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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 13:19:45 2023
Arch:   x86_64
Pid:    96271
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: 251.81 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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     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 Au    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 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 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 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 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 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 Au     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 Pd    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 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     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 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 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 Au     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:26:38  -239.243819
iter:   2 13:29:07  -222.361477  -1.32  -1.20
iter:   3 13:31:37  -233.750266  -1.23  -1.27
iter:   4 13:34:06  -210.711113  -1.01  -1.27
iter:   5 13:36:35  -198.834520  -0.94  -1.43
iter:   6 13:39:05  -190.438764  -1.92  -1.73
iter:   7 13:41:34  -187.228120  -2.12  -1.80
iter:   8 13:44:02  -186.062401  -2.28  -1.87
iter:   9 13:46:30  -185.390220  -2.24  -1.97
iter:  10 13:48:58  -185.453020  -2.80  -2.11
iter:  11 13:51:26  -186.191797  -2.94  -2.17
iter:  12 13:53:55  -185.219519  -3.02  -2.15
iter:  13 13:56:24  -184.900033  -3.20  -2.27
iter:  14 13:58:51  -184.854932c -3.35  -2.45
iter:  15 14:01:19  -184.735143c -3.71  -2.50
iter:  16 14:03:47  -184.727507c -3.94  -2.62
iter:  17 14:06:14  -184.750825c -3.98  -2.70
iter:  18 14:08:42  -184.680438c -4.03  -2.69
iter:  19 14:11:09  -184.652955c -3.94  -2.84
iter:  20 14:13:37  -184.647708c -4.54  -3.05
iter:  21 14:16:05  -184.644561c -4.91  -3.15
iter:  22 14:18:34  -184.642321c -5.11  -3.19
iter:  23 14:21:03  -184.650023c -5.08  -3.30
iter:  24 14:23:35  -184.642022c -5.21  -3.23
iter:  25 14:26:03  -184.641241c -5.78  -3.48
iter:  26 14:28:28  -184.640871c -5.63  -3.57
iter:  27 14:30:57  -184.641259c -5.97  -3.70
iter:  28 14:33:27  -184.640720c -5.96  -3.69
iter:  29 14:35:59  -184.640848c -6.42  -3.87
iter:  30 14:38:30  -184.640769c -6.46  -3.86
iter:  31 14:41:01  -184.640658c -6.76  -3.90
iter:  32 14:43:30  -184.640481c -6.28  -3.97
iter:  33 14:45:59  -184.640603c -6.73  -4.13c
iter:  34 14:48:29  -184.640434c -6.97  -4.13c
iter:  35 14:51:00  -184.640436c -7.54c -4.25c

Converged after 35 iterations.

Dipole moment: (-32.602058, -0.007535, -0.004790) |e|*Ang

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

Kinetic:       -310.625297
Potential:      +42.490260
External:        +0.000000
XC:             +89.409447
Entropy (-ST):   -3.430236
Local:           -4.199729
--------------------------
Free energy:   -186.355554
Extrapolated:  -184.640436

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44717    1.47878
  0   476     -0.42196    1.37596
  0   477     -0.40927    1.32021
  0   478     -0.40477    1.29985

  1   475     -0.36272    1.09880
  1   476     -0.34762    1.02363
  1   477     -0.33543    0.96272
  1   478     -0.32057    0.88882


Fermi level: -0.34289

No gap

Forces in eV/Ang:
  0 Pd   -0.06711   -0.23636   -0.19582
  1 Au    0.23265   -0.09618   -0.82623
  2 Pd    0.07983   -0.05155   -0.06967
  3 Pd    0.15663    0.01074    0.09647
  4 Pd    0.08359   -0.04813   -0.10598
  5 Pd    0.18232    0.01279    0.06280
  6 Pd    0.31962    0.16230    0.08553
  7 Au    0.36145   -0.25533    0.02493
  8 Pd    0.10275    0.02729    0.09684
  9 Au   -0.15747   -0.11636   -0.22680
 10 Pd   -0.01266   -0.02544   -0.10040
 11 Pd   -0.00389   -0.11076   -0.39444
 12 Au    0.06652    0.07691    0.61331
 13 Pd   -0.02322   -0.21902   -0.03517
 14 Au    0.02360   -0.10370    0.65003
 15 Pd   -0.04520   -0.20493    0.03301
 16 Pd    0.23209    0.13434    0.04929
 17 Pd   -0.00857   -0.03114    0.10005
 18 Pd   -0.00563   -0.00254    0.15695
 19 Pd   -0.14023   -0.01551    0.09184
 20 Pd    0.05901   -0.13915    0.05118
 21 Pd   -0.01442   -0.00329    0.02280
 22 Pd   -0.08184   -0.36353   -0.12151
 23 Pd    0.00452    0.08229   -0.10524
 24 Pd    0.11904    0.08916   -0.40346
 25 Au    0.03978   -0.12293    0.21429
 26 Pd   -0.01218    0.14253   -0.23819
 27 Pd   -0.01508    0.02134   -0.08678
 28 Pd   -0.15263    0.17608    0.01958
 29 Pd   -0.04589    0.10576   -0.04510
 30 Pd    0.09423    0.03119   -0.00459
 31 Pd    0.11337    0.13728    0.07645
 32 Pd    0.07536    0.13068    0.12428
 33 Pd   -0.01508    0.01290    0.09482
 34 Pd   -0.07869   -0.04383    0.00145
 35 Pd   -0.29502   -0.06067   -0.21732
 36 Au   -0.05377    0.25657    0.25536
 37 Au   -0.38707   -0.22198   -0.02987
 38 Pd   -0.37939    0.08943   -0.10330
 39 Pd   -0.14327    0.08791   -0.08605
 40 Pd   -0.07962   -0.00061    0.08089
 41 Au    0.03482   -0.00426    0.01692
 42 Pd    0.00738   -0.00512    0.40070
 43 Pd    0.08989    0.04599    0.06605
 44 Pd   -0.19750   -0.17118    0.10001
 45 Pd    0.01662    0.02562   -0.10568
 46 Pd    0.13771   -0.05347    0.06596
 47 Pd    0.04400   -0.21887    0.02866
 48 Pd   -0.22445   -0.11217    0.07870
 49 Au   -0.09834    0.16937   -0.42632
 50 Au   -0.00319    0.13216   -0.65535
 51 Pd    0.21433    0.12007    0.08779
 52 Pd   -0.00398   -0.16474   -0.08667
 53 Pd    0.20319    0.21359    0.21368
 54 Pd    0.02638    0.04587    0.10503
 55 Pd   -0.20813    0.17987    0.19995
 56 Pd   -0.06391   -0.04397   -0.24425
 57 Au   -0.04268    0.18310   -0.21285
 58 Pd   -0.03623   -0.14063   -0.39364
 59 Pd    0.01644    0.05404   -0.06496
 60 Pd   -0.02896    0.13647    0.01758
 61 Au    0.09329    0.16039    0.49817
 62 Pd    0.08500    0.28602    0.05879
 63 Au   -0.20019   -0.15170    0.61893

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.695561   -0.023636    9.980418    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.144301    2.447754    9.917377    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547784   -0.005155    9.993033    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.974228    2.458446   10.009647    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385688    3.271683   12.306235    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976797    0.820403   12.323113    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.571763    3.292726   12.325386    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.157181    0.793591   12.319325    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.550076    1.640977   14.643350    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.942817    4.083984   14.610986    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376064    1.635704   14.623625    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.795705    4.084544   14.594221    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.221510    4.922435   17.011829    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793772    2.435470   16.946981    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.379690    4.904374   17.015500    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954045    2.436879   16.953799    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.563009    4.928178   10.004929    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.957708    7.369002   10.010005    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376766    4.914490   10.015695    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.782071    7.370565   10.009184    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.220759    8.177325   12.321951    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794652    5.733539   12.319112    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.369145    8.154888   12.304681    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959017    5.742097   12.306308    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.389233    6.561908   14.593319    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.800071    8.998072   14.655094    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.213640    6.567245   14.609846    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632115    9.012498   14.624987    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.362066    0.017608   16.952455    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.629034    7.382692   16.945988    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549224    0.003119   16.950039    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.807430    7.385844   16.958143    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.384865    0.013068   10.012428    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794586    2.458662   10.009482    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.856873   -0.004383   10.000145    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.254005    2.451305    9.978268    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.696895    3.302153   12.342369    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.244800    0.796926   12.313846    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.176919    3.285439   12.306503    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.781767    0.827915   12.308227    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.206896    1.638187   14.641754    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.637105    4.095195   14.635357    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703010    1.637736   14.673735    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.130025    4.100219   14.640270    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.520051    4.897626   16.960499    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.122698    2.459934   16.939930    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.716043    4.909397   16.957093    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.287907    2.435485   16.953364    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.192414    4.903527   10.007870    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.623789    7.389053    9.957368    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.701952    4.927960    9.934465    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.142469    7.384123   10.008779    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539402    8.174766   12.308166    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.141355    5.755227   12.338200    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.055025    8.195827   12.327335    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.612809    5.751855   12.336828    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.045996    6.548595   14.609240    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.466883    9.028674   14.612380    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536178    6.538929   14.594301    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.960209    9.015768   14.627169    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.699376    0.013647   16.952256    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.967894    7.388155   17.000315    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.873243    0.028602   16.956377    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.101017    7.356947   17.012391    ( 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 14:54:52  -194.371978  -1.48
iter:   2 14:57:22  -214.851817  -1.44  -1.83
iter:   3 14:59:53  -187.612137  -1.92  -1.62
iter:   4 15:02:25  -185.671861  -2.59  -2.15
iter:   5 15:04:57  -185.358244  -3.10  -2.38
iter:   6 15:07:29  -185.170966  -3.32  -2.45
iter:   7 15:09:59  -185.074540c -3.38  -2.57
iter:   8 15:12:45  -185.003103c -3.73  -2.66
iter:   9 15:15:23  -184.996776c -3.85  -2.86
iter:  10 15:17:58  -184.987352c -4.41  -2.94
iter:  11 15:20:33  -184.983898c -4.86  -3.03
iter:  12 15:23:09  -184.978725c -4.96  -3.08
iter:  13 15:25:42  -184.980453c -4.83  -3.14
iter:  14 15:28:13  -184.976101c -4.85  -3.19
iter:  15 15:30:49  -184.973873c -5.26  -3.26
iter:  16 15:33:22  -184.975521c -5.38  -3.38
iter:  17 15:35:56  -184.973679c -5.53  -3.34
iter:  18 15:38:35  -184.973603c -5.54  -3.49
iter:  19 15:41:11  -184.972644c -5.54  -3.49
iter:  20 15:43:47  -184.972421c -5.98  -3.67
iter:  21 15:46:26  -184.972008c -6.06  -3.67
iter:  22 15:49:05  -184.972013c -6.18  -3.80
iter:  23 15:51:42  -184.972382c -5.99  -3.82
iter:  24 15:54:19  -184.971937c -6.30  -3.88
iter:  25 15:56:54  -184.972104c -6.63  -4.02c
iter:  26 15:59:27  -184.972032c -6.86  -4.06c
iter:  27 16:02:01  -184.972167c -6.96  -4.12c
iter:  28 16:04:34  -184.972171c -6.97  -4.17c
iter:  29 16:07:09  -184.972299c -7.17  -4.25c
iter:  30 16:09:43  -184.972233c -7.42c -4.28c

Converged after 30 iterations.

Dipole moment: (-34.850885, -2.989213, -0.009456) |e|*Ang

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

Kinetic:       -324.644340
Potential:      +53.926403
External:        +0.000000
XC:             +91.696636
Entropy (-ST):   -3.440069
Local:           -4.230898
--------------------------
Free energy:   -186.692267
Extrapolated:  -184.972233

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45177    1.47040
  0   476     -0.43003    1.38157
  0   477     -0.41600    1.32008
  0   478     -0.40467    1.26837

  1   475     -0.36532    1.07818
  1   476     -0.35689    1.03618
  1   477     -0.34430    0.97323
  1   478     -0.33158    0.90987


Fermi level: -0.34965

No gap

Forces in eV/Ang:
  0 Pd   -0.02604   -0.06054   -0.02771
  1 Au   -0.00895    0.00033   -0.24771
  2 Pd    0.05094   -0.01787   -0.04389
  3 Pd    0.09057    0.00182    0.05568
  4 Pd   -0.00836    0.00340   -0.06576
  5 Pd    0.07513   -0.00534    0.02060
  6 Pd   -0.04376   -0.02762   -0.17140
  7 Au   -0.08398    0.08803   -0.07705
  8 Pd    0.00830   -0.05005    0.01679
  9 Au    0.16591    0.07810    0.18007
 10 Pd   -0.02343    0.03944   -0.03358
 11 Pd   -0.04402    0.04786    0.07513
 12 Au    0.01754   -0.01087    0.21526
 13 Pd   -0.02408   -0.01980   -0.04942
 14 Au   -0.02532   -0.04649    0.16298
 15 Pd   -0.01016   -0.03968    0.01431
 16 Pd    0.06410    0.04156    0.04012
 17 Pd   -0.00994   -0.00959   -0.02914
 18 Pd    0.00132    0.00231    0.08610
 19 Pd   -0.04931   -0.03174    0.03986
 20 Pd    0.05631   -0.04896   -0.07371
 21 Pd   -0.02919   -0.01651   -0.04983
 22 Pd    0.00422   -0.01969   -0.05378
 23 Pd    0.06458   -0.02730   -0.07711
 24 Pd   -0.04461   -0.10454    0.07515
 25 Au   -0.02518    0.04114    0.04006
 26 Pd   -0.01678   -0.07600    0.08096
 27 Pd    0.01088    0.02614   -0.02644
 28 Pd   -0.02604    0.02957   -0.02392
 29 Pd   -0.01234    0.04580   -0.08583
 30 Pd    0.04214    0.03009    0.03951
 31 Pd    0.02638    0.00371    0.04800
 32 Pd    0.04055    0.04637    0.05674
 33 Pd   -0.03125   -0.01493   -0.03291
 34 Pd   -0.06133   -0.03546   -0.06022
 35 Pd   -0.02994   -0.01368   -0.01320
 36 Au    0.09257   -0.08330   -0.26688
 37 Au    0.10136    0.06173   -0.03018
 38 Pd   -0.03186   -0.00355   -0.05375
 39 Pd   -0.07376    0.03207   -0.05416
 40 Pd   -0.01743    0.05422   -0.01235
 41 Au   -0.14151    0.02551    0.21855
 42 Pd    0.03785   -0.04268   -0.01494
 43 Pd    0.00500    0.00095    0.03819
 44 Pd    0.01800   -0.03683    0.01976
 45 Pd    0.03484    0.00049    0.01253
 46 Pd   -0.00540   -0.05053    0.02679
 47 Pd   -0.01015   -0.01180    0.07814
 48 Pd   -0.07095    0.00839    0.05529
 49 Au    0.00342    0.02449   -0.19699
 50 Au    0.01525    0.01210   -0.19718
 51 Pd    0.04528    0.05298    0.05012
 52 Pd   -0.02435   -0.02791   -0.03206
 53 Pd   -0.05595   -0.00821   -0.11893
 54 Pd   -0.04218   -0.00747   -0.09820
 55 Pd   -0.00913    0.06008   -0.18669
 56 Pd    0.03642    0.05335    0.04335
 57 Au    0.03828   -0.08563    0.15673
 58 Pd    0.02768    0.08376    0.13575
 59 Pd   -0.01541   -0.06922    0.04211
 60 Pd    0.01503    0.04359    0.09130
 61 Au   -0.02635   -0.00425    0.12651
 62 Pd   -0.02742    0.02603    0.01318
 63 Au   -0.01104    0.04405    0.17206

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691667   -0.033967    9.974295    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.147030    2.446260    9.877344    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.554583   -0.007914    9.987161    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.986551    2.458814   10.017226    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.386110    3.271286   12.297410    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.987853    0.820027   12.326348    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.572096    3.292309   12.308139    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.153813    0.799086   12.311358    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.552611    1.635978   14.646713    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958324    4.090612   14.626927    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373319    1.639580   14.618382    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.790864    4.087978   14.596104    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.224473    4.922478   17.044951    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790788    2.429837   16.941056    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377317    4.897678   17.043531    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.952223    2.429312   16.955877    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.573659    4.934826   10.010068    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956493    7.367465   10.008433    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376820    4.914700   10.027538    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.774488    7.366873   10.014972    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.227810    8.169797   12.314762    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791253    5.731694   12.314066    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368302    8.146969   12.296910    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.966099    5.740442   12.296263    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.386284    6.551977   14.595060    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.797971    9.000582   14.662852    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.211625    6.561262   14.614847    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633057    9.015675   14.620737    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.356812    0.023618   16.950170    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.626965    7.389346   16.935953    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.555297    0.006882   16.954255    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.812098    7.388430   16.964570    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.390466    0.020180   10.020564    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.790954    2.457246   10.007417    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.848964   -0.008928    9.993631    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.246062    2.448855    9.973378    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.706089    3.297191   12.317458    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.249647    0.800097   12.310095    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.167427    3.286476   12.299025    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.771482    0.832795   12.300979    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.203738    1.644063   14.641700    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.622297    4.097896   14.659351    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.707236    1.633022   14.678487    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.131997    4.101054   14.645467    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.518864    4.890906   16.964234    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.126744    2.460395   16.939609    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.717647    4.903061   16.961050    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.287505    2.430723   16.962303    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.181142    4.902655   10.015124    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.622596    7.394405    9.929203    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.703557    4.931375    9.902636    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.150794    7.391784   10.015616    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.536695    8.169115   12.303307    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.138513    5.757732   12.328688    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050866    8.195746   12.318346    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.608508    5.761238   12.319741    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.048933    6.553687   14.610061    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.470360    9.022290   14.626009    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538607    6.545785   14.602777    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958797    9.009113   14.630707    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.700547    0.020550   16.962446    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.966517    7.390245   17.021972    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.871618    0.035976   16.958742    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.096635    7.359316   17.040913    ( 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 16:13:30  -187.770616  -2.23
iter:   2 16:16:02  -199.734585  -1.86  -2.11
iter:   3 16:18:35  -185.990350  -2.33  -1.78
iter:   4 16:21:08  -185.148275  -3.04  -2.42
iter:   5 16:23:40  -185.077327  -3.74  -2.80
iter:   6 16:26:13  -185.054832c -4.16  -2.94
iter:   7 16:28:44  -185.047273c -4.61  -3.06
iter:   8 16:31:16  -185.042506c -4.57  -3.17
iter:   9 16:33:48  -185.038821c -4.78  -3.27
iter:  10 16:37:06  -185.038938c -5.40  -3.43
iter:  11 16:39:52  -185.037508c -5.67  -3.44
iter:  12 16:42:25  -185.036752c -5.49  -3.57
iter:  13 16:44:58  -185.037045c -5.62  -3.71
iter:  14 16:47:30  -185.036725c -6.21  -3.85
iter:  15 16:50:00  -185.036683c -6.36  -3.89
iter:  16 16:52:34  -185.037727c -6.20  -3.89
iter:  17 16:55:10  -185.036447c -6.31  -3.76
iter:  18 16:57:47  -185.036236c -6.66  -4.04c
iter:  19 17:00:18  -185.036190c -6.79  -4.10c
iter:  20 17:02:55  -185.036090c -6.76  -4.21c
iter:  21 17:05:29  -185.036103c -7.04  -4.29c
iter:  22 17:08:00  -185.036583c -6.56  -4.35c
iter:  23 17:10:31  -185.036137c -7.05  -4.04c
iter:  24 17:13:04  -185.036143c -7.81c -4.56c

Converged after 24 iterations.

Dipole moment: (-35.178783, -3.673726, -0.011301) |e|*Ang

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

Kinetic:       -329.764643
Potential:      +58.082246
External:        +0.000000
XC:             +92.667404
Entropy (-ST):   -3.441144
Local:           -4.300579
--------------------------
Free energy:   -186.756715
Extrapolated:  -185.036143

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45506    1.46384
  0   476     -0.43560    1.38414
  0   477     -0.42010    1.31622
  0   478     -0.40728    1.25737

  1   475     -0.36893    1.07145
  1   476     -0.36087    1.03124
  1   477     -0.34888    0.97134
  1   478     -0.33645    0.90944


Fermi level: -0.35462

No gap

Forces in eV/Ang:
  0 Pd   -0.00477    0.00986   -0.01507
  1 Au   -0.01265   -0.00658   -0.15215
  2 Pd    0.00957    0.02110   -0.01349
  3 Pd   -0.00171   -0.01016   -0.01980
  4 Pd   -0.04038    0.03050    0.05653
  5 Pd   -0.07597   -0.00937    0.00848
  6 Pd   -0.04657   -0.02730   -0.03370
  7 Au   -0.01759    0.02575   -0.08089
  8 Pd   -0.00241    0.02512   -0.06164
  9 Au    0.00610    0.02885    0.04117
 10 Pd    0.01261    0.01584   -0.01687
 11 Pd   -0.00955    0.05737    0.12973
 12 Au   -0.02885   -0.00609    0.15231
 13 Pd   -0.01806    0.03871   -0.02386
 14 Au    0.00938    0.00361    0.11070
 15 Pd    0.00385    0.00912    0.03685
 16 Pd   -0.01671   -0.00888   -0.02978
 17 Pd   -0.00827    0.01146   -0.08513
 18 Pd    0.00432   -0.00302   -0.03718
 19 Pd    0.00684   -0.00877   -0.02513
 20 Pd   -0.01181    0.03700   -0.03714
 21 Pd    0.00720    0.00299    0.04623
 22 Pd    0.02681    0.07415    0.05225
 23 Pd   -0.01647   -0.04248    0.07613
 24 Pd   -0.02257   -0.02363    0.14304
 25 Au   -0.01995   -0.01754   -0.05218
 26 Pd   -0.02498   -0.05646    0.06308
 27 Pd    0.00071   -0.00843   -0.03478
 28 Pd    0.00935   -0.01157   -0.00231
 29 Pd    0.00732    0.00841   -0.04830
 30 Pd    0.00291    0.00378    0.05527
 31 Pd   -0.02218   -0.02839    0.03576
 32 Pd    0.00037   -0.01202   -0.02994
 33 Pd    0.00636   -0.00838   -0.10023
 34 Pd   -0.00282    0.00276   -0.04225
 35 Pd    0.02432   -0.00361   -0.01954
 36 Au   -0.02149    0.03200   -0.08804
 37 Au    0.03863    0.02137    0.00131
 38 Pd    0.10576    0.00039    0.04381
 39 Pd    0.06631   -0.04087    0.05429
 40 Pd    0.01059    0.00139   -0.06141
 41 Au    0.01089    0.00363   -0.05169
 42 Pd   -0.01564    0.03418   -0.09647
 43 Pd   -0.01763   -0.00813   -0.08084
 44 Pd    0.03467    0.02451    0.03291
 45 Pd    0.01837   -0.01012    0.04188
 46 Pd   -0.00892   -0.00161    0.04257
 47 Pd   -0.01240    0.01211    0.08042
 48 Pd    0.01222    0.02502   -0.01983
 49 Au    0.02758   -0.01632   -0.14533
 50 Au    0.00519    0.00030   -0.11361
 51 Pd   -0.03096    0.00304   -0.02502
 52 Pd   -0.00471    0.05360    0.05436
 53 Pd   -0.07301   -0.06508   -0.06467
 54 Pd   -0.01109   -0.01941   -0.04891
 55 Pd    0.06910   -0.07731   -0.10460
 56 Pd    0.02895   -0.00139    0.03540
 57 Au    0.01313   -0.03503    0.05934
 58 Pd    0.01563    0.02279    0.13509
 59 Pd    0.00877   -0.04057    0.03302
 60 Pd    0.01133   -0.00562    0.08178
 61 Au   -0.01198   -0.02081    0.06020
 62 Pd   -0.02142   -0.03161    0.02441
 63 Au    0.01064    0.02375    0.10062

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688724   -0.039156    9.968052    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.148196    2.444024    9.832394    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.559638   -0.006754    9.982092    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.993246    2.457703   10.018839    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381474    3.274852   12.300050    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.984190    0.818681   12.329445    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.568168    3.289549   12.295986    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.152276    0.803438   12.296916    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.554184    1.637134   14.640726    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.965478    4.096849   14.638511    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373611    1.643376   14.612957    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787253    4.096542   14.611700    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.222474    4.922199   17.085203    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.786796    2.430860   16.934808    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377597    4.894274   17.076040    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.951567    2.425552   16.962014    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.578055    4.937708   10.008868    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.954750    7.368056    9.996975    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377385    4.914380   10.029264    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.770850    7.363836   10.014987    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.229987    8.170223   12.306714    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790499    5.731193   12.317991    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370936    8.150671   12.299377    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967305    5.734527   12.300946    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.382659    6.544681   14.612308    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.794570    8.998612   14.661009    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.207245    6.551818   14.624068    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633500    9.016205   14.613481    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.354535    0.026115   16.948904    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.626649    7.394350   16.924412    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.559212    0.009390   16.963621    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.812116    7.386788   16.972925    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.393690    0.022839   10.021272    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.789971    2.455537    9.993670    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.844289   -0.011019    9.984888    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.243551    2.446798    9.966982    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.707240    3.300820   12.295525    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.254530    0.802980   12.308282    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.174498    3.287621   12.300625    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.774483    0.830247   12.304204    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.203115    1.647046   14.634008    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.616926    4.099640   14.663994    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.707210    1.635309   14.670540    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.131182    4.100674   14.637581    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.521610    4.889832   16.971083    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131240    2.459434   16.944346    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.718142    4.899468   16.969068    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.285951    2.428607   16.977506    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.175900    4.904832   10.016458    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.625056    7.395908    9.893498    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.704995    4.933928    9.867892    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.152058    7.396646   10.016118    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534749    8.172483   12.307676    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128759    5.751658   12.316940    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.047578    8.193420   12.308225    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.614300    5.756582   12.298953    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053776    6.555634   14.613550    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.473486    9.015790   14.639014    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541611    6.551158   14.622240    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.959406    9.000880   14.636373    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702426    0.024003   16.978353    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.964883    7.389533   17.043678    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868549    0.037181   16.963525    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.094628    7.362605   17.072101    ( 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 17:16:48  -186.185203  -2.38
iter:   2 17:19:23  -187.061193  -2.45  -2.26
iter:   3 17:21:55  -186.360036  -2.76  -2.21
iter:   4 17:24:27  -185.118614  -3.57  -2.28
iter:   5 17:27:00  -185.101497  -4.25  -2.96
iter:   6 17:29:31  -185.092053c -4.35  -3.05
iter:   7 17:32:01  -185.086193c -4.65  -3.16
iter:   8 17:34:30  -185.082727c -4.81  -3.30
iter:   9 17:37:01  -185.081798c -5.40  -3.43
iter:  10 17:39:31  -185.088255c -5.43  -3.50
iter:  11 17:42:02  -185.081339c -5.33  -3.31
iter:  12 17:44:32  -185.080902c -5.77  -3.69
iter:  13 17:47:04  -185.080713c -6.04  -3.82
iter:  14 17:49:37  -185.080629c -6.33  -3.90
iter:  15 17:52:11  -185.080371c -6.44  -4.01c
iter:  16 17:54:45  -185.080874c -6.37  -4.00c
iter:  17 17:57:17  -185.080187c -6.49  -3.90
iter:  18 17:59:44  -185.080122c -6.82  -4.16c
iter:  19 18:02:13  -185.080104c -7.12  -4.30c
iter:  20 18:04:41  -185.080183c -6.81  -4.38c
iter:  21 18:07:09  -185.080132c -7.52c -4.56c

Converged after 21 iterations.

Dipole moment: (-35.634575, -4.232945, -0.012068) |e|*Ang

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

Kinetic:       -338.178415
Potential:      +65.043535
External:        +0.000000
XC:             +94.094710
Entropy (-ST):   -3.432684
Local:           -4.323621
--------------------------
Free energy:   -186.796475
Extrapolated:  -185.080132

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45968    1.45972
  0   476     -0.44104    1.38316
  0   477     -0.42430    1.30956
  0   478     -0.41287    1.25700

  1   475     -0.37204    1.05869
  1   476     -0.36401    1.01859
  1   477     -0.35275    0.96234
  1   478     -0.34038    0.90078


Fermi level: -0.36029

No gap

Forces in eV/Ang:
  0 Pd    0.00692    0.03604   -0.01699
  1 Au   -0.01140    0.00127   -0.06028
  2 Pd   -0.00902    0.01733   -0.02203
  3 Pd   -0.04303   -0.01002   -0.03979
  4 Pd    0.03110   -0.00094    0.05772
  5 Pd   -0.05067    0.00064   -0.02628
  6 Pd   -0.03912   -0.01095    0.01903
  7 Au   -0.00929    0.02454   -0.05688
  8 Pd   -0.02830    0.03146   -0.03340
  9 Au   -0.08922   -0.02725    0.00544
 10 Pd    0.01877   -0.01416    0.00436
 11 Pd    0.03413    0.01730    0.09392
 12 Au    0.01252   -0.00930    0.05559
 13 Pd    0.00658    0.03233   -0.00009
 14 Au   -0.00248    0.01831    0.07404
 15 Pd    0.00540    0.03381    0.01416
 16 Pd   -0.04407   -0.02665   -0.04611
 17 Pd   -0.00536    0.00845   -0.00726
 18 Pd   -0.00101   -0.00432   -0.04399
 19 Pd    0.03307    0.01365   -0.02735
 20 Pd   -0.00740   -0.00934   -0.02294
 21 Pd    0.02013    0.01764    0.07806
 22 Pd   -0.00943    0.01996    0.05010
 23 Pd   -0.06337    0.04142    0.08800
 24 Pd    0.00048    0.04411    0.10783
 25 Au    0.01637    0.00124   -0.00885
 26 Pd    0.01597   -0.00954   -0.00234
 27 Pd   -0.02010   -0.02476   -0.02013
 28 Pd    0.01938   -0.01916    0.00186
 29 Pd    0.00546   -0.02380   -0.00639
 30 Pd   -0.03602   -0.01901   -0.01041
 31 Pd   -0.02993   -0.00479    0.02283
 32 Pd   -0.01800   -0.02372   -0.03937
 33 Pd    0.02526    0.00457   -0.01823
 34 Pd    0.03269    0.02482    0.00036
 35 Pd    0.03498    0.00572   -0.03407
 36 Au   -0.01600    0.01496   -0.04348
 37 Au    0.00725   -0.01651   -0.01349
 38 Pd    0.02696    0.00139    0.02953
 39 Pd    0.05631   -0.01992    0.03017
 40 Pd    0.03058   -0.02853    0.00084
 41 Au    0.05544    0.01058   -0.03762
 42 Pd   -0.02282    0.03230   -0.03372
 43 Pd   -0.01040   -0.00046   -0.05831
 44 Pd    0.00408    0.02754    0.02362
 45 Pd   -0.00687   -0.00534   -0.00822
 46 Pd   -0.00858    0.01471    0.00241
 47 Pd   -0.00616    0.02119   -0.00274
 48 Pd    0.04426    0.00765   -0.04541
 49 Au    0.00535   -0.01615   -0.05332
 50 Au    0.00486   -0.02244   -0.07259
 51 Pd   -0.03558   -0.02474   -0.04520
 52 Pd    0.01827    0.00167    0.04771
 53 Pd    0.00787   -0.00717    0.00572
 54 Pd    0.00038   -0.02483    0.00219
 55 Pd    0.03719   -0.02090   -0.01439
 56 Pd    0.00978   -0.03777   -0.00394
 57 Au   -0.02565    0.00264   -0.00489
 58 Pd   -0.03476   -0.03814    0.04851
 59 Pd    0.02650    0.02439    0.04965
 60 Pd    0.00946   -0.02164   -0.00267
 61 Au    0.00637   -0.00298    0.03947
 62 Pd    0.00317   -0.02394    0.01473
 63 Au    0.00592   -0.00432    0.04210

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687901   -0.038157    9.962467    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.147532    2.443271    9.801791    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.561502   -0.004769    9.976096    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.992236    2.456110   10.015711    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.384783    3.275522   12.306427    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.979143    0.818322   12.327390    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.561602    3.287116   12.290740    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.149454    0.809661   12.283023    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.551246    1.640443   14.635414    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.959113    4.096485   14.646771    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375567    1.643430   14.610790    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789808    4.102146   14.629580    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.224543    4.920791   17.112130    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.785898    2.434202   16.931583    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.376637    4.894174   17.102184    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.951675    2.427355   16.966116    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.575816    4.936472   10.003482    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.953220    7.368979    9.992594    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377402    4.913751   10.026742    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.772543    7.363972   10.012714    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.231442    8.166962   12.299417    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.792202    5.733039   12.328559    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370067    8.152364   12.304938    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960652    5.738387   12.311763    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.380931    6.546245   14.632528    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.795419    8.999062   14.661378    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.207842    6.546357   14.627567    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631046    9.013726   14.607673    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.355298    0.025640   16.948197    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.626782    7.394063   16.917823    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.556770    0.008376   16.965682    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.809154    7.386361   16.980007    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.393494    0.022092   10.018121    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792277    2.455350    9.987033    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.845548   -0.009296    9.980919    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.245771    2.446432    9.959305    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.707882    3.302317   12.276769    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.258329    0.802372   12.304884    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.177588    3.288351   12.303140    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.780358    0.828128   12.307272    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.206426    1.645419   14.632149    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.619225    4.102332   14.666588    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.705168    1.639115   14.664934    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.130021    4.100725   14.628809    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.522636    4.891643   16.977132    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.132524    2.458558   16.944332    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.717439    4.898889   16.972494    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.284558    2.429837   16.983421    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.177775    4.906265   10.012384    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.626139    7.395428    9.869331    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.706493    4.932294    9.840326    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.149589    7.396466   10.011745    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.536081    8.172052   12.314178    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126531    5.749727   12.312029    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045626    8.189288   12.303424    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.619889    5.755020   12.286820    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057224    6.552245   14.614217    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.471647    9.012651   14.645514    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538157    6.549116   14.636531    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962894    9.000364   14.645824    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704576    0.023687   16.984811    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.964941    7.389443   17.060524    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867730    0.036038   16.967437    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.093827    7.363560   17.093562    ( 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 18:10:47  -185.721011  -2.62
iter:   2 18:13:16  -186.054405  -2.75  -2.40
iter:   3 18:15:47  -185.867389c -3.05  -2.39
iter:   4 18:18:17  -185.122256  -3.80  -2.36
iter:   5 18:20:47  -185.112306  -4.48  -3.07
iter:   6 18:23:15  -185.104974c -4.66  -3.17
iter:   7 18:25:40  -185.101617c -4.87  -3.31
iter:   8 18:28:09  -185.101139c -5.32  -3.47
iter:   9 18:30:39  -185.100683c -5.72  -3.52
iter:  10 18:33:06  -185.101274c -5.61  -3.62
iter:  11 18:35:33  -185.100816c -5.64  -3.58
iter:  12 18:38:02  -185.100117c -6.22  -3.79
iter:  13 18:40:33  -185.099980c -6.54  -3.96
iter:  14 18:43:05  -185.099925c -6.68  -3.99
iter:  15 18:45:34  -185.099833c -6.66  -4.10c
iter:  16 18:48:08  -185.099608c -6.83  -4.08c
iter:  17 18:50:40  -185.099699c -6.98  -4.22c
iter:  18 18:53:11  -185.099541c -6.93  -4.19c
iter:  19 18:55:45  -185.099551c -7.23  -4.37c
iter:  20 18:58:19  -185.099560c -7.04  -4.47c
iter:  21 19:00:51  -185.099564c -7.68c -4.64c

Converged after 21 iterations.

Dipole moment: (-36.004804, -4.332866, -0.010637) |e|*Ang

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

Kinetic:       -344.165362
Potential:      +70.006503
External:        +0.000000
XC:             +95.118336
Entropy (-ST):   -3.426170
Local:           -4.345956
--------------------------
Free energy:   -186.812649
Extrapolated:  -185.099564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46312    1.45885
  0   476     -0.44427    1.38133
  0   477     -0.42676    1.30411
  0   478     -0.41714    1.25984

  1   475     -0.37444    1.05243
  1   476     -0.36661    1.01328
  1   477     -0.35563    0.95844
  1   478     -0.34262    0.89376


Fermi level: -0.36395

No gap

Forces in eV/Ang:
  0 Pd    0.01375    0.02288   -0.02285
  1 Au   -0.00186    0.00270   -0.01929
  2 Pd   -0.01338    0.00305   -0.02835
  3 Pd   -0.03210    0.00455   -0.01886
  4 Pd    0.01219    0.01246    0.03222
  5 Pd   -0.00582    0.00258   -0.03241
  6 Pd    0.01304    0.01450    0.00475
  7 Au    0.00655   -0.02460   -0.01296
  8 Pd   -0.02303   -0.00100   -0.01535
  9 Au   -0.01993   -0.02268   -0.01860
 10 Pd   -0.00157   -0.01446    0.01208
 11 Pd    0.00884   -0.00283    0.05434
 12 Au    0.00989    0.00579   -0.00312
 13 Pd    0.01342    0.01517    0.01996
 14 Au   -0.00080    0.01584    0.03067
 15 Pd    0.00308    0.01492   -0.00435
 16 Pd   -0.02656   -0.02242   -0.02347
 17 Pd    0.00228   -0.00107    0.04526
 18 Pd   -0.00555    0.00220    0.02090
 19 Pd    0.02044    0.01148   -0.00291
 20 Pd   -0.01685    0.00186   -0.01882
 21 Pd   -0.00945    0.00298    0.04064
 22 Pd    0.00300   -0.00614    0.02738
 23 Pd   -0.02309    0.01456    0.04509
 24 Pd   -0.00456    0.02399    0.06396
 25 Au    0.02730    0.01308   -0.02920
 26 Pd    0.02462    0.02098   -0.00743
 27 Pd   -0.01259   -0.01381   -0.01112
 28 Pd    0.00073   -0.01097   -0.00244
 29 Pd    0.00153   -0.02819    0.00968
 30 Pd   -0.01832   -0.00916   -0.03646
 31 Pd   -0.00714   -0.00963    0.01914
 32 Pd   -0.00900   -0.01666   -0.01837
 33 Pd    0.01505    0.00848    0.03364
 34 Pd    0.02374    0.01314    0.02200
 35 Pd    0.02219    0.00975   -0.04003
 36 Au   -0.03184    0.02367   -0.00837
 37 Au   -0.01266   -0.01965   -0.00517
 38 Pd    0.00502    0.01049    0.01615
 39 Pd    0.01550   -0.02235   -0.00533
 40 Pd    0.02532   -0.02289    0.02172
 41 Au    0.04177   -0.00542   -0.04842
 42 Pd   -0.00861    0.01936   -0.01257
 43 Pd   -0.02587   -0.00707   -0.02330
 44 Pd   -0.01929    0.01926    0.02360
 45 Pd   -0.01703    0.00405   -0.03393
 46 Pd    0.00679    0.01658   -0.01041
 47 Pd    0.00471    0.00869   -0.03194
 48 Pd    0.03303    0.00006   -0.02509
 49 Au    0.00050   -0.01364    0.00435
 50 Au    0.00035   -0.01172   -0.03261
 51 Pd   -0.02010   -0.02134   -0.02867
 52 Pd    0.00069   -0.00033    0.02651
 53 Pd    0.02085    0.01022    0.00040
 54 Pd    0.01188   -0.00283    0.00466
 55 Pd    0.01833   -0.00935    0.00572
 56 Pd   -0.00072   -0.01927   -0.01262
 57 Au   -0.01709   -0.00040   -0.02830
 58 Pd   -0.03442   -0.01483    0.02681
 59 Pd    0.00114    0.02899    0.03509
 60 Pd   -0.00184   -0.00640   -0.02727
 61 Au   -0.00567    0.00489    0.02919
 62 Pd    0.01087   -0.01253    0.01280
 63 Au    0.00340   -0.00991   -0.00388

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689199   -0.035506    9.956948    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.146980    2.443332    9.784985    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.560958   -0.003870    9.969533    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.988709    2.456267   10.012798    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.386988    3.277830   12.312374    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977378    0.818436   12.322557    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.560814    3.287990   12.287233    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.148481    0.809158   12.275447    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547270    1.640744   14.631436    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.956845    4.094440   14.649201    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375651    1.642061   14.611228    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.791052    4.104455   14.644452    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.226554    4.921078   17.124074    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787053    2.437263   16.932618    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.376001    4.895736   17.117665    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.952012    2.429388   16.967200    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.572274    4.933490    9.998928    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.952901    7.369030    9.996756    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376661    4.913900   10.030064    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.775227    7.365116   10.012062    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.230136    8.165904   12.293292    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790937    5.733764   12.337087    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370536    8.152144   12.310082    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.956263    5.740791   12.320820    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.379008    6.548459   14.649559    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.799072    9.001421   14.657454    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.211074    6.546339   14.629086    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.628706    9.011357   14.603690    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.355227    0.024351   16.947294    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.626903    7.390718   16.915672    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.554150    0.007266   16.962079    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.807547    7.384714   16.985817    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.392778    0.020115   10.015206    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794687    2.456237    9.988687    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.848363   -0.007437    9.981732    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.249203    2.447470    9.950878    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.704537    3.305436   12.265861    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.259127    0.800317   12.302762    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.179493    3.290083   12.305753    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.783702    0.824430   12.307033    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.210799    1.642457   14.634055    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.623986    4.102685   14.662948    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703761    1.642677   14.660676    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.125912    4.099679   14.622831    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.520594    4.894524   16.982883    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131106    2.458829   16.939938    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.718156    4.900349   16.972774    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.284618    2.431236   16.982357    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.182017    4.906960   10.008293    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.626764    7.393626    9.858779    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.707224    4.930416    9.823648    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.146494    7.394202   10.006932    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.536142    8.171902   12.319812    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.127546    5.750060   12.308524    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046111    8.187478   12.300950    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.624486    5.753462   12.280723    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.058835    6.549256   14.613386    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.469324    9.010269   14.645909    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.532758    6.547755   14.647364    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.963888    9.003055   14.654386    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.705208    0.023340   16.984770    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.963696    7.389966   17.072119    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868529    0.034165   16.970832    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.093914    7.363157   17.102766    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:04:20  -185.580456  -2.90
iter:   2 19:06:40  -188.847218  -2.62  -2.47
iter:   3 19:09:02  -185.214726  -3.00  -2.07
iter:   4 19:11:20  -185.118781  -3.93  -2.84
iter:   5 19:13:37  -185.116823c -4.44  -3.24
iter:   6 19:15:54  -185.110174c -5.00  -3.22
iter:   7 19:18:14  -185.108138c -5.15  -3.44
iter:   8 19:20:37  -185.107694c -5.41  -3.58
iter:   9 19:22:54  -185.107688c -5.93  -3.65
iter:  10 19:25:14  -185.107268c -6.15  -3.72
iter:  11 19:27:18  -185.107150c -5.86  -3.74
iter:  12 19:29:23  -185.107173c -6.15  -4.00c
iter:  13 19:31:31  -185.106924c -6.55  -3.98
iter:  14 19:33:41  -185.106923c -6.98  -4.14c
iter:  15 19:35:52  -185.107007c -6.96  -4.19c
iter:  16 19:38:17  -185.106732c -7.00  -4.11c
iter:  17 19:40:41  -185.106736c -6.95  -4.30c
iter:  18 19:43:06  -185.106728c -7.36  -4.41c
iter:  19 19:45:32  -185.106677c -7.45c -4.42c

Converged after 19 iterations.

Dipole moment: (-36.401450, -4.380132, -0.009965) |e|*Ang

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

Kinetic:       -347.441602
Potential:      +72.748606
External:        +0.000000
XC:             +95.648403
Entropy (-ST):   -3.423249
Local:           -4.350459
--------------------------
Free energy:   -186.818301
Extrapolated:  -185.106677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46512    1.45907
  0   476     -0.44603    1.38054
  0   477     -0.42803    1.30106
  0   478     -0.41988    1.26357

  1   475     -0.37554    1.04821
  1   476     -0.36798    1.01046
  1   477     -0.35681    0.95460
  1   478     -0.34385    0.89021


Fermi level: -0.36589

No gap

Forces in eV/Ang:
  0 Pd    0.00615   -0.00047   -0.01458
  1 Au    0.00493   -0.00106    0.01793
  2 Pd   -0.00409   -0.00472   -0.02379
  3 Pd   -0.00040    0.01197   -0.00108
  4 Pd    0.00959   -0.00280    0.01253
  5 Pd    0.01896    0.00766   -0.01996
  6 Pd    0.01273    0.00534    0.00056
  7 Au    0.00502    0.00371   -0.00607
  8 Pd    0.00567   -0.00038   -0.01709
  9 Au   -0.00388   -0.00434   -0.00100
 10 Pd   -0.00171   -0.01626    0.00427
 11 Pd    0.01033   -0.00998    0.01163
 12 Au    0.01331    0.00161   -0.03994
 13 Pd    0.00839   -0.00632    0.02600
 14 Au   -0.00945    0.00050   -0.00124
 15 Pd   -0.00403   -0.00084   -0.01366
 16 Pd    0.00159   -0.00272   -0.00322
 17 Pd    0.00600   -0.00814    0.06207
 18 Pd   -0.00071    0.00656    0.04831
 19 Pd   -0.00313   -0.00566    0.01230
 20 Pd    0.00448   -0.00899   -0.01340
 21 Pd   -0.00851   -0.00574    0.01912
 22 Pd   -0.00554   -0.02344    0.01597
 23 Pd    0.00392    0.00613    0.02061
 24 Pd   -0.00438    0.01358    0.02059
 25 Au   -0.00430   -0.01246   -0.00842
 26 Pd    0.00885    0.01574   -0.01412
 27 Pd    0.01138    0.00126   -0.00908
 28 Pd   -0.00877   -0.00427   -0.00605
 29 Pd    0.00373   -0.00976    0.01694
 30 Pd    0.00117    0.00015   -0.03216
 31 Pd    0.00781    0.01017   -0.00140
 32 Pd    0.00150   -0.00163   -0.00510
 33 Pd   -0.00338    0.01156    0.05338
 34 Pd    0.00734   -0.00565    0.02002
 35 Pd    0.00032    0.00222   -0.02330
 36 Au    0.00482   -0.00890   -0.01023
 37 Au   -0.00625   -0.00309    0.00061
 38 Pd   -0.02635    0.00297    0.00949
 39 Pd   -0.01525    0.00537   -0.00450
 40 Pd   -0.01114   -0.00571    0.01261
 41 Au   -0.01492    0.00085   -0.02049
 42 Pd    0.00529   -0.00759   -0.02141
 43 Pd    0.00951   -0.00515   -0.00961
 44 Pd   -0.01328   -0.00762    0.00590
 45 Pd   -0.00873    0.00648   -0.02592
 46 Pd    0.00099    0.00651   -0.01242
 47 Pd    0.00781    0.00694   -0.03080
 48 Pd   -0.00083   -0.00299    0.00527
 49 Au   -0.00161   -0.00356    0.03731
 50 Au    0.00190    0.00146   -0.00284
 51 Pd    0.00649   -0.00742   -0.00543
 52 Pd    0.00120   -0.00968    0.00700
 53 Pd    0.02042    0.01049   -0.00598
 54 Pd   -0.00012    0.00567   -0.00431
 55 Pd   -0.01277    0.02073    0.00655
 56 Pd   -0.01024    0.00514   -0.01505
 57 Au   -0.01034    0.01340   -0.01143
 58 Pd   -0.00477   -0.00692    0.00508
 59 Pd   -0.00333    0.00468    0.00819
 60 Pd    0.00394    0.00054   -0.03165
 61 Au   -0.00510    0.00776    0.01675
 62 Pd   -0.00436    0.00076    0.01058
 63 Au   -0.00997    0.00697   -0.02098

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690394   -0.034351    9.954299    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.147135    2.443330    9.784889    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.560063   -0.004012    9.965480    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.987236    2.457636   10.011568    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388522    3.278118   12.315770    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978436    0.819344   12.318953    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.561735    3.288645   12.287055    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.148683    0.809544   12.273052    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546820    1.641038   14.628193    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.955258    4.093309   14.649289    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375639    1.639737   14.612055    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792764    4.103897   14.649750    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.228379    4.921248   17.120895    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788392    2.437693   16.936070    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.374839    4.896496   17.119908    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.951731    2.430237   16.965851    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.571011    4.932109    9.997169    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.953551    7.368207   10.004742    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376420    4.914677   10.035751    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.775908    7.364868   10.012980    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.230038    8.165027   12.290471    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.789848    5.733367   12.341633    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370107    8.150058   12.313648    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.955320    5.742060   12.325994    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378056    6.550885   14.656447    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.799436    9.000459   14.655067    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.212897    6.548169   14.627864    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.629444    9.010779   14.601846    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.354534    0.023175   16.946456    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.627492    7.388490   16.917454    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553351    0.006848   16.957454    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.807754    7.385287   16.986785    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.392506    0.019072   10.013452    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795037    2.457818    9.995070    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.850245   -0.007431    9.984404    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.250602    2.448094    9.946488    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.703984    3.305196   12.262707    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.258739    0.799532   12.302486    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.177681    3.290724   12.307918    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.783370    0.823881   12.306931    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.210728    1.640861   14.635793    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.623957    4.102798   14.658707    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703830    1.642891   14.656557    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.125918    4.098770   14.619880    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.518831    4.894733   16.984766    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.129634    2.459582   16.936073    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.718251    4.901724   16.971286    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.285493    2.432736   16.978330    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.183534    4.906931   10.007549    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.626884    7.392444    9.861680    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.707572    4.929910    9.820799    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.145991    7.392433   10.004783    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.536425    8.171148   12.322315    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130008    5.750996   12.307142    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046319    8.187620   12.300065    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.624517    5.754894   12.280389    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.058010    6.548951   14.611631    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.467473    9.011349   14.644411    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.530886    6.546451   14.650674    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.963833    9.004385   14.657334    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.705825    0.022934   16.980838    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.962805    7.390764   17.075754    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868171    0.033277   16.972775    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.093091    7.363926   17.101225    ( 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 19:49:05  -185.148757  -3.57
iter:   2 19:51:30  -185.391354  -3.71  -3.03
iter:   3 19:53:54  -185.133753c -3.99  -2.59
iter:   4 19:56:18  -185.110865c -4.93  -3.10
iter:   5 19:58:51  -185.110435c -5.54  -3.66
iter:   6 20:01:18  -185.110124c -5.77  -3.77
iter:   7 20:03:41  -185.110102c -5.92  -3.90
iter:   8 20:06:09  -185.110031c -6.21  -4.04c
iter:   9 20:08:35  -185.110015c -6.50  -4.16c
iter:  10 20:11:01  -185.110269c -6.62  -4.15c
iter:  11 20:13:28  -185.109940c -6.70  -4.09c
iter:  12 20:15:54  -185.109893c -6.96  -4.41c
iter:  13 20:18:19  -185.109926c -7.32  -4.51c
iter:  14 20:21:26  -185.109887c -7.54c -4.56c

Converged after 14 iterations.

Dipole moment: (-36.158792, -4.213211, -0.009233) |e|*Ang

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

Kinetic:       -346.970334
Potential:      +72.332179
External:        +0.000000
XC:             +95.585159
Entropy (-ST):   -3.422610
Local:           -4.345586
--------------------------
Free energy:   -186.821192
Extrapolated:  -185.109887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46558    1.45933
  0   476     -0.44680    1.38214
  0   477     -0.42811    1.29964
  0   478     -0.42062    1.26519

  1   475     -0.37600    1.04852
  1   476     -0.36854    1.01129
  1   477     -0.35701    0.95368
  1   478     -0.34424    0.89023


Fermi level: -0.36628

No gap

Forces in eV/Ang:
  0 Pd   -0.00300   -0.01555    0.00042
  1 Au    0.00484    0.00271    0.01057
  2 Pd    0.00287   -0.00714   -0.01044
  3 Pd    0.01546    0.00991    0.00145
  4 Pd   -0.01079   -0.00613    0.00733
  5 Pd    0.00794   -0.00038   -0.00863
  6 Pd    0.01204    0.00377   -0.00518
  7 Au    0.00864   -0.01189   -0.00571
  8 Pd    0.01427   -0.01525   -0.00946
  9 Au    0.02157    0.00787    0.01489
 10 Pd   -0.00459    0.00866    0.00936
 11 Pd   -0.01879   -0.00687   -0.01026
 12 Au   -0.00265    0.00187   -0.02799
 13 Pd   -0.00305   -0.00840    0.01928
 14 Au   -0.00162   -0.00319   -0.00524
 15 Pd   -0.00563   -0.01043   -0.01252
 16 Pd    0.01451    0.00794    0.00221
 17 Pd    0.00495   -0.00415    0.03222
 18 Pd    0.00158    0.00587    0.03125
 19 Pd   -0.01452   -0.01075    0.00878
 20 Pd    0.00069    0.01356    0.00219
 21 Pd   -0.00123   -0.00430    0.00531
 22 Pd    0.00361   -0.00095   -0.00362
 23 Pd    0.01189   -0.01246    0.00399
 24 Pd   -0.00389   -0.01723   -0.00709
 25 Au    0.00271   -0.00312   -0.00663
 26 Pd   -0.00552    0.01305   -0.00657
 27 Pd    0.00007    0.00653   -0.00386
 28 Pd   -0.01334    0.00406   -0.00364
 29 Pd   -0.00131    0.00734    0.01022
 30 Pd    0.00753    0.00790   -0.02181
 31 Pd    0.01114    0.00757   -0.00349
 32 Pd    0.00916    0.00533   -0.00207
 33 Pd   -0.00565    0.00371    0.02762
 34 Pd   -0.00481   -0.01129    0.00885
 35 Pd   -0.01376   -0.00041   -0.00052
 36 Au    0.00127    0.00295   -0.00966
 37 Au   -0.00004    0.00552   -0.00506
 38 Pd   -0.00375   -0.00269   -0.00507
 39 Pd   -0.01408    0.00381   -0.00729
 40 Pd   -0.01834    0.00321    0.00583
 41 Au   -0.00209   -0.00048   -0.00898
 42 Pd    0.00765   -0.01144   -0.01222
 43 Pd    0.00078    0.00776   -0.00032
 44 Pd   -0.00614   -0.00943   -0.00196
 45 Pd   -0.00342    0.00011   -0.01221
 46 Pd    0.00147   -0.00470   -0.01778
 47 Pd    0.01178   -0.00069   -0.02085
 48 Pd   -0.01240   -0.00430    0.01254
 49 Au    0.00193   -0.00031    0.01658
 50 Au   -0.00038    0.00391    0.00016
 51 Pd    0.01514    0.00487    0.00470
 52 Pd   -0.01139   -0.00064    0.00104
 53 Pd   -0.00391    0.00047    0.00180
 54 Pd    0.00751    0.00640   -0.00662
 55 Pd   -0.00669    0.00144    0.00723
 56 Pd   -0.00215    0.00572   -0.01433
 57 Au    0.01211   -0.00338    0.00290
 58 Pd    0.00526    0.01010   -0.00476
 59 Pd   -0.02057   -0.00959   -0.00895
 60 Pd    0.00417    0.00981   -0.01709
 61 Au   -0.00757    0.00332    0.01905
 62 Pd   -0.00428    0.00498    0.00142
 63 Au   -0.00382    0.00508   -0.01807

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    74.875    74.875   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    320.092   320.092   1.3% ||
Hamiltonian:                                42.899     0.216   0.0% |
 Atomic:                                    11.394     9.460   0.0% |
  XC Correction:                             1.935     1.935   0.0% |
 Calculate atomic Hamiltonians:             23.249    23.249   0.1% |
 Communicate:                                0.049     0.049   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.112     0.112   0.0% |
 XC 3D grid:                                 7.875     7.875   0.0% |
LCAO initialization:                       243.638     0.359   0.0% |
 LCAO eigensolver:                          10.836     0.006   0.0% |
  Calculate projections:                     0.142     0.142   0.0% |
  DenseAtomicCorrection:                     0.134     0.134   0.0% |
  Distribute overlap matrix:                 0.027     0.027   0.0% |
  Orbital Layouts:                           2.324     2.324   0.0% |
  Potential matrix:                          8.046     8.046   0.0% |
  Sum over cells:                            0.156     0.156   0.0% |
 LCAO to grid:                             230.245   230.245   0.9% |
 Set positions (LCAO WFS):                   2.197     0.539   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.215     1.215   0.0% |
  ST tci:                                    0.356     0.356   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                1.039     1.039   0.0% |
Redistribute:                                0.084     0.084   0.0% |
SCF-cycle:                               24568.339   275.355   1.1% |
 Davidson:                               21669.201  3943.957  15.6% |-----|
  Apply H:                                1953.360  1916.088   7.6% |--|
   HMM T:                                   37.271    37.271   0.1% |
  Subspace diag:                          3556.213     0.065   0.0% |
   calc_h_matrix:                         2581.383   644.125   2.5% ||
    Apply H:                              1937.259  1894.597   7.5% |--|
     HMM T:                                 42.662    42.662   0.2% |
   diagonalize:                             82.877    82.877   0.3% |
   rotate_psi:                             891.888   891.888   3.5% ||
  calc. matrices:                         7754.333  3901.119  15.4% |-----|
   Apply H:                               3853.214  3779.283  14.9% |-----|
    HMM T:                                  73.931    73.931   0.3% |
  diagonalize:                            2833.193  2833.193  11.2% |---|
  rotate_psi:                             1628.145  1628.145   6.4% |--|
 Density:                                 1705.084     0.011   0.0% |
  Atomic density matrices:                   3.671     3.671   0.0% |
  Mix:                                     658.076   658.076   2.6% ||
  Multipole moments:                         0.189     0.189   0.0% |
  Pseudo density:                         1043.136  1043.127   4.1% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              842.328     4.158   0.0% |
  Atomic:                                  156.011   112.380   0.4% |
   XC Correction:                           43.631    43.631   0.2% |
  Calculate atomic Hamiltonians:           503.063   503.063   2.0% ||
  Communicate:                               0.974     0.974   0.0% |
  Poisson:                                   2.312     2.312   0.0% |
  XC 3D grid:                              175.811   175.811   0.7% |
 Orthonormalize:                            76.372     0.004   0.0% |
  calc_s_matrix:                            13.272    13.272   0.1% |
  inverse-cholesky:                          1.715     1.715   0.0% |
  projections:                              41.624    41.624   0.2% |
  rotate_psi_s:                             19.757    19.757   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     104.323   104.323   0.4% |
-------------------------------------------------------------------
Total:                                             25355.292 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 20:22:20 2023
