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

User:   lacmarco@node429.cluster
Date:   Mon Mar 27 13:56:05 2023
Arch:   x86_64
Pid:    33737
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: -14094373.452967

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: 252.05 MiB
  Calculator: 1152.42 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: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:04:22  -238.789748
iter:   2 14:07:29  -222.987851  -1.33  -1.20
iter:   3 14:10:35  -244.763611  -1.23  -1.26
iter:   4 14:13:45  -205.325180  -1.12  -1.23
iter:   5 14:16:49  -199.048136  -0.80  -1.43
iter:   6 14:19:50  -190.364710  -1.93  -1.75
iter:   7 14:22:56  -187.552918  -2.29  -1.80
iter:   8 14:26:00  -186.180954  -2.10  -1.86
iter:   9 14:29:05  -189.301743  -2.10  -1.95
iter:  10 14:32:12  -185.113677  -2.69  -1.93
iter:  11 14:35:17  -185.025765  -3.17  -2.09
iter:  12 14:38:26  -184.898452c -2.99  -2.16
iter:  13 14:41:34  -184.808563c -3.15  -2.28
iter:  14 14:44:45  -184.722890c -3.52  -2.45
iter:  15 14:47:54  -184.933531c -3.55  -2.51
iter:  16 14:51:02  -184.693509c -3.69  -2.45
iter:  17 14:54:11  -184.600539c -3.64  -2.60
iter:  18 14:57:27  -184.568226c -4.08  -2.84
iter:  19 15:00:38  -184.561571c -4.23  -2.94
iter:  20 15:04:23  -184.556552c -4.88  -3.06
iter:  21 15:07:30  -184.560213c -4.54  -3.11
iter:  22 15:10:39  -184.569739c -4.80  -3.10
iter:  23 15:13:42  -184.553249c -4.73  -3.07
iter:  24 15:16:48  -184.550987c -5.32  -3.36
iter:  25 15:19:53  -184.551287c -5.54  -3.42
iter:  26 15:22:56  -184.551037c -5.59  -3.55
iter:  27 15:26:02  -184.550670c -5.80  -3.69
iter:  28 15:29:09  -184.552651c -5.71  -3.83
iter:  29 15:32:16  -184.550789c -6.30  -3.69
iter:  30 15:35:23  -184.550479c -6.18  -4.03c
iter:  31 15:38:28  -184.550876c -6.85  -4.15c
iter:  32 15:41:33  -184.550651c -6.60  -4.21c
iter:  33 15:44:41  -184.550549c -7.14  -4.38c
iter:  34 15:47:47  -184.550491c -7.04  -4.46c
iter:  35 15:50:56  -184.550390c -7.44c -4.61c

Converged after 35 iterations.

Dipole moment: (-27.954981, -0.168529, -0.011673) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -302.616775
Potential:      +35.595820
External:        +0.000000
XC:             +88.474863
Entropy (-ST):   -3.477627
Local:           -4.265484
--------------------------
Free energy:   -186.289203
Extrapolated:  -184.550390

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43762    1.42848
  0   476     -0.42891    1.39230
  0   477     -0.41477    1.33086
  0   478     -0.38599    1.19731

  1   475     -0.37610    1.14931
  1   476     -0.36532    1.09627
  1   477     -0.35715    1.05564
  1   478     -0.33691    0.95456


Fermi level: -0.34601

No gap

Forces in eV/Ang:
  0 Pd   -0.02858   -0.00260    0.04422
  1 Au    0.12898   -0.07105   -0.59740
  2 Pd    0.08999   -0.11710    0.09900
  3 Pd    0.03347   -0.01923   -0.07024
  4 Au   -0.09668    0.19324   -0.02980
  5 Pd   -0.17301   -0.12769   -0.24435
  6 Pd    0.12185    0.11394    0.03338
  7 Pd    0.00381   -0.32219    0.05337
  8 Au   -0.11951    0.19119    0.03211
  9 Pd   -0.13160   -0.19834   -0.06943
 10 Pd    0.07940    0.01988    0.06378
 11 Pd    0.11264   -0.01898   -0.20637
 12 Pd    0.09518    0.05505    0.09137
 13 Au    0.06542   -0.19776    0.43596
 14 Au    0.01077   -0.16078    0.66789
 15 Pd   -0.15442   -0.02896    0.07883
 16 Pd   -0.02241    0.03986    0.01573
 17 Au   -0.00769   -0.00057   -0.42252
 18 Pd    0.08708   -0.03227   -0.04198
 19 Pd    0.13609   -0.01608    0.10245
 20 Pd   -0.05620   -0.05705   -0.11917
 21 Pd    0.16201    0.10913   -0.13542
 22 Pd    0.14858    0.17754    0.05111
 23 Pd   -0.08074   -0.07590   -0.08137
 24 Au    0.41144    0.11545   -0.44552
 25 Pd   -0.16684    0.03231   -0.06856
 26 Pd   -0.09176   -0.05508   -0.25625
 27 Au    0.10123   -0.03852   -0.22049
 28 Pd    0.12101    0.00915    0.06667
 29 Au   -0.00679   -0.12356    0.61490
 30 Pd   -0.17408    0.06285    0.16111
 31 Pd    0.12802    0.16012    0.13047
 32 Pd   -0.07707   -0.08060   -0.03380
 33 Pd    0.08888    0.03845   -0.15583
 34 Pd    0.02135    0.10366   -0.04569
 35 Pd   -0.21241   -0.04012   -0.07178
 36 Au   -0.06465    0.03237    0.01143
 37 Pd    0.06102   -0.16005    0.05095
 38 Pd   -0.00032    0.11021   -0.11089
 39 Au    0.14937   -0.19198   -0.00187
 40 Pd    0.10716   -0.19839   -0.03947
 41 Au   -0.08369    0.05169    0.16863
 42 Pd   -0.07872   -0.24348    0.08828
 43 Pd    0.08240    0.02439    0.08280
 44 Pd   -0.24082   -0.18475    0.12260
 45 Pd   -0.05937    0.04441    0.01171
 46 Pd    0.13175   -0.08429    0.06205
 47 Pd    0.16353   -0.08254    0.03249
 48 Pd    0.01726    0.00797    0.08345
 49 Pd    0.01372    0.01853    0.13157
 50 Pd   -0.08201    0.21771   -0.05584
 51 Pd   -0.13725   -0.05213    0.07505
 52 Pd   -0.04873    0.03196    0.05452
 53 Pd    0.00453    0.13403   -0.09780
 54 Pd   -0.03585   -0.19141   -0.09815
 55 Pd   -0.10170    0.22777   -0.10713
 56 Pd    0.10505   -0.04704   -0.21679
 57 Pd    0.07896    0.07424    0.05625
 58 Au   -0.43303   -0.07784   -0.25624
 59 Pd    0.01872    0.44273   -0.22284
 60 Pd    0.05415    0.10869   -0.05607
 61 Au   -0.10325    0.31993    0.81359
 62 Pd   -0.01341    0.01659   -0.06256
 63 Pd   -0.06332    0.01247    0.09360

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699413   -0.000260   10.004422    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.133934    2.450267    9.940260    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548800   -0.011710   10.009900    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961912    2.455449    9.992976    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.367661    3.295820   12.313853    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.941264    0.806355   12.292397    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551986    3.287890   12.320171    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121417    0.786905   12.322170    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.527850    1.657367   14.636876    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.945405    4.075786   14.626722    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385269    1.640236   14.640043    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.807358    4.093722   14.613028    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.224376    4.920249   16.959635    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.802636    2.437596   16.994094    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.378406    4.898666   17.017286    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.943123    2.454476   16.958380    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.537560    4.918730   10.001573    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.957796    7.372059    9.957748    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.386037    4.911518    9.995802    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.809702    7.370508   10.010245    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.209238    8.185535   12.304915    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.812295    5.744781   12.303290    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.392188    8.208994   12.321944    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.950491    5.726278   12.308695    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.418473    6.564537   14.589113    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.779410    9.013596   14.626809    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.205682    6.547484   14.608041    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.643745    9.006512   14.611617    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.389430    0.000915   16.957164    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.632943    7.359760   17.011988    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.522393    0.006285   16.966609    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.808896    7.388128   16.963545    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.369622   -0.008060    9.996620    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.804981    2.461217    9.984417    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.866878    0.010366    9.995431    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.262267    2.453360    9.992822    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.695807    3.279733   12.317975    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.289609    0.803119   12.321928    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214826    3.287517   12.305744    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.811031    0.799926   12.316645    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.225574    1.618410   14.629718    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.625254    4.100789   14.650528    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.694400    1.613900   14.642493    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.129276    4.098059   14.641945    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.515718    4.896269   16.962758    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.115099    2.461813   16.951669    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.715446    4.906316   16.956703    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.299860    2.449118   16.953747    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.216585    4.915541   10.008345    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634994    7.373969   10.013157    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.694071    4.936515    9.994416    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.107311    7.366903   10.007505    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534927    8.194437   12.322285    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121489    5.747271   12.307053    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.048802    8.172099   12.307018    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623453    5.756645   12.306119    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.062892    6.548288   14.611986    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.479048    9.017788   14.639290    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.496497    6.545209   14.608041    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.960437    9.054638   14.611381    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.707687    0.010869   16.944891    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.948240    7.404109   17.031857    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863402    0.001659   16.944241    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.114704    7.373363   16.959857    ( 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 15:55:32  -195.643174  -1.62
iter:   2 15:58:43  -232.685642  -1.24  -1.82
iter:   3 16:01:51  -188.782932  -1.86  -1.52
iter:   4 16:05:01  -185.656587  -2.43  -2.14
iter:   5 16:08:08  -185.142118  -3.08  -2.42
iter:   6 16:11:20  -184.921328  -3.16  -2.55
iter:   7 16:14:27  -184.886374c -3.74  -2.67
iter:   8 16:17:35  -184.899444c -3.69  -2.72
iter:   9 16:20:44  -184.819896c -4.16  -2.72
iter:  10 16:23:52  -184.813510c -4.31  -2.97
iter:  11 16:27:03  -184.807387c -4.65  -3.08
iter:  12 16:30:10  -184.805563c -5.03  -3.17
iter:  13 16:33:16  -184.803081c -5.11  -3.24
iter:  14 16:36:20  -184.811517c -5.15  -3.29
iter:  15 16:39:26  -184.803895c -5.00  -3.22
iter:  16 16:42:38  -184.801340c -5.45  -3.32
iter:  17 16:45:45  -184.800559c -5.83  -3.52
iter:  18 16:48:57  -184.800654c -5.86  -3.56
iter:  19 16:52:05  -184.800106c -5.70  -3.62
iter:  20 16:55:16  -184.801992c -5.75  -3.70
iter:  21 16:58:28  -184.799943c -5.97  -3.64
iter:  22 17:01:42  -184.800277c -6.28  -3.77
iter:  23 17:04:54  -184.799985c -6.53  -3.92
iter:  24 17:08:17  -184.800075c -6.52  -3.98
iter:  25 17:11:39  -184.800064c -6.56  -4.04c
iter:  26 17:15:01  -184.800468c -6.81  -4.11c
iter:  27 17:18:23  -184.799982c -6.88  -4.05c
iter:  28 17:21:43  -184.800252c -7.16  -4.10c
iter:  29 17:25:03  -184.800174c -7.19  -4.22c
iter:  30 17:28:24  -184.800316c -7.23  -4.29c
iter:  31 17:31:53  -184.800363c -7.60c -4.38c

Converged after 31 iterations.

Dipole moment: (-30.472245, -1.307035, -0.022808) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -320.917500
Potential:      +51.418992
External:        +0.000000
XC:             +90.668950
Entropy (-ST):   -3.482807
Local:           -4.229403
--------------------------
Free energy:   -186.541767
Extrapolated:  -184.800363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44391    1.43294
  0   476     -0.43441    1.39354
  0   477     -0.41573    1.31186
  0   478     -0.39319    1.20686

  1   475     -0.38234    1.15439
  1   476     -0.37067    1.09699
  1   477     -0.36380    1.06286
  1   478     -0.34408    0.96436


Fermi level: -0.35121

No gap

Forces in eV/Ang:
  0 Pd   -0.00561    0.00935    0.01285
  1 Au   -0.00360   -0.01326   -0.21579
  2 Pd    0.01402   -0.06300   -0.00718
  3 Pd    0.04608   -0.00367   -0.05662
  4 Au    0.06580   -0.07823   -0.06369
  5 Pd   -0.00686   -0.00085   -0.07425
  6 Pd   -0.12377   -0.03323   -0.12711
  7 Pd    0.00492    0.04005   -0.06329
  8 Au   -0.03017   -0.09636   -0.01102
  9 Pd    0.08791    0.12068    0.15179
 10 Pd    0.04773    0.02603    0.01562
 11 Pd   -0.02702   -0.07633    0.09147
 12 Pd   -0.01236    0.00124    0.04623
 13 Au    0.06213   -0.01277    0.19621
 14 Au   -0.04746    0.06749    0.18532
 15 Pd   -0.05651   -0.03824    0.06296
 16 Pd   -0.02540    0.00612   -0.01494
 17 Au    0.00353    0.01958   -0.18178
 18 Pd    0.04837    0.00977   -0.05369
 19 Pd    0.03147   -0.00320    0.02369
 20 Pd   -0.01018   -0.00977   -0.01320
 21 Pd    0.03931    0.02110   -0.19718
 22 Pd   -0.04999    0.00265   -0.16192
 23 Pd   -0.00625    0.12269   -0.09786
 24 Au   -0.24496   -0.03625    0.21021
 25 Pd    0.08458    0.05282    0.05764
 26 Pd    0.13800    0.07094    0.01993
 27 Au   -0.03685   -0.04614    0.08501
 28 Pd   -0.03133   -0.05155    0.01354
 29 Au    0.02072    0.00139    0.20118
 30 Pd   -0.02321    0.00589   -0.00414
 31 Pd   -0.01839    0.02638    0.00960
 32 Pd    0.00503   -0.02912   -0.02528
 33 Pd   -0.00785   -0.00516   -0.04714
 34 Pd    0.00158    0.00789   -0.04779
 35 Pd   -0.02774   -0.00796   -0.01559
 36 Au    0.07574   -0.04073   -0.08734
 37 Pd    0.05698    0.02545   -0.08767
 38 Pd    0.00043   -0.00478   -0.04468
 39 Au   -0.07559    0.04686   -0.05518
 40 Pd   -0.00821    0.05775    0.01846
 41 Au    0.03531   -0.02024    0.03391
 42 Pd    0.00379    0.04869   -0.01909
 43 Pd   -0.10522   -0.05244   -0.01884
 44 Pd   -0.02346    0.01501    0.04959
 45 Pd   -0.05366    0.00491    0.04502
 46 Pd    0.05027   -0.01091    0.04056
 47 Pd    0.06071   -0.04131    0.03258
 48 Pd    0.02313    0.00860   -0.00440
 49 Pd   -0.00633    0.02051    0.00602
 50 Pd   -0.04004    0.03355   -0.01359
 51 Pd   -0.02191    0.02074    0.00958
 52 Pd    0.08621   -0.04341   -0.09571
 53 Pd   -0.06111   -0.04469   -0.15908
 54 Pd   -0.00250   -0.02093   -0.04236
 55 Pd   -0.00308    0.02160   -0.02042
 56 Pd   -0.14863    0.00304    0.02171
 57 Pd   -0.00099    0.01043    0.05520
 58 Au    0.25535    0.07785    0.17238
 59 Pd   -0.02427   -0.12053    0.03682
 60 Pd    0.01481    0.02998    0.00478
 61 Au    0.01060   -0.01638    0.14881
 62 Pd    0.02305    0.00641   -0.01366
 63 Pd   -0.03419   -0.02211    0.03244

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.698311    0.000652   10.006555    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.135938    2.447598    9.907116    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.551895   -0.020332   10.010985    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967258    2.454719    9.985871    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.372637    3.291344   12.306767    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937377    0.803918   12.280279    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541522    3.286575   12.307736    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121993    0.785088   12.316655    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.522554    1.650993   14.636337    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952007    4.084525   14.641027    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.391630    1.643273   14.642820    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.806656    4.085538   14.618621    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.224859    4.921389   16.966062    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.810218    2.432647   17.022257    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.373732    4.902636   17.048599    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.934481    2.450017   16.966294    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.534540    4.920091   10.000329    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.958016    7.374058    9.931313    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.392605    4.911927    9.989517    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.815437    7.369883   10.014562    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.207159    8.183483   12.301368    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.819312    5.748956   12.280557    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.389790    8.212533   12.306263    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.948364    5.737476   12.297152    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.400897    6.562940   14.602495    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.785023    9.019612   14.631464    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.218160    6.553753   14.605371    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.641825    9.001067   14.616286    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.388441   -0.004209   16.959781    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.634945    7.357628   17.043954    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.516808    0.008047   16.969148    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.809364    7.393782   16.966931    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.368721   -0.012532    9.993403    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.805810    2.461394    9.976710    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.867434    0.013083    9.989684    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.255511    2.451804    9.989901    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.702393    3.276148   12.309220    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.296582    0.802786   12.313865    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214865    3.289054   12.299117    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.806020    0.801204   12.310946    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.226704    1.620687   14.630887    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.627338    4.099662   14.657111    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.693341    1.614419   14.642158    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119991    4.093125   14.641534    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.508879    4.894411   16.970104    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.108498    2.463134   16.956506    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.723031    4.903645   16.962008    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.309101    2.443358   16.957689    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.219277    4.916570   10.009428    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634597    7.376415   10.016195    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.688452    4.943965    9.991993    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.102537    7.368073   10.009870    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.542880    8.190569   12.313463    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.115299    5.745150   12.288923    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.047885    8.166428   12.300863    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.621265    5.763053   12.302052    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049567    6.547735   14.610226    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.480398    9.020224   14.645991    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.514742    6.551768   14.621022    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958290    9.050411   14.611060    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.710203    0.015946   16.944350    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.947428    7.408315   17.062103    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.865522    0.002623   16.941688    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.110029    7.371322   16.964909    ( 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 17:36:52  -187.667957  -2.26
iter:   2 17:40:21  -199.982413  -1.89  -2.10
iter:   3 17:43:51  -185.748661  -2.34  -1.78
iter:   4 17:47:16  -184.962524  -3.07  -2.43
iter:   5 17:50:43  -184.891916  -3.70  -2.81
iter:   6 17:54:09  -184.873395c -4.00  -2.94
iter:   7 17:57:41  -184.867133c -4.80  -3.13
iter:   8 18:01:11  -184.863311c -4.70  -3.18
iter:   9 18:04:38  -184.859941c -4.88  -3.31
iter:  10 18:08:08  -184.859933c -5.49  -3.47
iter:  11 18:11:36  -184.859772c -5.51  -3.54
iter:  12 18:15:05  -184.860301c -5.41  -3.64
iter:  13 18:18:35  -184.859211c -5.88  -3.51
iter:  14 18:22:03  -184.858632c -6.31  -3.85
iter:  15 18:25:32  -184.858183c -6.49  -3.92
iter:  16 18:29:01  -184.858260c -6.59  -3.94
iter:  17 18:32:31  -184.858039c -6.66  -4.01c
iter:  18 18:36:01  -184.857912c -6.72  -4.13c
iter:  19 18:39:28  -184.858646c -6.53  -4.07c
iter:  20 18:42:57  -184.858042c -6.86  -4.08c
iter:  21 18:46:26  -184.857967c -7.35  -4.38c
iter:  22 18:49:54  -184.858051c -7.37  -4.44c
iter:  23 18:53:25  -184.858074c -7.67c -4.53c

Converged after 23 iterations.

Dipole moment: (-29.905362, -1.036223, -0.027946) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -326.572769
Potential:      +56.006014
External:        +0.000000
XC:             +91.765127
Entropy (-ST):   -3.486864
Local:           -4.313014
--------------------------
Free energy:   -186.601506
Extrapolated:  -184.858074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44840    1.42964
  0   476     -0.44018    1.39556
  0   477     -0.42116    1.31244
  0   478     -0.39852    1.20702

  1   475     -0.38716    1.15211
  1   476     -0.37669    1.10057
  1   477     -0.36847    1.05974
  1   478     -0.34886    0.96178


Fermi level: -0.35651

No gap

Forces in eV/Ang:
  0 Pd    0.01198    0.02079   -0.05069
  1 Au   -0.02451   -0.00448   -0.13078
  2 Pd   -0.01511   -0.01113   -0.05905
  3 Pd    0.02246    0.00321   -0.05659
  4 Au   -0.03323    0.00330    0.01047
  5 Pd    0.02133    0.02021    0.02919
  6 Pd   -0.02560   -0.03024   -0.05930
  7 Pd    0.01428    0.08036   -0.07585
  8 Au    0.07176    0.00420   -0.03823
  9 Pd    0.03636    0.03940    0.06679
 10 Pd   -0.01698    0.01028    0.03812
 11 Pd   -0.03387    0.02975    0.11434
 12 Pd   -0.03012   -0.00659    0.01714
 13 Au    0.00141    0.03438    0.10888
 14 Au   -0.01019    0.02979    0.10304
 15 Pd   -0.00050   -0.02653    0.03006
 16 Pd   -0.00159   -0.00737   -0.05573
 17 Au    0.00072    0.00264   -0.14662
 18 Pd    0.00198    0.01112   -0.06737
 19 Pd   -0.01323    0.01451   -0.07444
 20 Pd   -0.00524    0.03758    0.05573
 21 Pd   -0.06957   -0.00821    0.04525
 22 Pd   -0.03889   -0.06650   -0.04060
 23 Pd    0.02794    0.04123   -0.04677
 24 Au   -0.00863   -0.02370    0.11633
 25 Pd    0.00815   -0.05149    0.00661
 26 Pd   -0.03303    0.00864    0.07796
 27 Au    0.01123    0.01948    0.07853
 28 Pd   -0.04984   -0.02185    0.01291
 29 Au   -0.00214    0.01130    0.11025
 30 Pd    0.02536   -0.01144    0.01403
 31 Pd   -0.02688   -0.01501   -0.01570
 32 Pd    0.02523   -0.00154   -0.04897
 33 Pd   -0.01741   -0.01736   -0.05576
 34 Pd   -0.01565   -0.01224   -0.04675
 35 Pd    0.03045    0.01441   -0.03137
 36 Au    0.01082   -0.02550   -0.08988
 37 Pd   -0.01705    0.04747   -0.03607
 38 Pd    0.03611   -0.01353    0.02186
 39 Au   -0.02039   -0.00332   -0.01437
 40 Pd   -0.01676    0.06105    0.00274
 41 Au   -0.00466   -0.02443   -0.02968
 42 Pd   -0.01070    0.04204   -0.05846
 43 Pd   -0.00538    0.03003   -0.05387
 44 Pd    0.01800    0.03856    0.03576
 45 Pd   -0.01050   -0.00506    0.05266
 46 Pd   -0.00551    0.01444    0.04502
 47 Pd    0.00706   -0.00380    0.04606
 48 Pd    0.03588   -0.01344   -0.07713
 49 Pd   -0.00476    0.01179   -0.07161
 50 Pd   -0.02961   -0.03870   -0.05126
 51 Pd    0.02412    0.04000   -0.05195
 52 Pd    0.03332   -0.01753   -0.06382
 53 Pd    0.00432   -0.02042    0.03623
 54 Pd    0.02787    0.05116    0.04295
 55 Pd    0.02227   -0.08263    0.02704
 56 Pd    0.01263    0.00740    0.05900
 57 Pd   -0.02106   -0.03504   -0.01703
 58 Au    0.02608    0.00840    0.08361
 59 Pd    0.01633   -0.10997    0.04326
 60 Pd   -0.00587   -0.01305    0.02156
 61 Au    0.01386   -0.02829    0.10009
 62 Pd    0.02185   -0.01181    0.01596
 63 Pd   -0.00562   -0.02416    0.01229

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699231    0.003935   10.000880    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.134495    2.445172    9.868828    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.551956   -0.026821   10.004095    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.973128    2.454672    9.974165    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.369599    3.291232   12.304672    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937153    0.804574   12.276738    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.534049    3.282671   12.293981    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124268    0.792830   12.303998    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.529075    1.650102   14.631045    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.959089    4.092502   14.656409    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.392874    1.646272   14.649897    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.802525    4.085686   14.635439    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221663    4.921442   16.972156    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.814469    2.433539   17.053917    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.370222    4.907350   17.082746    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.929161    2.444034   16.974773    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.532733    4.920020    9.992156    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.958158    7.375354    9.895342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.396631    4.913404    9.976924    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.817354    7.371473   10.007078    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.205021    8.187278   12.306489    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.814232    5.750627   12.275139    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.384455    8.206375   12.293720    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.950603    5.747816   12.284645    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.394732    6.559821   14.621344    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.787460    9.015547   14.634014    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.218692    6.557444   14.612901    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.643279    9.000918   14.627605    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.382030   -0.009555   16.963314    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.635530    7.357226   17.078988    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.516341    0.007780   16.973545    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.806868    7.395605   16.967365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.371187   -0.015467    9.984855    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.804487    2.459377    9.964164    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865694    0.013473    9.980167    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.254899    2.452757    9.983628    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.706457    3.271198   12.292776    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.297958    0.807943   12.305507    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.219880    3.288766   12.298176    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.802031    0.799829   12.306281    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.225754    1.628643   14.631501    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.627009    4.096161   14.657405    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.690746    1.618565   14.634602    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115559    4.095170   14.634535    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.506282    4.897428   16.979451    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.103494    2.463400   16.966148    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.726847    4.903734   16.971208    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.315681    2.439493   16.966163    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.225638    4.915253    9.999912    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633861    7.379335   10.008735    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.681082    4.943800    9.983325    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.102567    7.373748   10.004372    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.550823    8.186587   12.300936    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113041    5.742387   12.284703    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051033    8.169357   12.303163    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.622527    5.756398   12.303053    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.045918    6.548131   14.615865    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.478735    9.017096   14.647206    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.523467    6.555383   14.636644    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.959695    9.036696   14.615146    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.710992    0.017365   16.946642    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.948156    7.408881   17.096491    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.869431    0.001569   16.942213    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.106569    7.367122   16.969708    ( 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 18:58:25  -186.665646  -2.30
iter:   2 19:01:50  -186.591587  -2.24  -2.15
iter:   3 19:05:18  -187.073958  -2.69  -2.27
iter:   4 19:08:44  -184.933905  -3.39  -2.16
iter:   5 19:12:09  -184.915005  -4.18  -2.94
iter:   6 19:15:34  -184.901099c -4.17  -3.01
iter:   7 19:18:58  -184.895470c -4.66  -3.17
iter:   8 19:22:24  -184.894786c -5.00  -3.33
iter:   9 19:25:50  -184.893513c -5.50  -3.40
iter:  10 19:29:16  -184.898423c -5.38  -3.47
iter:  11 19:32:41  -184.893719c -5.40  -3.40
iter:  12 19:36:07  -184.893393c -5.72  -3.56
iter:  13 19:39:32  -184.892685c -6.04  -3.79
iter:  14 19:42:59  -184.892800c -6.46  -3.86
iter:  15 19:46:26  -184.892370c -6.54  -3.95
iter:  16 19:49:53  -184.892439c -6.32  -3.94
iter:  17 19:53:18  -184.892002c -6.49  -4.06c
iter:  18 19:56:43  -184.892150c -6.69  -4.05c
iter:  19 20:00:15  -184.892031c -7.11  -4.29c
iter:  20 20:03:45  -184.892219c -6.83  -4.36c
iter:  21 20:07:13  -184.892061c -7.43c -4.50c

Converged after 21 iterations.

Dipole moment: (-29.044879, -0.577188, -0.030945) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -336.070015
Potential:      +63.889731
External:        +0.000000
XC:             +93.374454
Entropy (-ST):   -3.484619
Local:           -4.343923
--------------------------
Free energy:   -186.634371
Extrapolated:  -184.892061

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45471    1.42994
  0   476     -0.44645    1.39568
  0   477     -0.42824    1.31626
  0   478     -0.40401    1.20344

  1   475     -0.39204    1.14543
  1   476     -0.38265    1.09920
  1   477     -0.37291    1.05081
  1   478     -0.35431    0.95786


Fermi level: -0.36274

No gap

Forces in eV/Ang:
  0 Pd    0.00057    0.00352   -0.06191
  1 Au    0.00509    0.01270   -0.06137
  2 Pd   -0.00665    0.02851   -0.04920
  3 Pd   -0.01219   -0.00120   -0.03087
  4 Au   -0.02379    0.03793    0.03404
  5 Pd    0.03644    0.01194    0.03088
  6 Pd    0.05314    0.01566   -0.02311
  7 Pd   -0.00070    0.02171   -0.04016
  8 Au    0.00790    0.05691    0.00058
  9 Pd   -0.02613   -0.01397   -0.00820
 10 Pd    0.01016    0.01253    0.04726
 11 Pd   -0.02722    0.04132    0.06852
 12 Pd   -0.00551   -0.00188    0.00691
 13 Au   -0.03205    0.00895    0.01750
 14 Au   -0.00079   -0.02064    0.05877
 15 Pd    0.02594    0.00904    0.01030
 16 Pd   -0.00164   -0.00726   -0.04705
 17 Au    0.00325   -0.00381   -0.07843
 18 Pd   -0.00837    0.00134   -0.03560
 19 Pd   -0.01641    0.00386   -0.06207
 20 Pd    0.01584    0.00403    0.03506
 21 Pd   -0.03759   -0.03134    0.10732
 22 Pd   -0.00379   -0.03026    0.02335
 23 Pd    0.00452   -0.03033    0.01232
 24 Au    0.05258   -0.01807    0.01315
 25 Pd   -0.03556   -0.00014   -0.04562
 26 Pd   -0.03823   -0.03320    0.06520
 27 Au    0.00883    0.00075    0.04089
 28 Pd    0.00324    0.01947    0.02536
 29 Au   -0.02355   -0.00741    0.02204
 30 Pd    0.01627   -0.00750    0.00871
 31 Pd   -0.00092   -0.02321    0.02467
 32 Pd    0.00652    0.01401   -0.03316
 33 Pd   -0.00704   -0.00140   -0.00434
 34 Pd   -0.00128   -0.00655   -0.03058
 35 Pd    0.02190    0.00338   -0.05856
 36 Au    0.00256    0.00903   -0.05439
 37 Pd   -0.05184   -0.01941    0.01750
 38 Pd   -0.04536    0.00147    0.01865
 39 Au    0.02454    0.01382    0.01364
 40 Pd   -0.03511   -0.01993    0.02498
 41 Au   -0.00079    0.01640   -0.00443
 42 Pd    0.02783   -0.01579   -0.03294
 43 Pd    0.05828    0.02125   -0.01653
 44 Pd    0.02491    0.00347    0.02135
 45 Pd    0.03596   -0.00557   -0.02485
 46 Pd   -0.04697    0.00899    0.00635
 47 Pd   -0.03209    0.02515    0.01406
 48 Pd   -0.00388   -0.00697   -0.04152
 49 Pd    0.00400   -0.00615   -0.01474
 50 Pd    0.01808   -0.02500   -0.04903
 51 Pd    0.01980    0.00041   -0.04028
 52 Pd   -0.00632    0.00005   -0.01423
 53 Pd    0.04037    0.01978    0.07549
 54 Pd   -0.00384    0.01414    0.03782
 55 Pd   -0.00053   -0.02516    0.02222
 56 Pd    0.03776   -0.00041    0.06501
 57 Pd    0.01798   -0.00716   -0.03547
 58 Au   -0.05517   -0.02797   -0.02453
 59 Pd    0.01433   -0.00301    0.00744
 60 Pd   -0.00576   -0.02441   -0.00192
 61 Au   -0.00270   -0.01588    0.05758
 62 Pd   -0.01430   -0.00712    0.00031
 63 Pd    0.00804    0.00517    0.02088

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699228    0.005310    9.992191    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.135184    2.445734    9.844969    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.551802   -0.026610    9.996412    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.974160    2.454335    9.965924    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.367529    3.294474   12.306730    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.941116    0.805828   12.277098    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.536255    3.283333   12.284598    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124782    0.797344   12.294555    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.530115    1.655128   14.629857    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.959246    4.095180   14.662633    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.396116    1.649334   14.658136    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797714    4.088796   14.649752    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.220254    4.921419   16.975920    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.813163    2.433872   17.069639    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.368058    4.907061   17.104776    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.929338    2.442814   16.979904    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.531339    4.919366    9.984004    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.958691    7.375688    9.871276    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.398040    4.914056    9.968068    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.816954    7.372145    9.998520    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.206190    8.188079   12.311307    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.810001    5.747833   12.281834    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381907    8.201856   12.289676    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.951191    5.749274   12.280638    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.394463    6.556142   14.631566    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.785259    9.016396   14.630037    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.217589    6.555752   14.622676    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.643954    8.999497   14.636988    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.380654   -0.009558   16.967940    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633157    7.355823   17.096689    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.517131    0.007123   16.975943    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.806124    7.394223   16.971379    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.372427   -0.015333    9.977981    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803359    2.458768    9.959233    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865300    0.013259    9.972736    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.256140    2.453022    9.974046    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.709626    3.270303   12.279881    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.293333    0.806660   12.303718    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214948    3.289114   12.298751    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.802696    0.802137   12.305507    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.221077    1.628675   14.635307    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.627618    4.097183   14.658428    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.693733    1.617977   14.628527    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119457    4.096877   14.630704    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.507561    4.898328   16.985943    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.105433    2.463013   16.966166    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.723368    4.904334   16.975247    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.315102    2.440534   16.970736    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.227121    4.914362    9.992749    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634096    7.379772   10.005940    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.680549    4.942191    9.974628    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.104072    7.375364    9.998547    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.553956    8.184628   12.293953    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.116081    5.743536   12.288720    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050962    8.170548   12.306992    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.622289    5.753170   12.305208    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.046075    6.548094   14.625422    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.480982    9.016091   14.644621    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.524139    6.554491   14.640791    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961186    9.031457   14.617297    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.711006    0.015689   16.946803    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.947928    7.407457   17.117798    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868970    0.000673   16.941752    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.105725    7.366358   16.974641    ( 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 20:12:16  -185.555268  -2.70
iter:   2 20:15:44  -185.272505  -2.75  -2.37
iter:   3 20:19:12  -185.398681c -3.41  -2.64
iter:   4 20:22:45  -184.929454c -3.89  -2.43
iter:   5 20:26:06  -184.915411  -4.70  -3.05
iter:   6 20:29:26  -184.908990c -4.54  -3.23
iter:   7 20:32:47  -184.907553c -5.02  -3.38
iter:   8 20:36:08  -184.906611c -5.44  -3.52
iter:   9 20:39:28  -184.906655c -6.04  -3.58
iter:  10 20:42:49  -184.908923c -5.46  -3.62
iter:  11 20:46:10  -184.906457c -5.77  -3.63
iter:  12 20:49:31  -184.906214c -6.19  -3.71
iter:  13 20:52:57  -184.906299c -6.61  -4.02c
iter:  14 20:56:21  -184.905890c -6.60  -4.04c
iter:  15 20:59:49  -184.905915c -6.60  -4.15c
iter:  16 21:03:16  -184.905887c -6.80  -4.28c
iter:  17 21:06:43  -184.905619c -7.03  -4.28c
iter:  18 21:10:14  -184.905782c -7.23  -4.36c
iter:  19 21:13:41  -184.905805c -7.59c -4.46c

Converged after 19 iterations.

Dipole moment: (-29.019176, -0.475725, -0.028676) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -342.573420
Potential:      +69.333777
External:        +0.000000
XC:             +94.435981
Entropy (-ST):   -3.480445
Local:           -4.361922
--------------------------
Free energy:   -186.646027
Extrapolated:  -184.905805

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45863    1.43276
  0   476     -0.44984    1.39634
  0   477     -0.43220    1.31952
  0   478     -0.40718    1.20314

  1   475     -0.39517    1.14494
  1   476     -0.38497    1.09467
  1   477     -0.37554    1.04780
  1   478     -0.35683    0.95428


Fermi level: -0.36598

No gap

Forces in eV/Ang:
  0 Pd   -0.00213   -0.00540   -0.02963
  1 Au    0.00919    0.00719   -0.00962
  2 Pd   -0.00050    0.02587   -0.01260
  3 Pd   -0.01231   -0.00160   -0.00540
  4 Au   -0.01560    0.02024    0.01871
  5 Pd    0.01855   -0.00130    0.02661
  6 Pd    0.04348    0.00961   -0.01935
  7 Pd    0.00112   -0.00663   -0.03931
  8 Au    0.01715    0.01215   -0.01622
  9 Pd   -0.02226   -0.02389   -0.01776
 10 Pd   -0.00364   -0.00151    0.02356
 11 Pd   -0.00520    0.00985    0.03846
 12 Pd   -0.00481   -0.01153    0.01599
 13 Au   -0.02060    0.00214   -0.01649
 14 Au    0.00178   -0.02298    0.02146
 15 Pd    0.02205    0.01520    0.00214
 16 Pd    0.00518    0.00738   -0.02417
 17 Au    0.00575   -0.01010   -0.00292
 18 Pd   -0.00893    0.00147    0.00365
 19 Pd   -0.00610   -0.00528   -0.00399
 20 Pd    0.00455   -0.00844   -0.00340
 21 Pd   -0.00007   -0.00003    0.05700
 22 Pd    0.01395   -0.01191    0.00725
 23 Pd    0.00246   -0.01786    0.00029
 24 Au    0.03266    0.01455   -0.01036
 25 Pd   -0.01939    0.00191   -0.04253
 26 Pd   -0.02498   -0.01208    0.02966
 27 Au   -0.00183    0.01530    0.00645
 28 Pd    0.01818    0.01157    0.01980
 29 Au   -0.01233    0.00423   -0.01386
 30 Pd    0.00112   -0.00582   -0.00782
 31 Pd   -0.00463   -0.00924    0.02583
 32 Pd   -0.00030    0.01125   -0.00316
 33 Pd   -0.00073    0.00795    0.01871
 34 Pd    0.00373   -0.00251   -0.00866
 35 Pd    0.00652   -0.00376   -0.03353
 36 Au   -0.02625    0.01095   -0.01099
 37 Pd   -0.02134   -0.01028    0.00989
 38 Pd   -0.01161    0.00778    0.01596
 39 Au    0.01209   -0.00071    0.00025
 40 Pd    0.00414   -0.00956    0.02622
 41 Au    0.00748   -0.02612   -0.03316
 42 Pd   -0.00909   -0.00060   -0.02262
 43 Pd    0.02203    0.00869   -0.00680
 44 Pd    0.00735   -0.00478    0.00533
 45 Pd    0.01792   -0.00260   -0.04399
 46 Pd   -0.02638   -0.00537   -0.00803
 47 Pd   -0.02550    0.01299   -0.02120
 48 Pd   -0.01956    0.00507    0.00476
 49 Pd    0.00328   -0.01212    0.02534
 50 Pd    0.02848    0.00045   -0.02013
 51 Pd    0.00607   -0.01607   -0.00833
 52 Pd   -0.01313    0.00282   -0.01339
 53 Pd    0.01347    0.02382    0.02788
 54 Pd   -0.00696   -0.00194    0.01376
 55 Pd   -0.00117   -0.00331    0.00447
 56 Pd    0.02923    0.00511    0.03845
 57 Pd    0.01139   -0.00594   -0.02575
 58 Au   -0.03896   -0.00270   -0.02605
 59 Pd    0.00671    0.01773   -0.00159
 60 Pd   -0.00915   -0.01344   -0.02097
 61 Au   -0.00879   -0.00481    0.00227
 62 Pd   -0.01055   -0.00741   -0.00446
 63 Pd    0.00926    0.01546    0.01053

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.698951    0.004982    9.986816    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.136301    2.446687    9.837808    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.551732   -0.023727    9.993173    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.973189    2.454059    9.963211    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.365743    3.296798   12.308978    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.944328    0.806016   12.280199    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540987    3.284226   12.279146    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125093    0.798071   12.287027    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.532516    1.656544   14.627326    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957380    4.093891   14.662999    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.396529    1.649910   14.662792    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.795797    4.089997   14.658475    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.219127    4.919869   16.979035    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.810786    2.434330   17.071910    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.367451    4.904843   17.112759    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.931834    2.444187   16.981648    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.531555    4.920219    9.979184    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.959569    7.374618    9.865085    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.397501    4.914500    9.966403    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.816242    7.371594    9.996490    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.206918    8.187170   12.311800    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.809328    5.747440   12.288795    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382613    8.199256   12.288304    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.951685    5.748488   12.279043    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.396075    6.556923   14.634526    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783289    9.017120   14.624431    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.215407    6.554607   14.628774    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.643444    9.000898   14.640574    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.382274   -0.008588   16.971406    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.631340    7.356270   17.099549    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.517399    0.006231   16.975210    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.805061    7.392866   16.975367    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.372768   -0.014056    9.976069    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.802886    2.459576    9.960371    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865675    0.012858    9.969824    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.257187    2.452574    9.967890    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.707528    3.271112   12.275218    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.290202    0.805581   12.303765    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212692    3.290020   12.300654    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.803521    0.803009   12.304869    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.220615    1.628274   14.639569    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.629070    4.093679   14.654401    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.693133    1.618538   14.624162    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121944    4.097874   14.628796    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.508752    4.898238   16.988191    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.107621    2.462606   16.960989    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.719690    4.903741   16.975330    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.312137    2.442075   16.969151    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.225123    4.914907    9.991846    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634482    7.378475   10.008527    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.683781    4.942016    9.970318    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.105084    7.373884    9.996370    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.553696    8.184193   12.289943    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.117797    5.746262   12.291739    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050120    8.170585   12.309229    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.622202    5.752003   12.306120    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.048488    6.548835   14.632562    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.482723    9.015099   14.641254    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.521933    6.554782   14.640101    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962116    9.031144   14.618077    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.709899    0.013814   16.944249    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.946959    7.406119   17.122710    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867798   -0.000426   16.941057    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.106505    7.367963   16.977107    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:18:38  -185.199595  -3.28
iter:   2 21:22:03  -188.182534  -2.75  -2.57
iter:   3 21:25:33  -184.959850  -3.17  -2.09
iter:   4 21:29:03  -184.916697  -4.11  -3.02
iter:   5 21:32:34  -184.913948c -4.83  -3.42
iter:   6 21:35:56  -184.912194c -5.34  -3.50
iter:   7 21:39:19  -184.911651c -5.44  -3.62
iter:   8 21:42:44  -184.910905c -5.73  -3.78
iter:   9 21:46:08  -184.911233c -6.32  -3.87
iter:  10 21:49:32  -184.910613c -6.48  -3.93
iter:  11 21:52:59  -184.910819c -6.14  -3.99
iter:  12 21:56:23  -184.910769c -6.75  -4.27c
iter:  13 21:59:48  -184.910735c -7.03  -4.30c
iter:  14 22:03:11  -184.910694c -7.13  -4.41c
iter:  15 22:06:35  -184.910749c -7.24  -4.53c
iter:  16 22:09:59  -184.910509c -7.37  -4.54c
iter:  17 22:13:24  -184.910609c -7.63c -4.59c

Converged after 17 iterations.

Dipole moment: (-29.486478, -0.475476, -0.028622) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -343.337968
Potential:      +69.880205
External:        +0.000000
XC:             +94.648921
Entropy (-ST):   -3.478521
Local:           -4.362507
--------------------------
Free energy:   -186.649870
Extrapolated:  -184.910609

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46065    1.43507
  0   476     -0.45160    1.39768
  0   477     -0.43416    1.32184
  0   478     -0.40852    1.20266

  1   475     -0.39658    1.14478
  1   476     -0.38549    1.09009
  1   477     -0.37664    1.04608
  1   478     -0.35827    0.95430


Fermi level: -0.36742

No gap

Forces in eV/Ang:
  0 Pd   -0.00604   -0.00592   -0.01759
  1 Au   -0.00097    0.00883   -0.00412
  2 Pd    0.00921    0.01062   -0.00123
  3 Pd   -0.00261   -0.00085    0.00157
  4 Au    0.01080    0.00242    0.01725
  5 Pd    0.00450   -0.00733    0.00011
  6 Pd   -0.00777    0.00546    0.00132
  7 Pd   -0.00055   -0.00204   -0.01050
  8 Au   -0.00684   -0.00124   -0.01741
  9 Pd   -0.00727    0.00224   -0.01307
 10 Pd    0.00575   -0.00984   -0.00048
 11 Pd    0.00455   -0.00214    0.00118
 12 Pd    0.00717   -0.00733    0.01216
 13 Au   -0.00707   -0.00540    0.00147
 14 Au   -0.00354   -0.00262    0.01560
 15 Pd    0.00519    0.00489    0.00175
 16 Pd    0.00611    0.00753   -0.01479
 17 Au    0.00324   -0.00279    0.00484
 18 Pd   -0.00704   -0.00160    0.01718
 19 Pd   -0.00148   -0.00443    0.00996
 20 Pd    0.00421   -0.00207   -0.00784
 21 Pd    0.01102    0.00017    0.02076
 22 Pd    0.00286    0.01033    0.00156
 23 Pd   -0.00283   -0.00409    0.01465
 24 Au   -0.00504    0.00324   -0.00389
 25 Pd    0.00196    0.00673   -0.01209
 26 Pd    0.00963   -0.00747    0.01070
 27 Au    0.00515   -0.00365   -0.00011
 28 Pd    0.01314    0.00046    0.00953
 29 Au   -0.00287    0.00278   -0.01212
 30 Pd   -0.00527    0.00054   -0.01392
 31 Pd   -0.00712   -0.00304    0.01868
 32 Pd   -0.00208    0.00216    0.01176
 33 Pd    0.00173    0.00717    0.02219
 34 Pd    0.00329   -0.00293   -0.00327
 35 Pd    0.00060    0.00077   -0.00856
 36 Au    0.00691    0.00511   -0.01790
 37 Pd    0.00225   -0.00534   -0.00471
 38 Pd   -0.00919   -0.00294    0.00303
 39 Au    0.00261    0.00054    0.00676
 40 Pd   -0.00487   -0.01177    0.00199
 41 Au   -0.00711    0.01488   -0.00029
 42 Pd    0.00695   -0.00873   -0.00995
 43 Pd    0.00560   -0.00056   -0.00579
 44 Pd   -0.00608    0.00007   -0.00403
 45 Pd    0.00234   -0.00139   -0.03965
 46 Pd   -0.00708   -0.00532   -0.01244
 47 Pd   -0.00957    0.00240   -0.01748
 48 Pd   -0.00947    0.00064    0.02118
 49 Pd    0.00411   -0.00254    0.02059
 50 Pd    0.01642   -0.00048   -0.00197
 51 Pd    0.00011   -0.00737   -0.00057
 52 Pd   -0.00646    0.00624    0.00240
 53 Pd   -0.00601   -0.00043   -0.00143
 54 Pd    0.00001   -0.00453    0.00509
 55 Pd    0.00726    0.01075    0.01075
 56 Pd   -0.00658   -0.00044    0.00669
 57 Pd   -0.00477    0.00694   -0.00455
 58 Au    0.00161   -0.00018   -0.01270
 59 Pd   -0.00731    0.01287   -0.01650
 60 Pd   -0.00299   -0.00077   -0.02065
 61 Au   -0.00468   -0.01094   -0.01078
 62 Pd   -0.00945   -0.00336    0.00579
 63 Pd    0.00248    0.00686    0.01001

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    55.460    55.460   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    336.626   336.626   1.1% |
Hamiltonian:                                38.328     0.164   0.0% |
 Atomic:                                     7.537     5.074   0.0% |
  XC Correction:                             2.464     2.464   0.0% |
 Calculate atomic Hamiltonians:             22.969    22.969   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.095     0.095   0.0% |
 XC 3D grid:                                 7.558     7.558   0.0% |
LCAO initialization:                       294.130     0.410   0.0% |
 LCAO eigensolver:                          11.584     0.003   0.0% |
  Calculate projections:                     0.221     0.221   0.0% |
  DenseAtomicCorrection:                     0.182     0.182   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           1.503     1.503   0.0% |
  Potential matrix:                          9.595     9.595   0.0% |
  Sum over cells:                            0.067     0.067   0.0% |
 LCAO to grid:                             279.191   279.191   0.9% |
 Set positions (LCAO WFS):                   2.945     0.721   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.586     1.586   0.0% |
  ST tci:                                    0.516     0.516   0.0% |
  mktci:                                     0.118     0.118   0.0% |
PWDescriptor:                                0.694     0.694   0.0% |
Redistribute:                                0.090     0.090   0.0% |
SCF-cycle:                               29053.289   626.485   2.1% ||
 Davidson:                               25896.797  5855.132  19.6% |-------|
  Apply H:                                1723.435  1694.168   5.7% |-|
   HMM T:                                   29.267    29.267   0.1% |
  Subspace diag:                          4080.661     0.053   0.0% |
   calc_h_matrix:                         2631.852   846.875   2.8% ||
    Apply H:                              1784.977  1752.656   5.9% |-|
     HMM T:                                 32.322    32.322   0.1% |
   diagonalize:                             74.907    74.907   0.3% |
   rotate_psi:                            1373.849  1373.849   4.6% |-|
  calc. matrices:                         8895.496  5423.232  18.1% |------|
   Apply H:                               3472.264  3410.936  11.4% |----|
    HMM T:                                  61.329    61.329   0.2% |
  diagonalize:                            2568.273  2568.273   8.6% |--|
  rotate_psi:                             2773.800  2773.800   9.3% |---|
 Density:                                 1568.156     0.011   0.0% |
  Atomic density matrices:                   3.682     3.682   0.0% |
  Mix:                                     638.397   638.397   2.1% ||
  Multipole moments:                         0.240     0.240   0.0% |
  Pseudo density:                          925.825   925.816   3.1% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              856.397     3.723   0.0% |
  Atomic:                                  116.647    54.206   0.2% |
   XC Correction:                           62.441    62.441   0.2% |
  Calculate atomic Hamiltonians:           552.245   552.245   1.8% ||
  Communicate:                               0.964     0.964   0.0% |
  Poisson:                                   2.288     2.288   0.0% |
  XC 3D grid:                              180.530   180.530   0.6% |
 Orthonormalize:                           105.454     0.003   0.0% |
  calc_s_matrix:                            17.695    17.695   0.1% |
  inverse-cholesky:                          1.244     1.244   0.0% |
  projections:                              58.050    58.050   0.2% |
  rotate_psi_s:                             28.462    28.462   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     118.630   118.630   0.4% |
-------------------------------------------------------------------
Total:                                             29897.249 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 22:14:22 2023
