.923608    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.547973    4.906418   10.023330    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.977126    7.388262   10.042009    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.354785    4.930640    9.873985    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796444    7.410685   10.037631    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214850    8.191394   12.364582    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.788098    5.765792   12.338243    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.381384    8.190476   12.342964    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.957253    5.749903   12.350093    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.350350    6.565674   14.677519    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.778759    8.989963   14.638140    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.215662    6.554202   14.645880    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.639372    8.995557   14.646585    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.400344   -0.016285   16.927878    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.664950    7.360349   16.943969    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.551423    0.004034   17.098209    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.782829    7.334962   17.014782    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.357538    0.013722   10.021841    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.776347    2.437713    9.982311    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.878327    0.022619    9.891585    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.308065    2.432585    9.985124    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.713983    3.266489   12.307687    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.295428    0.799741   12.328440    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.226075    3.276878   12.303715    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.800593    0.790649   12.323202    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.220209    1.629211   14.625745    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.626024    4.103599   14.624541    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.677916    1.628947   14.627916    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.110443    4.118354   14.630876    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.518287    4.939328   16.950443    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.098158    2.467099   16.971686    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.711442    4.925693   16.963098    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.289272    2.449035   16.932041    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.207791    4.935487    9.866576    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.614097    7.408600   10.039217    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.712960    4.893029    9.895934    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.118192    7.385587    9.893182    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.540375    8.190880   12.315430    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.124226    5.748615   12.298835    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.053256    8.190037   12.331417    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.635833    5.749001   12.312872    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.039386    6.565029   14.613112    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471659    9.006344   14.609418    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.537985    6.572168   14.619636    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.948691    9.009820   14.608894    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.681041    0.001109   16.921412    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.917063    7.394212   16.914212    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.872261   -0.019985   16.920592    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.116993    7.373611   16.914864    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:09:15  -182.387641  -2.66
iter:   2 19:11:54  -182.356761  -3.22  -2.68
iter:   3 19:14:32  -182.456691c -3.58  -2.76
iter:   4 19:17:11  -182.215022c -4.00  -2.57
iter:   5 19:19:49  -182.203425c -4.76  -3.12
iter:   6 19:22:29  -182.201265c -4.86  -3.31
iter:   7 19:25:06  -182.199795c -4.98  -3.42
iter:   8 19:27:46  -182.199650c -5.32  -3.56
iter:   9 19:30:25  -182.199329c -5.67  -3.66
iter:  10 19:33:05  -182.203520c -5.45  -3.69
iter:  11 19:35:47  -182.198819c -5.67  -3.47
iter:  12 19:38:26  -182.198474c -6.04  -3.83
iter:  13 19:41:08  -182.198374c -6.48  -3.99
iter:  14 19:43:46  -182.198335c -6.68  -4.04c
iter:  15 19:46:27  -182.198177c -6.64  -4.11c
iter:  16 19:49:06  -182.198464c -6.69  -4.18c
iter:  17 19:51:45  -182.198147c -6.96  -4.09c
iter:  18 19:54:28  -182.198148c -7.16  -4.30c
iter:  19 19:57:09  -182.198167c -7.22  -4.40c
iter:  20 19:59:55  -182.198171c -7.27  -4.47c
iter:  21 20:02:39  -182.198158c -7.51c -4.54c

Converged after 21 iterations.

Dipole moment: (-30.538149, -2.685986, 0.094195) |e|*Ang

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

Kinetic:       -331.095171
Potential:      +55.191661
External:        +0.000000
XC:            +100.198272
Entropy (-ST):   -3.601388
Local:           -4.692227
--------------------------
Free energy:   -183.998852
Extrapolated:  -182.198158

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51508    1.40999
  0   473     -0.49814    1.33716
  0   474     -0.49137    1.30684
  0   475     -0.46932    1.20390

  1   472     -0.47050    1.20955
  1   473     -0.45289    1.12399
  1   474     -0.44487    1.08434
  1   475     -0.41046    0.91270


Fermi level: -0.42796

No gap

Forces in eV/Ang:
  0 Pd    0.00097   -0.00823    0.03610
  1 Pd    0.00436    0.02029    0.03244
  2 Pd    0.00866   -0.00305    0.07069
  3 Pd    0.00146    0.01116    0.03622
  4 Au    0.00608   -0.00794    0.01551
  5 Pd   -0.00635   -0.01483    0.00241
  6 Pd   -0.03039   -0.01434    0.00344
  7 Pd   -0.00273   -0.00523    0.00359
  8 Au    0.00111    0.00298    0.00404
  9 Pd    0.00272   -0.00602   -0.01223
 10 Pd    0.01393    0.00061    0.03217
 11 Au   -0.00440   -0.01338    0.01083
 12 Pd   -0.01852   -0.01137   -0.00112
 13 Pd   -0.00441    0.01612   -0.01350
 14 Pd    0.01965   -0.00892    0.03873
 15 Pd   -0.00134   -0.00951   -0.02181
 16 Pd    0.00791   -0.01262   -0.03151
 17 Au   -0.00137    0.00579    0.03611
 18 Pd    0.00185   -0.00892    0.03081
 19 Pd    0.00648    0.00468    0.01497
 20 Pd    0.00049    0.02108    0.03401
 21 Pd    0.00783    0.02526    0.01873
 22 Pd   -0.01528    0.03204    0.00339
 23 Pd   -0.00582   -0.01440   -0.00035
 24 Pd   -0.00425    0.00265    0.00788
 25 Pd    0.00534   -0.01200    0.00593
 26 Pd    0.02155   -0.01650   -0.01243
 27 Pd    0.00325    0.01327    0.00008
 28 Pd    0.00328   -0.01793    0.01291
 29 Au    0.00621   -0.00043    0.00677
 30 Au    0.00905   -0.01818    0.01429
 31 Pd   -0.01296   -0.00296   -0.00991
 32 Pd    0.00331    0.01225   -0.04305
 33 Au   -0.00011   -0.00378   -0.00233
 34 Pd   -0.01353    0.01277   -0.03786
 35 Pd    0.01025   -0.00101   -0.00827
 36 Pd    0.01186    0.00558   -0.01952
 37 Au    0.00358   -0.00719    0.01051
 38 Pd   -0.01536    0.00804   -0.00552
 39 Pd    0.00037   -0.01100    0.00642
 40 Pd    0.00985   -0.00284    0.01792
 41 Pd   -0.01716   -0.00559   -0.02055
 42 Au   -0.00555   -0.00037   -0.01379
 43 Pd    0.01582   -0.01087   -0.03007
 44 Pd    0.01930   -0.00073    0.00614
 45 Pd   -0.00618   -0.00628   -0.04081
 46 Pd    0.02503   -0.01083   -0.02591
 47 Au   -0.00254    0.00118   -0.00491
 48 Pd   -0.00450   -0.00224   -0.02581
 49 Au    0.00785    0.00536   -0.01576
 50 Au   -0.00587   -0.00569   -0.00687
 51 Pd    0.00570    0.00291    0.00508
 52 Pd   -0.00760   -0.01542    0.00536
 53 Pd   -0.03094    0.01426    0.00500
 54 Pd   -0.00855    0.02471    0.01583
 55 Pd   -0.02557    0.01384   -0.00922
 56 Pd   -0.00837    0.01674   -0.02042
 57 Pd    0.00962    0.02298    0.00064
 58 Pd   -0.00666    0.00439   -0.01278
 59 Pd   -0.00469   -0.00172    0.02307
 60 Pd    0.01720   -0.01994   -0.02718
 61 Pd    0.00136   -0.00011   -0.04930
 62 Pd   -0.00605    0.01023   -0.03820

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.721883    0.001602   10.027720    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136426    2.427608   10.020890    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.538332   -0.002767   10.046412    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.939308    2.429291    9.992296    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.346203    3.277263   12.328538    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956618    0.791810   12.332071    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.532157    3.272192   12.307204    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.114261    0.805751   12.337439    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.546254    1.626517   14.647010    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.965239    4.147447   14.705635    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.397253    1.630570   14.642229    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.750170    4.133278   14.782575    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.309482    4.899079   16.975720    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.839813    2.374112   16.957976    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.984313    2.463760   16.927990    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.548066    4.905869   10.022059    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.977855    7.386763   10.040207    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.354592    4.931231    9.876242    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796644    7.408409   10.043906    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.215497    8.190287   12.370440    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.788279    5.765184   12.341432    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.383547    8.192357   12.348416    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.956945    5.752356   12.350410    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.350585    6.564535   14.679261    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.779666    8.990599   14.644965    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.215327    6.550731   14.647957    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.640834    8.994642   14.647989    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.399636   -0.015790   16.927739    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.664995    7.359249   16.946922    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.551860    0.004086   17.104030    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.784968    7.332223   17.019933    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.357220    0.013405   10.021392    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.776521    2.440493    9.978063    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.877889    0.022910    9.887505    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.305585    2.435323    9.981319    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.713577    3.267626   12.304480    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.294782    0.802880   12.323454    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.225044    3.278104   12.303171    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.799780    0.794015   12.319442    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.220206    1.630650   14.623229    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.626209    4.103692   14.623968    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.675999    1.629693   14.624139    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.109183    4.118413   14.627727    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.518126    4.938945   16.948714    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.101164    2.466414   16.972493    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.713411    4.924552   16.958190    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.293412    2.446869   16.928317    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.207205    4.935297    9.862862    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.613945    7.407325   10.038030    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.713449    4.893912    9.891013    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.117039    7.385013    9.888127    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539800    8.191060   12.310682    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.122398    5.746445   12.295165    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.049917    8.191284   12.331429    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633061    5.749583   12.310592    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.034509    6.564779   14.609297    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.469955    9.008830   14.604300    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.537162    6.574298   14.616156    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.946948    9.011602   14.604761    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.682168   -0.000135   16.923417    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.918080    7.392905   16.912292    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.873437   -0.021266   16.913840    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.115420    7.374689   16.910200    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:06:42  -182.228609  -3.37
iter:   2 20:09:24  -182.261702  -3.94  -3.09
iter:   3 20:12:08  -182.251198c -4.20  -2.92
iter:   4 20:14:52  -182.204220c -4.80  -2.98
iter:   5 20:17:35  -182.203376c -5.40  -3.58
iter:   6 20:20:18  -182.203242c -5.62  -3.68
iter:   7 20:22:57  -182.202940c -5.78  -3.79
iter:   8 20:25:27  -182.202801c -6.02  -3.94
iter:   9 20:27:57  -182.202926c -6.26  -4.06c
iter:  10 20:30:32  -182.202768c -6.47  -4.11c
iter:  11 20:33:06  -182.202660c -6.58  -3.99
iter:  12 20:35:36  -182.202704c -6.83  -4.27c
iter:  13 20:37:58  -182.202638c -7.08  -4.36c
iter:  14 20:40:28  -182.202622c -7.37  -4.43c
iter:  15 20:43:03  -182.202649c -7.49c -4.51c

Converged after 15 iterations.

Dipole moment: (-29.997349, -2.299902, 0.093428) |e|*Ang

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

Kinetic:       -331.489695
Potential:      +55.536301
External:        +0.000000
XC:            +100.231416
Entropy (-ST):   -3.598293
Local:           -4.681524
--------------------------
Free energy:   -184.001795
Extrapolated:  -182.202649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51466    1.40536
  0   473     -0.49912    1.33844
  0   474     -0.49205    1.30675
  0   475     -0.46997    1.20371

  1   472     -0.47186    1.21275
  1   473     -0.45377    1.12494
  1   474     -0.44567    1.08486
  1   475     -0.41106    0.91226


Fermi level: -0.42865

No gap

Forces in eV/Ang:
  0 Pd    0.01542   -0.00548    0.01263
  1 Pd   -0.00023   -0.00709    0.00632
  2 Pd   -0.00774    0.00028    0.03010
  3 Pd   -0.00563   -0.00579    0.01583
  4 Au    0.00484    0.00186    0.01426
  5 Pd   -0.00574   -0.01310    0.00645
  6 Pd   -0.00928    0.00446   -0.00751
  7 Pd   -0.00135   -0.00524   -0.00081
  8 Au    0.01000   -0.00476    0.00790
  9 Pd    0.00277   -0.00421   -0.00898
 10 Pd   -0.00767   -0.01156    0.03232
 11 Au   -0.00499    0.00160   -0.00759
 12 Pd   -0.02812   -0.01612   -0.01111
 13 Pd   -0.00333    0.02481   -0.00233
 14 Pd    0.01136    0.00750    0.02445
 15 Pd    0.00044   -0.00831   -0.01850
 16 Pd    0.00840    0.00304   -0.02718
 17 Au    0.00191    0.00386    0.03258
 18 Pd    0.00326    0.01323    0.00772
 19 Pd   -0.00130    0.01043   -0.00492
 20 Pd   -0.00631    0.02000    0.03636
 21 Pd   -0.01464    0.01464   -0.00951
 22 Pd   -0.02146    0.02444    0.00335
 23 Pd   -0.00484   -0.00576    0.00010
 24 Pd   -0.00717   -0.00808   -0.00067
 25 Pd   -0.00732    0.01252    0.01739
 26 Pd    0.00390   -0.00553    0.00486
 27 Pd    0.01680    0.00215    0.00370
 28 Pd    0.00997   -0.01534   -0.00054
 29 Au    0.00512   -0.01243   -0.01135
 30 Au   -0.00181   -0.00836   -0.00479
 31 Pd   -0.01724    0.00015   -0.01245
 32 Pd   -0.00574    0.00159   -0.02651
 33 Au    0.00079   -0.01260    0.01095
 34 Pd    0.00656    0.00149   -0.03101
 35 Pd   -0.00682    0.00127   -0.00327
 36 Pd    0.00214   -0.01413   -0.00368
 37 Au    0.00622   -0.00330    0.00432
 38 Pd   -0.00803   -0.01472    0.00285
 39 Pd    0.00028   -0.01985    0.01101
 40 Pd   -0.00157   -0.00876    0.01603
 41 Pd   -0.00076   -0.02309    0.00549
 42 Au    0.00795    0.00625    0.00744
 43 Pd    0.01825   -0.00186   -0.03591
 44 Pd    0.01014    0.00772   -0.00017
 45 Pd   -0.00871    0.00161   -0.02391
 46 Pd    0.01141   -0.00625   -0.01015
 47 Au    0.00006    0.00974    0.00360
 48 Pd   -0.01276    0.00641   -0.02844
 49 Au   -0.00249    0.00239   -0.00640
 50 Au    0.00196    0.00272    0.01624
 51 Pd   -0.00299    0.00709    0.01700
 52 Pd   -0.00183    0.01727    0.01804
 53 Pd    0.00418    0.00252   -0.01618
 54 Pd    0.00706    0.01515    0.01524
 55 Pd    0.01513    0.02302    0.01195
 56 Pd    0.00036   -0.00012   -0.00450
 57 Pd    0.00473    0.01626    0.01810
 58 Pd    0.01105   -0.00815    0.01096
 59 Pd   -0.01303   -0.00633    0.01528
 60 Pd    0.01054   -0.01851   -0.02792
 61 Pd   -0.00301   -0.00495   -0.02691
 62 Pd    0.00977    0.00332   -0.03335

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    71.751    71.750   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    327.346   327.346   1.1% |
Hamiltonian:                                43.575     0.161   0.0% |
 Atomic:                                    13.276    11.828   0.0% |
  XC Correction:                             1.448     1.448   0.0% |
 Calculate atomic Hamiltonians:             22.331    22.331   0.1% |
 Communicate:                                0.090     0.090   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.123     0.123   0.0% |
 XC 3D grid:                                 7.594     7.594   0.0% |
LCAO initialization:                       245.004     0.416   0.0% |
 LCAO eigensolver:                           9.822     0.005   0.0% |
  Calculate projections:                     0.126     0.126   0.0% |
  DenseAtomicCorrection:                     0.114     0.114   0.0% |
  Distribute overlap matrix:                 0.023     0.023   0.0% |
  Orbital Layouts:                           1.271     1.271   0.0% |
  Potential matrix:                          8.180     8.180   0.0% |
  Sum over cells:                            0.104     0.104   0.0% |
 LCAO to grid:                             232.255   232.255   0.8% |
 Set positions (LCAO WFS):                   2.510     0.510   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.505     1.505   0.0% |
  ST tci:                                    0.395     0.395   0.0% |
  mktci:                                     0.096     0.096   0.0% |
PWDescriptor:                                1.109     1.109   0.0% |
Redistribute:                                0.067     0.067   0.0% |
SCF-cycle:                               27984.269  2265.515   7.9% |--|
 Davidson:                               22825.433  4333.447  15.1% |-----|
  Apply H:                                2093.646  2062.565   7.2% |--|
   HMM T:                                   31.081    31.081   0.1% |
  Subspace diag:                          3779.912     0.056   0.0% |
   calc_h_matrix:                         2709.545   664.438   2.3% ||
    Apply H:                              2045.107  2012.963   7.0% |--|
     HMM T:                                 32.143    32.143   0.1% |
   diagonalize:                            111.804   111.804   0.4% |
   rotate_psi:                             958.507   958.507   3.3% ||
  calc. matrices:                         8122.768  4025.907  14.0% |-----|
   Apply H:                               4096.861  4032.978  14.0% |-----|
    HMM T:                                  63.883    63.883   0.2% |
  diagonalize:                            2590.652  2590.652   9.0% |---|
  rotate_psi:                             1905.008  1905.008   6.6% |--|
 Density:                                 1810.629     0.013   0.0% |
  Atomic density matrices:                   6.079     6.079   0.0% |
  Mix:                                     647.710   647.710   2.3% ||
  Multipole moments:                         0.210     0.210   0.0% |
  Pseudo density:                         1156.618  1156.607   4.0% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                             1008.864     3.786   0.0% |
  Atomic:                                  325.083   290.584   1.0% |
   XC Correction:                           34.499    34.499   0.1% |
  Calculate atomic Hamiltonians:           504.900   504.900   1.8% ||
  Communicate:                               2.373     2.373   0.0% |
  Poisson:                                   2.542     2.542   0.0% |
  XC 3D grid:                              170.179   170.179   0.6% |
 Orthonormalize:                            73.829     0.004   0.0% |
  calc_s_matrix:                            11.910    11.910   0.0% |
  inverse-cholesky:                          2.137     2.137   0.0% |
  projections:                              41.458    41.458   0.1% |
  rotate_psi_s:                             18.320    18.320   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     104.639   104.639   0.4% |
-------------------------------------------------------------------
Total:                                             28777.761 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 20:43:48 2023
