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

User:   lacmarco@node054.cluster
Date:   Mon Mar 27 16:03:02 2023
Arch:   x86_64
Pid:    89527
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: -13335619.218556

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: 253.79 MiB
  Calculator: 1163.55 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: 1052.58 MiB
      Arrays psit_nG: 486.30 MiB
      Eigensolver: 542.35 MiB
      Projections: 5.12 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: 732
Number of bands in calculation: 583
Number of valence electrons: 964
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     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 Au     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 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    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 Au    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 Pd     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 Pd    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 Au     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 Au     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 Au     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 Au     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 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 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     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 16:11:08  -241.634152
iter:   2 16:13:47  -224.601982  -1.31  -1.20
iter:   3 16:16:26  -224.572650  -1.31  -1.27
iter:   4 16:19:07  -231.384557  -0.89  -1.30
iter:   5 16:21:48  -205.317118  -0.87  -1.37
iter:   6 16:24:32  -193.262629  -1.85  -1.74
iter:   7 16:27:20  -189.247638  -1.93  -1.80
iter:   8 16:30:00  -188.722441  -2.48  -1.83
iter:   9 16:32:42  -188.530794  -2.21  -1.91
iter:  10 16:35:26  -186.636981  -2.41  -1.98
iter:  11 16:38:07  -186.424639  -2.95  -2.12
iter:  12 16:40:42  -186.310303c -3.23  -2.17
iter:  13 16:43:31  -186.098648c -2.97  -2.21
iter:  14 16:46:18  -186.117859c -3.12  -2.30
iter:  15 16:49:05  -186.285597c -3.46  -2.39
iter:  16 16:51:48  -186.117847c -3.67  -2.34
iter:  17 16:54:35  -186.009546c -3.58  -2.42
iter:  18 16:57:39  -185.977992c -3.82  -2.62
iter:  19 17:00:31  -185.957253c -4.00  -2.73
iter:  20 17:03:27  -185.941690c -4.36  -2.89
iter:  21 17:06:20  -185.970531c -4.51  -3.02
iter:  22 17:09:12  -185.954395c -4.31  -2.91
iter:  23 17:12:05  -185.927898c -4.55  -3.01
iter:  24 17:14:58  -185.926356c -4.98  -3.36
iter:  25 17:17:50  -185.925816c -5.60  -3.49
iter:  26 17:20:46  -185.925346c -5.82  -3.53
iter:  27 17:23:38  -185.927443c -5.49  -3.60
iter:  28 17:26:29  -185.925939c -5.76  -3.56
iter:  29 17:29:14  -185.925750c -6.38  -3.67
iter:  30 17:32:06  -185.925727c -6.47  -3.75
iter:  31 17:34:57  -185.925941c -6.38  -3.87
iter:  32 17:37:45  -185.925865c -6.42  -3.92
iter:  33 17:40:42  -185.925928c -6.94  -4.19c
iter:  34 17:43:35  -185.925815c -7.07  -4.30c
iter:  35 17:46:30  -185.925819c -6.88  -4.21c
iter:  36 17:49:39  -185.925731c -7.09  -4.44c
iter:  37 17:52:44  -185.925713c -7.62c -4.70c

Converged after 37 iterations.

Dipole moment: (-33.955950, -2.517683, 0.007352) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -316.025268
Potential:      +38.150964
External:        +0.000000
XC:             +98.447930
Entropy (-ST):   -3.666203
Local:           -4.666237
--------------------------
Free energy:   -187.758815
Extrapolated:  -185.925713

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46336    1.44099
  0   481     -0.44071    1.34541
  0   482     -0.43280    1.31007
  0   483     -0.41289    1.21758

  1   480     -0.38939    1.10321
  1   481     -0.38283    1.07069
  1   482     -0.36154    0.96434
  1   483     -0.35268    0.92021


Fermi level: -0.36867

No gap

Forces in eV/Ang:
  0 Pd   -0.09646   -0.04637    0.00505
  1 Pd   -0.12799    0.07293   -0.04652
  2 Pd    0.02409   -0.14359   -0.03898
  3 Au   -0.29116   -0.15029   -0.48977
  4 Pd   -0.07806    0.15931    0.53114
  5 Pd   -0.02565   -0.15524    0.24161
  6 Pd    0.11990   -0.01816    0.08885
  7 Au   -0.02003   -0.02870    0.01071
  8 Pd    0.18873   -0.11037    0.07730
  9 Pd    0.19259   -0.00066   -0.04208
 10 Pd   -0.07665    0.03816    0.10407
 11 Pd   -0.07702   -0.12259   -0.03834
 12 Pd   -0.13991   -0.09730    0.04628
 13 Pd    0.00979    0.00403   -0.13712
 14 Pd   -0.03079   -0.00851   -0.11702
 15 Pd    0.01782    0.00386   -0.10586
 16 Pd   -0.05612   -0.04989   -0.09611
 17 Pd    0.09931    0.13052    0.06643
 18 Au   -0.01300    0.34419   -0.44493
 19 Pd    0.06924    0.08780    0.10956
 20 Pd    0.10619   -0.06298   -0.08991
 21 Pd    0.03225    0.04097    0.10332
 22 Pd   -0.12105   -0.12374    0.08242
 23 Pd    0.10735    0.09384    0.22525
 24 Pd   -0.18950   -0.02315   -0.10342
 25 Pd    0.02889   -0.00065   -0.07434
 26 Au   -0.01448    0.01334   -0.01581
 27 Pd    0.06786    0.13806   -0.01396
 28 Pd   -0.07918    0.12055   -0.11089
 29 Pd   -0.14416    0.17481    0.06399
 30 Pd    0.14598    0.02657   -0.09771
 31 Pd   -0.01136   -0.09522    0.03012
 32 Pd   -0.14576   -0.16676   -0.10870
 33 Au    0.30397   -0.04066   -0.61935
 34 Pd    0.21647   -0.03876   -0.06923
 35 Pd    0.12014    0.02196    0.06111
 36 Pd   -0.26751   -0.05672   -0.09801
 37 Pd    0.01103   -0.01195    0.09222
 38 Pd    0.22938    0.17996    0.22021
 39 Au    0.02749   -0.16826    0.25520
 40 Pd    0.05736    0.06746    0.05527
 41 Pd   -0.22844   -0.21818   -0.19020
 42 Pd   -0.15578    0.00240   -0.07889
 43 Au    0.16025   -0.23429   -0.01256
 44 Pd    0.29837   -0.07381    0.07653
 45 Pd    0.13492   -0.10631    0.04952
 46 Au   -0.20663   -0.11801    0.63229
 47 Pd   -0.16191    0.01010   -0.03599
 48 Pd    0.23032    0.12842    0.07545
 49 Pd   -0.17587    0.01353    0.09141
 50 Pd   -0.15248   -0.18912   -0.04526
 51 Au    0.01103    0.13235   -0.59201
 52 Pd    0.29840    0.07670    0.21525
 53 Au   -0.00450   -0.04983    0.03283
 54 Pd   -0.27691    0.09138    0.19128
 55 Pd   -0.14294   -0.04564   -0.10809
 56 Pd   -0.13542    0.27764   -0.19965
 57 Pd   -0.00988    0.05870   -0.04590
 58 Pd    0.31111    0.14568   -0.07093
 59 Pd   -0.08770   -0.08072   -0.19864
 60 Au    0.00462    0.00481    0.40824
 61 Pd    0.07934   -0.12025   -0.06518
 62 Pd   -0.07108    0.11647   -0.08099
 63 Au    0.09916    0.18024    0.44373

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.692626   -0.004637   10.000505    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108237    2.464665    9.995348    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542210   -0.014359    9.996102    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.929449    2.442343    9.951023    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.369523    3.292428   12.369946    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956000    0.803600   12.340993    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551790    3.274680   12.325718    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.119033    0.816254   12.317904    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.558674    1.627211   14.641395    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.977824    4.095554   14.629457    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369664    1.642064   14.644072    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.788392    4.083361   14.629831    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.200867    4.905014   16.955126    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.797073    2.457775   16.936786    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.374250    4.913893   16.938796    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.960347    2.457758   16.939912    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.534189    4.909755    9.990389    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.968496    7.385168   10.006643    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.376029    4.949163    9.955507    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803018    7.380896   10.010956    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.225477    8.184942   12.307842    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799319    5.737965   12.327165    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.365224    8.178866   12.325074    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.969300    5.743252   12.339358    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.358379    6.550678   14.623323    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.798983    9.010299   14.626231    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.213410    6.554326   14.632084    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640408    9.024170   14.632269    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.369412    0.012055   16.939409    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.619206    7.389597   16.956897    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.554399    0.002657   16.940727    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794958    7.362594   16.953510    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.362753   -0.016676    9.989130    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.826491    2.453306    9.938065    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.886390   -0.003876    9.993077    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.295521    2.459568   10.006111    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.675521    3.270824   12.307031    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284610    0.817929   12.326055    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.237796    3.294492   12.338854    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.798843    0.802298   12.342352    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.220594    1.644994   14.639192    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.610779    4.073802   14.614645    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.686694    1.638488   14.625776    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.137061    4.072191   14.632410    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.569638    4.907364   16.958151    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.134528    2.446741   16.955450    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.681608    4.902943   17.013727    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.267317    2.458382   16.946899    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.237891    4.927586   10.007545    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.616036    7.373470   10.009141    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.687024    4.895832    9.995474    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.122139    7.385351    9.940799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.569641    8.198911   12.338358    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.120586    5.728885   12.320116    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.024696    8.200379   12.335961    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.619328    5.729304   12.306024    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.038845    6.580756   14.613700    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470163    9.016234   14.629075    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.570912    6.567561   14.626572    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.949795    9.002292   14.613801    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702734    0.000481   16.991322    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966499    7.360091   16.943979    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857635    0.011647   16.942399    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.130952    7.390140   16.994870    ( 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 17:56:49  -192.926565  -1.60
iter:   2 17:59:43  -208.316961  -1.60  -1.92
iter:   3 18:02:37  -187.904525  -2.07  -1.69
iter:   4 18:05:27  -186.603208  -2.79  -2.22
iter:   5 18:08:16  -186.508255  -3.16  -2.46
iter:   6 18:11:28  -186.304955c -3.52  -2.49
iter:   7 18:14:21  -186.227726c -3.69  -2.65
iter:   8 18:17:17  -186.202631c -3.77  -2.82
iter:   9 18:20:09  -186.191890c -4.04  -2.96
iter:  10 18:22:59  -186.190085c -4.75  -3.09
iter:  11 18:25:46  -186.188928c -5.08  -3.14
iter:  12 18:28:29  -186.199560c -4.85  -3.17
iter:  13 18:31:19  -186.184180c -4.93  -3.06
iter:  14 18:34:12  -186.183284c -5.22  -3.33
iter:  15 18:37:04  -186.182293c -5.47  -3.40
iter:  16 18:40:12  -186.182470c -5.67  -3.45
iter:  17 18:43:06  -186.182589c -5.66  -3.53
iter:  18 18:46:09  -186.183424c -5.61  -3.56
iter:  19 18:49:11  -186.181751c -5.78  -3.46
iter:  20 18:52:19  -186.181462c -6.09  -3.72
iter:  21 18:55:02  -186.181194c -6.25  -3.79
iter:  22 18:57:59  -186.181326c -6.11  -3.84
iter:  23 19:00:54  -186.181380c -6.32  -3.92
iter:  24 19:04:01  -186.181162c -6.54  -3.94
iter:  25 19:06:49  -186.181330c -6.76  -3.95
iter:  26 19:09:37  -186.181326c -6.92  -4.04c
iter:  27 19:12:27  -186.181285c -6.93  -4.10c
iter:  28 19:15:19  -186.181456c -6.95  -4.16c
iter:  29 19:18:10  -186.181509c -7.27  -4.24c
iter:  30 19:21:02  -186.181411c -7.36  -4.24c
iter:  31 19:23:55  -186.181545c -7.60c -4.25c

Converged after 31 iterations.

Dipole moment: (-32.227517, -2.269910, 0.012627) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -330.537947
Potential:      +50.573757
External:        +0.000000
XC:            +100.230243
Entropy (-ST):   -3.666538
Local:           -4.614329
--------------------------
Free energy:   -188.014814
Extrapolated:  -186.181545

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46376    1.42453
  0   481     -0.44201    1.33148
  0   482     -0.43623    1.30551
  0   483     -0.41694    1.21570

  1   480     -0.39613    1.11455
  1   481     -0.38497    1.05918
  1   482     -0.36840    0.97641
  1   483     -0.35698    0.91948


Fermi level: -0.37312

No gap

Forces in eV/Ang:
  0 Pd   -0.00998   -0.01109    0.03925
  1 Pd   -0.07597    0.00156    0.01038
  2 Pd   -0.03525   -0.04861   -0.00167
  3 Au    0.05576   -0.02414   -0.14146
  4 Pd    0.04937   -0.01293   -0.13728
  5 Pd    0.00796    0.03797   -0.01604
  6 Pd    0.07481   -0.04941   -0.05214
  7 Au    0.00517   -0.00751   -0.03118
  8 Pd    0.03405   -0.05799    0.02623
  9 Pd    0.01793    0.01406    0.06360
 10 Pd    0.01789   -0.00478    0.07065
 11 Pd    0.00043    0.00612    0.04214
 12 Pd   -0.09457   -0.04101   -0.01534
 13 Pd   -0.02606    0.01176   -0.06758
 14 Pd    0.02328   -0.01459   -0.07730
 15 Pd    0.02810    0.02811   -0.03215
 16 Pd   -0.02917    0.02350    0.00528
 17 Pd    0.00405    0.06053    0.06079
 18 Au    0.01438   -0.02802   -0.13511
 19 Pd    0.02415    0.06667    0.08837
 20 Pd   -0.03509   -0.01968    0.01279
 21 Pd   -0.02967   -0.01183   -0.01696
 22 Pd    0.06563   -0.01931    0.03303
 23 Pd    0.03741   -0.02712   -0.05724
 24 Pd    0.05412    0.00581    0.01005
 25 Pd   -0.04294    0.00035    0.02949
 26 Au   -0.03943   -0.01343    0.05400
 27 Pd   -0.01210    0.03543    0.04491
 28 Pd   -0.02034    0.06927   -0.06083
 29 Pd   -0.03204    0.05766    0.01060
 30 Pd    0.03376   -0.00939   -0.05159
 31 Pd   -0.02833   -0.03558   -0.02265
 32 Pd   -0.02966   -0.01648    0.01513
 33 Au   -0.00571    0.02674   -0.11746
 34 Pd    0.06995   -0.00452    0.02036
 35 Pd    0.03571   -0.03034    0.02532
 36 Pd   -0.01164   -0.01123   -0.01521
 37 Pd   -0.01488    0.00933    0.01516
 38 Pd   -0.10409   -0.03453   -0.06285
 39 Au   -0.00546    0.12151   -0.14470
 40 Pd   -0.02149   -0.02740    0.01745
 41 Pd    0.03262    0.03805    0.07488
 42 Pd   -0.02645   -0.07765    0.06172
 43 Au   -0.05387    0.04507    0.16375
 44 Pd    0.07139   -0.01987   -0.01729
 45 Pd    0.03918   -0.04879    0.00965
 46 Au   -0.02513    0.01649    0.16603
 47 Pd   -0.04644   -0.00279   -0.01125
 48 Pd    0.03975    0.03750    0.04374
 49 Pd   -0.01766   -0.01523    0.03048
 50 Pd   -0.02157   -0.01688   -0.02284
 51 Au   -0.00843    0.01948   -0.17323
 52 Pd   -0.03172   -0.04352   -0.07353
 53 Au   -0.01861    0.09085   -0.10549
 54 Pd    0.01212   -0.04733   -0.07216
 55 Pd    0.00256    0.01655   -0.02099
 56 Pd    0.03649   -0.02957    0.12508
 57 Pd    0.00602   -0.02552    0.10820
 58 Pd   -0.04882   -0.00433    0.09481
 59 Pd    0.05552    0.06946    0.08928
 60 Au   -0.00684   -0.02030    0.15214
 61 Pd    0.06026   -0.00900   -0.03501
 62 Pd   -0.00705    0.04742   -0.08199
 63 Au   -0.00387   -0.03084    0.16077

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690392   -0.006388   10.004786    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.098528    2.465710    9.995904    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.538710   -0.021315    9.995454    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.931939    2.437938    9.929916    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373891    3.292956   12.361581    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956546    0.805814   12.342178    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.561278    3.269149   12.321182    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.119347    0.815101   12.314681    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.564607    1.619646   14.645147    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.982071    4.097057   14.635789    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370664    1.642010   14.652921    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787511    4.082543   14.633900    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.189014    4.899432   16.954034    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794389    2.459088   16.927869    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.376382    4.912221   16.929075    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.963583    2.460828   16.935180    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.530377    4.911681    9.989799    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.970128    7.393249   10.013979    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377418    4.950295    9.935622    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.806448    7.389121   10.021777    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.222983    8.182068   12.308134    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796517    5.737187   12.326585    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370823    8.175299   12.329618    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.974615    5.741466   12.335915    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.361916    6.551024   14.623158    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.794714    9.010329   14.628507    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.208996    6.553042   14.637700    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.639924    9.029642   14.636930    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.366271    0.020954   16.931533    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.614025    7.397902   16.958806    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.559787    0.001966   16.934004    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791775    7.357622   16.951437    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.357808   -0.020456    9.989447    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.829537    2.455691    9.917976    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.896518   -0.004828    9.994432    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.300807    2.456571   10.009569    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.671048    3.268934   12.304215    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283143    0.818789   12.328795    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.229366    3.292946   12.334748    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.798587    0.813338   12.329867    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.218974    1.642860   14.641734    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.611535    4.075267   14.620407    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.681974    1.630167   14.631463    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.133198    4.074216   14.649865    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.580907    4.904338   16.957213    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.140365    2.440215   16.957084    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.676418    4.903295   17.039192    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.260374    2.458204   16.945255    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.244938    4.933164   10.013156    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.612019    7.371994   10.013519    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.682868    4.891739    9.992472    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121366    7.389040    9.915044    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.569824    8.195155   12.333044    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.118530    5.738054   12.309169    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.022664    8.196390   12.330505    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.617882    5.730535   12.302466    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.041137    6.580920   14.624746    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470692    9.014197   14.640156    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.569409    6.568849   14.635912    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.954708    9.008789   14.621009    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702053   -0.001644   17.012596    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.973934    7.357675   16.939430    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.856021    0.018148   16.932608    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.131730    7.388994   17.017501    ( 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 19:28:02  -187.149714  -2.52
iter:   2 19:30:53  -188.818771  -2.51  -2.37
iter:   3 19:33:43  -187.145161  -2.79  -2.14
iter:   4 19:36:34  -186.249112  -3.70  -2.34
iter:   5 19:39:25  -186.234345  -4.25  -3.08
iter:   6 19:42:15  -186.229426c -4.68  -3.14
iter:   7 19:45:02  -186.224689c -4.81  -3.22
iter:   8 19:47:51  -186.222589c -4.81  -3.37
iter:   9 19:50:42  -186.221785c -5.31  -3.51
iter:  10 19:53:31  -186.221355c -5.78  -3.60
iter:  11 19:56:20  -186.220891c -5.49  -3.67
iter:  12 19:59:11  -186.221195c -5.97  -3.86
iter:  13 20:01:59  -186.221597c -6.01  -3.78
iter:  14 20:04:49  -186.220870c -6.44  -3.88
iter:  15 20:07:44  -186.220816c -6.47  -4.05c
iter:  16 20:10:35  -186.220826c -6.71  -4.20c
iter:  17 20:13:25  -186.220691c -6.60  -4.27c
iter:  18 20:16:16  -186.220651c -7.06  -4.44c
iter:  19 20:19:07  -186.220775c -7.29  -4.44c
iter:  20 20:22:00  -186.220640c -7.59c -4.43c

Converged after 20 iterations.

Dipole moment: (-32.558587, -1.850085, 0.016960) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -331.414216
Potential:      +51.143935
External:        +0.000000
XC:            +100.605367
Entropy (-ST):   -3.667050
Local:           -4.722201
--------------------------
Free energy:   -188.054165
Extrapolated:  -186.220640

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46760    1.42296
  0   481     -0.44691    1.33447
  0   482     -0.43918    1.29968
  0   483     -0.42126    1.21611

  1   480     -0.40011    1.11334
  1   481     -0.38844    1.05544
  1   482     -0.37247    0.97564
  1   483     -0.36096    0.91828


Fermi level: -0.37734

No gap

Forces in eV/Ang:
  0 Pd    0.01657   -0.00041    0.00495
  1 Pd    0.01127   -0.01106   -0.00432
  2 Pd   -0.02000    0.01663   -0.01467
  3 Au    0.03081    0.00025   -0.07440
  4 Pd    0.02054   -0.02033   -0.17598
  5 Pd    0.02558    0.03793   -0.06270
  6 Pd   -0.00243    0.01265   -0.00700
  7 Au    0.01090    0.01608    0.01705
  8 Pd   -0.05201    0.02923   -0.04038
  9 Pd   -0.04042   -0.00217   -0.05194
 10 Pd    0.04288    0.00408   -0.08214
 11 Pd    0.02060    0.00397   -0.04774
 12 Pd   -0.01811   -0.00077    0.02054
 13 Pd   -0.01496    0.00186    0.02379
 14 Pd    0.01804    0.00109    0.01184
 15 Pd    0.00299    0.02267    0.04306
 16 Pd    0.00216    0.00964    0.00283
 17 Pd    0.00003   -0.00361    0.01679
 18 Au    0.01149   -0.02824   -0.07750
 19 Pd   -0.01654    0.00682    0.01448
 20 Pd   -0.00673    0.01403    0.08276
 21 Pd   -0.02520   -0.04362   -0.03293
 22 Pd    0.02087    0.02049    0.04866
 23 Pd   -0.01229   -0.04746   -0.05682
 24 Pd    0.02133    0.01618   -0.01419
 25 Pd   -0.03113    0.01420    0.04602
 26 Au    0.02891    0.00218    0.00371
 27 Pd   -0.00213   -0.05808   -0.03999
 28 Pd    0.01536    0.00540    0.02767
 29 Pd    0.00254   -0.00412    0.01596
 30 Pd   -0.02976   -0.01423    0.01384
 31 Pd   -0.01004    0.00331    0.01598
 32 Pd    0.00948    0.01864    0.00660
 33 Au   -0.01999    0.01767   -0.08552
 34 Pd   -0.00843    0.01667   -0.00162
 35 Pd   -0.01971   -0.02598   -0.01707
 36 Pd    0.06250    0.03186    0.08775
 37 Pd   -0.01528   -0.01275    0.02419
 38 Pd   -0.07508   -0.02125   -0.04866
 39 Au   -0.02443    0.01276   -0.06842
 40 Pd   -0.03077   -0.00694   -0.06568
 41 Pd    0.06026    0.04967    0.05205
 42 Pd    0.03975   -0.02072    0.05662
 43 Au   -0.04198    0.03648    0.00430
 44 Pd   -0.01559    0.00528    0.02773
 45 Pd   -0.00487   -0.01777    0.01894
 46 Au   -0.00451    0.02100    0.09998
 47 Pd    0.01121    0.00400    0.01519
 48 Pd   -0.03317   -0.00528   -0.00422
 49 Pd    0.02872   -0.00666   -0.02452
 50 Pd    0.01956    0.02801   -0.04118
 51 Au   -0.00931    0.00157   -0.11339
 52 Pd   -0.07596   -0.00659   -0.02364
 53 Au    0.00544   -0.00054   -0.00018
 54 Pd    0.07040   -0.00299   -0.03024
 55 Pd    0.02784    0.00208    0.07435
 56 Pd    0.03884   -0.05351    0.11514
 57 Pd    0.00495   -0.03819   -0.01685
 58 Pd   -0.07816   -0.00994    0.03013
 59 Pd    0.03183    0.01312    0.05341
 60 Au    0.01345   -0.00735    0.10643
 61 Pd    0.01296    0.01562    0.00311
 62 Pd   -0.00087   -0.00717   -0.00425
 63 Au   -0.00797   -0.03219    0.10798

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690885   -0.007661   10.007798    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.094085    2.465191    9.995337    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.534232   -0.023635    9.992867    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.935776    2.434712    9.905477    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.378592    3.291400   12.336139    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960189    0.811277   12.335666    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.566764    3.267792   12.318305    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.120890    0.816510   12.315341    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.561803    1.618918   14.642101    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.979966    4.097567   14.631846    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376615    1.642764   14.647066    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789398    4.081921   14.629335    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.179326    4.895747   16.956529    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790955    2.460074   16.925510    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379816    4.911420   16.924768    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.965840    2.465605   16.937897    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.528287    4.913742    9.989301    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.971598    7.397877   10.020620    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.379661    4.949075    9.911682    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.806442    7.395003   10.030233    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.221346    8.182067   12.319081    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791752    5.731043   12.322378    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375978    8.175450   12.339208    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.976431    5.734567   12.327619    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.365620    6.553287   14.620518    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.788327    9.012283   14.635590    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.210486    6.552728   14.641138    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.639773    9.025461   14.633887    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.366213    0.027199   16.930421    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.610731    7.402844   16.962396    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.559480   -0.000194   16.931699    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.788620    7.354834   16.952685    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.355581   -0.020928    9.989880    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.830239    2.459153    9.891801    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.902098   -0.003290    9.994531    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.301668    2.451532   10.009458    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.675608    3.271939   12.314122    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.280328    0.817437   12.334125    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215909    3.290270   12.327181    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.795270    0.820036   12.315290    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214232    1.641160   14.634445    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.618836    4.081562   14.629507    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.683950    1.622865   14.641805    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.126321    4.078913   14.659782    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.586607    4.902995   16.960954    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.143640    2.433641   16.960847    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.671785    4.905660   17.070318    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.257211    2.458715   16.946235    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.245557    4.936205   10.016047    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.612746    7.370369   10.013063    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.682405    4.892250    9.984955    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.119741    7.392022    9.882166    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.561295    8.192683   12.328220    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.118140    5.742624   12.303442    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.029564    8.194373   12.324560    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.620068    5.731212   12.310081    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.046885    6.575328   14.645266    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471595    9.008222   14.643549    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.559746    6.569043   14.644646    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961192    9.013606   14.631024    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703554   -0.003766   17.041025    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.980179    7.357800   16.937021    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.854613    0.021357   16.926275    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.131644    7.385038   17.047081    ( 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 20:25:49  -186.750302  -2.57
iter:   2 20:28:34  -188.247596  -2.71  -2.46
iter:   3 20:31:20  -186.677238  -2.98  -2.19
iter:   4 20:34:05  -186.265971  -3.94  -2.53
iter:   5 20:36:40  -186.261185c -4.41  -3.14
iter:   6 20:39:23  -186.256846c -4.82  -3.18
iter:   7 20:42:07  -186.253275c -4.90  -3.29
iter:   8 20:44:46  -186.252560c -5.17  -3.44
iter:   9 20:47:15  -186.251906c -5.63  -3.54
iter:  10 20:49:42  -186.251715c -5.75  -3.62
iter:  11 20:52:11  -186.251812c -5.50  -3.70
iter:  12 20:54:44  -186.253891c -5.66  -3.66
iter:  13 20:57:19  -186.250982c -5.93  -3.58
iter:  14 20:59:54  -186.250905c -6.46  -3.98
iter:  15 21:02:30  -186.250754c -6.67  -4.06c
iter:  16 21:05:06  -186.250730c -6.85  -4.13c
iter:  17 21:07:40  -186.250601c -6.81  -4.19c
iter:  18 21:09:54  -186.251697c -6.45  -4.24c
iter:  19 21:12:09  -186.250630c -6.69  -3.87
iter:  20 21:14:24  -186.250624c -7.30  -4.40c
iter:  21 21:16:49  -186.250639c -7.34  -4.51c
iter:  22 21:19:33  -186.250675c -7.67c -4.63c

Converged after 22 iterations.

Dipole moment: (-33.584817, -1.850391, 0.016965) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -335.915541
Potential:      +54.825455
External:        +0.000000
XC:            +101.386804
Entropy (-ST):   -3.661190
Local:           -4.716798
--------------------------
Free energy:   -188.081270
Extrapolated:  -186.250675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.47031    1.42195
  0   481     -0.45065    1.33794
  0   482     -0.44176    1.29797
  0   483     -0.42430    1.21649

  1   480     -0.40087    1.10246
  1   481     -0.38972    1.04704
  1   482     -0.37442    0.97061
  1   483     -0.36319    0.91465


Fermi level: -0.38030

No gap

Forces in eV/Ang:
  0 Pd    0.01532    0.00761    0.02580
  1 Pd    0.04204    0.00108    0.01363
  2 Pd    0.00675    0.03132    0.01262
  3 Au   -0.01989    0.01952   -0.02772
  4 Pd   -0.02566   -0.00493   -0.10853
  5 Pd    0.00128    0.00478   -0.05365
  6 Pd   -0.02536    0.02564   -0.01641
  7 Au   -0.00287    0.01712    0.02226
  8 Pd   -0.01038    0.04332   -0.02226
  9 Pd   -0.01804   -0.00976   -0.07767
 10 Pd   -0.00907    0.00617   -0.09518
 11 Pd    0.00400    0.00399   -0.06799
 12 Pd    0.03229    0.01897    0.01834
 13 Pd    0.00237   -0.00513    0.01116
 14 Pd   -0.00485    0.00807    0.00190
 15 Pd   -0.00865   -0.00181   -0.00094
 16 Pd    0.02127   -0.00651   -0.01468
 17 Pd   -0.00357   -0.03252    0.00982
 18 Au   -0.00810    0.00459   -0.03870
 19 Pd   -0.01799   -0.02812    0.01060
 20 Pd    0.02831    0.01737    0.03335
 21 Pd   -0.00080   -0.01179   -0.02341
 22 Pd   -0.04237    0.02148    0.03052
 23 Pd   -0.02338   -0.00134   -0.01748
 24 Pd   -0.02911   -0.02088   -0.02089
 25 Pd    0.00543    0.01176    0.06233
 26 Au    0.01826   -0.00648    0.00105
 27 Pd    0.01886   -0.02525   -0.03678
 28 Pd    0.01204   -0.03117    0.01062
 29 Pd    0.01265   -0.02286    0.02576
 30 Pd   -0.02696   -0.00249    0.01485
 31 Pd    0.00916    0.01393    0.02202
 32 Pd    0.01743    0.01898   -0.03092
 33 Au   -0.00628   -0.00675   -0.06622
 34 Pd   -0.03947    0.01210   -0.01422
 35 Pd   -0.01820    0.00814    0.01857
 36 Pd    0.01049    0.01656    0.04624
 37 Pd    0.00893   -0.00597    0.02170
 38 Pd    0.04317    0.00381   -0.02008
 39 Au   -0.00136   -0.05029   -0.01454
 40 Pd    0.00397    0.02164   -0.05156
 41 Pd    0.00555   -0.00830    0.02856
 42 Pd    0.01863    0.02262    0.04771
 43 Au    0.00512    0.00124   -0.00667
 44 Pd   -0.04503    0.01069    0.03051
 45 Pd   -0.02179    0.01714    0.01984
 46 Au    0.00695   -0.00746    0.05004
 47 Pd    0.02266   -0.00030    0.00822
 48 Pd   -0.02927   -0.01495   -0.00639
 49 Pd    0.01902    0.00359    0.00714
 50 Pd    0.01422    0.01797    0.00774
 51 Au    0.00688   -0.01044   -0.02995
 52 Pd   -0.02119    0.00337    0.01539
 53 Au    0.00488   -0.01960    0.02416
 54 Pd    0.03685   -0.00578    0.00451
 55 Pd    0.02060   -0.01157    0.05551
 56 Pd    0.02243   -0.01201    0.06034
 57 Pd   -0.00151   -0.02344   -0.03819
 58 Pd   -0.00826    0.00263   -0.00861
 59 Pd   -0.02113   -0.02928    0.01502
 60 Au    0.00256    0.00731    0.05287
 61 Pd   -0.02377    0.01449    0.01605
 62 Pd    0.00515   -0.02760    0.01987
 63 Au    0.00388    0.00380    0.04758

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.692463   -0.007494   10.013862    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.095583    2.465565    9.997399    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532797   -0.022146    9.993832    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.934903    2.435198    9.887839    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377683    3.290410   12.310684    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961501    0.814228   12.326561    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.567871    3.269160   12.313500    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.120985    0.818941   12.317554    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.561671    1.622310   14.639440    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.978279    4.096828   14.621919    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377195    1.643810   14.634967    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.790167    4.082105   14.619826    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.177316    4.895581   16.959396    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789452    2.460055   16.923343    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.380769    4.911784   16.920465    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966326    2.467663   16.936763    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.529483    4.914043    9.986877    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.971997    7.397210   10.026362    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.379563    4.949682    9.893002    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.805050    7.395362   10.037798    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224082    8.183568   12.326820    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.789400    5.727486   12.317662    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373228    8.177362   12.347666    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.975384    5.731942   12.321632    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.363710    6.550963   14.616813    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.785937    9.014492   14.647283    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.211903    6.551233   14.644214    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642262    9.022681   14.629496    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.366837    0.027437   16.928857    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.609916    7.403718   16.967703    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.557389   -0.001363   16.930864    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.787998    7.354384   16.955423    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.355815   -0.019593    9.985669    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.830469    2.459934    9.868576    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.901367   -0.001477    9.993021    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.301117    2.450343   10.013361    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.676769    3.274432   12.322338    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.280376    0.816551   12.339570    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215604    3.289499   12.320758    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.794134    0.818536   12.304831    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.212997    1.643062   14.626035    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.621862    4.082577   14.638136    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.685499    1.621272   14.653442    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.123849    4.081126   14.667691    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.585477    4.903139   16.965941    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.143367    2.432145   16.965245    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.669835    4.905357   17.094397    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.257247    2.458730   16.947091    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.243929    4.936775   10.017860    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.614305    7.369936   10.015542    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.682907    4.893582    9.983117    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.120044    7.392539    9.860437    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.556001    8.191141   12.327195    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.118001    5.744302   12.301491    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.036036    8.191525   12.321635    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623147    5.730176   12.318800    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052487    6.572108   14.663311    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471800    9.002547   14.642932    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.555422    6.569874   14.649039    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961591    9.012981   14.638450    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.704050   -0.004017   17.063414    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.980976    7.359109   16.937115    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.854452    0.020476   16.924029    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.132422    7.384090   17.069469    ( 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 21:23:32  -186.457064  -2.78
iter:   2 21:26:22  -186.432559  -3.29  -2.66
iter:   3 21:29:10  -186.546348c -3.62  -2.75
iter:   4 21:32:01  -186.279179c -4.11  -2.57
iter:   5 21:34:50  -186.270581c -4.81  -3.18
iter:   6 21:37:40  -186.267351c -4.73  -3.35
iter:   7 21:40:29  -186.266868c -5.23  -3.51
iter:   8 21:43:17  -186.266433c -5.71  -3.59
iter:   9 21:46:08  -186.266895c -5.83  -3.65
iter:  10 21:49:03  -186.270884c -5.52  -3.62
iter:  11 21:51:58  -186.265711c -5.70  -3.47
iter:  12 21:54:53  -186.265648c -6.28  -3.93
iter:  13 21:57:49  -186.265654c -6.69  -4.02c
iter:  14 22:00:45  -186.265581c -6.62  -4.06c
iter:  15 22:03:42  -186.265581c -6.53  -4.17c
iter:  16 22:06:40  -186.265900c -6.66  -4.18c
iter:  17 22:09:38  -186.265505c -7.09  -4.14c
iter:  18 22:12:34  -186.265519c -7.38  -4.45c
iter:  19 22:15:32  -186.265528c -7.49c -4.54c

Converged after 19 iterations.

Dipole moment: (-34.172224, -2.064150, 0.016199) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -339.851527
Potential:      +58.111566
External:        +0.000000
XC:            +102.019345
Entropy (-ST):   -3.654909
Local:           -4.717459
--------------------------
Free energy:   -188.092983
Extrapolated:  -186.265528

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.47301    1.41912
  0   481     -0.45428    1.33898
  0   482     -0.44470    1.29591
  0   483     -0.42834    1.21963

  1   480     -0.40228    1.09268
  1   481     -0.39191    1.04106
  1   482     -0.37660    0.96458
  1   483     -0.36584    0.91097


Fermi level: -0.38369

No gap

Forces in eV/Ang:
  0 Pd    0.00143    0.00649    0.01797
  1 Pd    0.02651    0.00923    0.01060
  2 Pd    0.01470    0.01710    0.01364
  3 Au   -0.02467    0.01706   -0.00490
  4 Pd   -0.01506   -0.00244   -0.05699
  5 Pd   -0.01191   -0.01361   -0.03409
  6 Pd   -0.04175    0.02197   -0.00835
  7 Au   -0.00625   -0.00051    0.05163
  8 Pd    0.00851    0.02539   -0.01221
  9 Pd   -0.00298   -0.00887   -0.05409
 10 Pd   -0.01399    0.00233   -0.06841
 11 Pd   -0.01273   -0.00785   -0.05529
 12 Pd    0.03973    0.01423    0.01404
 13 Pd    0.00727   -0.00865   -0.01486
 14 Pd   -0.01987    0.00149   -0.01073
 15 Pd   -0.00566   -0.01455   -0.02751
 16 Pd    0.01159   -0.00175   -0.02338
 17 Pd   -0.00839   -0.02155   -0.00501
 18 Au   -0.00692    0.01363   -0.00894
 19 Pd   -0.00706   -0.02377    0.00198
 20 Pd    0.01366    0.00975    0.01111
 21 Pd    0.00941    0.01693   -0.00674
 22 Pd   -0.03119    0.01624    0.02258
 23 Pd   -0.01662    0.01931   -0.00176
 24 Pd   -0.02594   -0.02171   -0.00933
 25 Pd    0.01239    0.00407    0.02782
 26 Au    0.00092    0.00280   -0.00803
 27 Pd    0.01597    0.00208   -0.01531
 28 Pd    0.00390   -0.03021   -0.01021
 29 Pd    0.01996   -0.02187    0.02147
 30 Pd   -0.00261    0.01240    0.01592
 31 Pd    0.00674    0.01062    0.02168
 32 Pd    0.00983    0.00671   -0.04501
 33 Au    0.00044   -0.00979   -0.02619
 34 Pd   -0.02494   -0.00200   -0.01868
 35 Pd   -0.00386    0.02046    0.01910
 36 Pd    0.00320    0.00159    0.02507
 37 Pd    0.01281   -0.00465    0.01723
 38 Pd    0.05281    0.00030   -0.00564
 39 Au    0.01396   -0.02813    0.01482
 40 Pd    0.00208    0.00934   -0.01721
 41 Pd   -0.01365   -0.01811    0.01456
 42 Pd    0.00903    0.01634    0.02154
 43 Au    0.02217   -0.00505   -0.02021
 44 Pd   -0.03336    0.00960    0.01708
 45 Pd   -0.01701    0.02613    0.02768
 46 Au    0.01187   -0.01295    0.00913
 47 Pd    0.00959   -0.00918    0.01552
 48 Pd   -0.01039   -0.01126   -0.00978
 49 Pd    0.00642    0.00538    0.02137
 50 Pd    0.00509    0.00762    0.03000
 51 Au    0.01157   -0.01610    0.02891
 52 Pd    0.00987    0.00671    0.01577
 53 Au    0.00302   -0.02504    0.03349
 54 Pd    0.00595   -0.01040    0.01221
 55 Pd    0.00737   -0.00244    0.03212
 56 Pd    0.00347    0.00192    0.02117
 57 Pd   -0.00381    0.00957   -0.02393
 58 Pd    0.01930   -0.00803   -0.01253
 59 Pd   -0.02508   -0.01939    0.00218
 60 Au   -0.01097    0.00929    0.01137
 61 Pd   -0.03058    0.00375    0.02280
 62 Pd    0.00251   -0.01627    0.02212
 63 Au    0.00446    0.01750   -0.00230

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.693084   -0.006714   10.019101    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.098564    2.466980    9.999710    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.533674   -0.019980    9.995934    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.932326    2.437370    9.878320    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376360    3.289326   12.290390    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960529    0.814158   12.317921    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.563416    3.272001   12.309809    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.120297    0.819577   12.325500    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.563044    1.626225   14.636938    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.977306    4.095544   14.611662    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376086    1.644419   14.621788    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.788697    4.081109   14.609131    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.180579    4.896815   16.962255    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789432    2.459008   16.919397    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.378717    4.911830   16.916213    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966212    2.466880   16.932145    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.530987    4.914426    9.982796    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.970964    7.394992   10.028647    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.378911    4.951124    9.882688    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803910    7.393327   10.042178    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.226161    8.185204   12.331845    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.789279    5.728298   12.314640    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.369280    8.180149   12.354675    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.973231    5.733044   12.317964    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.360542    6.547348   14.614374    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.785921    9.015894   14.655839    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.211987    6.550995   14.644984    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.645115    9.022286   14.626387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.367346    0.024449   16.925964    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.612027    7.401836   16.972831    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.556781   -0.000175   16.932122    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.788153    7.355153   16.959190    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.356830   -0.018376    9.978076    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.830351    2.459408    9.854598    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.898780   -0.001176    9.990158    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.300901    2.452182   10.017647    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.677980    3.275500   12.329091    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281843    0.815638   12.344295    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.220580    3.288454   12.316368    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.795527    0.816398   12.300531    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.212198    1.644395   14.620691    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.621936    4.081406   14.644773    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.687174    1.621495   14.661801    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.124976    4.082231   14.670178    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.581486    4.904263   16.969907    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.141503    2.434435   16.971060    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.670449    4.903862   17.107192    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.257851    2.457352   16.949600    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.242390    4.935970   10.017746    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.615632    7.370246   10.019795    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.683561    4.895028    9.986155    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121593    7.390717    9.853724    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.554579    8.190798   12.327609    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.118107    5.742799   12.303882    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.039714    8.188220   12.320924    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.625446    5.729856   12.326478    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.055714    6.570374   14.675309    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471460    9.001456   14.641107    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.555327    6.568750   14.650601    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.959383    9.011400   14.643190    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702566   -0.003180   17.075796    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.977985    7.360003   16.939881    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.854610    0.018683   16.925014    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.133172    7.385522   17.080002    ( 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 22:19:47  -186.417285  -2.98
iter:   2 22:22:44  -187.044825  -3.22  -2.74
iter:   3 22:25:39  -186.359981  -3.51  -2.38
iter:   4 22:28:34  -186.279786  -4.46  -2.84
iter:   5 22:31:29  -186.277672c -4.94  -3.33
iter:   6 22:34:12  -186.275770c -5.17  -3.43
iter:   7 22:37:09  -186.274780c -5.20  -3.53
iter:   8 22:40:05  -186.274658c -5.69  -3.68
iter:   9 22:43:01  -186.274758c -5.87  -3.76
iter:  10 22:45:57  -186.275558c -5.88  -3.70
iter:  11 22:48:53  -186.274129c -5.92  -3.71
iter:  12 22:51:47  -186.274012c -6.45  -4.05c
iter:  13 22:54:33  -186.273994c -6.80  -4.11c
iter:  14 22:57:21  -186.273979c -6.98  -4.16c
iter:  15 23:00:14  -186.273830c -6.87  -4.22c
iter:  16 23:03:08  -186.274000c -6.93  -4.17c
iter:  17 23:06:00  -186.273825c -7.16  -4.25c
iter:  18 23:08:55  -186.273798c -7.32  -4.45c
iter:  19 23:11:46  -186.273804c -7.52c -4.54c

Converged after 19 iterations.

Dipole moment: (-34.142409, -2.225614, 0.015772) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -341.500227
Potential:      +59.470990
External:        +0.000000
XC:            +102.310576
Entropy (-ST):   -3.650024
Local:           -4.730131
--------------------------
Free energy:   -188.098816
Extrapolated:  -186.273804

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.47332    1.41672
  0   481     -0.45526    1.33940
  0   482     -0.44530    1.29461
  0   483     -0.43039    1.22511

  1   480     -0.40176    1.08569
  1   481     -0.39203    1.03723
  1   482     -0.37655    0.95986
  1   483     -0.36613    0.90803


Fermi level: -0.38458

No gap

Forces in eV/Ang:
  0 Pd    0.00007    0.00611    0.02714
  1 Pd   -0.00048   -0.00174    0.01688
  2 Pd   -0.00086    0.00300    0.01960
  3 Au   -0.01055    0.00666    0.00012
  4 Pd   -0.00163    0.00216   -0.02053
  5 Pd   -0.00327   -0.01200   -0.02388
  6 Pd   -0.01753    0.00171   -0.01374
  7 Au   -0.00360   -0.00906    0.01950
  8 Pd    0.01064    0.00256    0.00805
  9 Pd    0.00998   -0.00865   -0.02489
 10 Pd   -0.01020    0.00504   -0.03117
 11 Pd   -0.01088   -0.00710   -0.02504
 12 Pd    0.01146    0.00463   -0.00720
 13 Pd   -0.00007    0.00058   -0.04390
 14 Pd   -0.01051   -0.00955   -0.03064
 15 Pd    0.00390   -0.00921   -0.04430
 16 Pd   -0.00354    0.00521   -0.02131
 17 Pd   -0.00129    0.00147   -0.01037
 18 Au    0.00197    0.00898    0.00492
 19 Pd    0.00016   -0.00011    0.00722
 20 Pd   -0.00742    0.00414   -0.00870
 21 Pd    0.00616    0.01521   -0.00340
 22 Pd   -0.00300    0.00448    0.00267
 23 Pd    0.00066    0.01143   -0.00717
 24 Pd   -0.00242   -0.00490    0.01539
 25 Pd    0.00863   -0.00952    0.02182
 26 Au   -0.01128    0.00502    0.01743
 27 Pd   -0.00078    0.00931    0.00814
 28 Pd   -0.00128   -0.00880   -0.02362
 29 Pd    0.00822   -0.01212    0.00732
 30 Pd    0.00682    0.01365    0.00360
 31 Pd   -0.00005    0.00246    0.00080
 32 Pd    0.00890   -0.00366   -0.03178
 33 Au    0.00279   -0.00774    0.00186
 34 Pd   -0.00471   -0.00417   -0.00879
 35 Pd    0.00711    0.01023    0.01371
 36 Pd   -0.00453   -0.01239    0.00877
 37 Pd    0.00900   -0.00264   -0.00089
 38 Pd    0.02166    0.00478    0.00233
 39 Au    0.00341   -0.00681   -0.00687
 40 Pd    0.00462    0.00144    0.01959
 41 Pd   -0.01684   -0.01217    0.00699
 42 Pd    0.00016    0.00927    0.01871
 43 Au    0.01133   -0.01247    0.00557
 44 Pd   -0.01192    0.00158   -0.00140
 45 Pd   -0.00259    0.01617    0.01552
 46 Au    0.01484   -0.00805   -0.01404
 47 Pd   -0.00799   -0.00760    0.01563
 48 Pd    0.00387   -0.00221   -0.00527
 49 Pd    0.00084    0.00174    0.02457
 50 Pd   -0.00067    0.00469    0.03693
 51 Au    0.00066   -0.01033    0.05359
 52 Pd    0.01518    0.00687    0.01005
 53 Au    0.00161   -0.00503    0.02320
 54 Pd   -0.00618    0.00184    0.01090
 55 Pd   -0.00476   -0.00131    0.00983
 56 Pd   -0.00899    0.00687   -0.00756
 57 Pd    0.00048    0.01398   -0.00905
 58 Pd    0.01801   -0.00534   -0.00261
 59 Pd   -0.01140   -0.00531    0.00737
 60 Au   -0.00248   -0.00012   -0.01753
 61 Pd   -0.01307   -0.00567    0.01717
 62 Pd   -0.00588    0.00138    0.01318
 63 Au    0.00129    0.01125   -0.02403

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.693649   -0.005482   10.025107    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100019    2.467070   10.003064    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.533699   -0.018330    9.999502    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.930194    2.439314    9.874447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375641    3.288978   12.277799    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959985    0.812887   12.310423    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.559180    3.273508   12.306268    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.119623    0.818816   12.331190    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.564443    1.628585   14.636718    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.977831    4.093766   14.603541    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374532    1.645425   14.611318    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786909    4.079922   14.600975    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.183478    4.898103   16.962464    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789290    2.458725   16.912101    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.376674    4.910560   16.910500    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966682    2.465490   16.924604    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.531228    4.915349    9.978316    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.970360    7.394078   10.028182    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.378999    4.952505    9.879078    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803214    7.392409   10.044929    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.225957    8.186653   12.333298    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.789870    5.730230   12.312562    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.367367    8.182145   12.358045    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.972252    5.734578   12.314912    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.359153    6.545369   14.615517    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.786919    9.015222   14.662935    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.210788    6.551551   14.647879    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.646079    9.022723   14.625877    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.367604    0.021911   16.921951    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.614091    7.399160   16.975946    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.556975    0.002005   16.933309    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.788201    7.355953   16.960851    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.358765   -0.018072    9.970814    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.830321    2.458230    9.849087    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.896700   -0.001387    9.987853    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.301467    2.454093   10.021101    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.678435    3.274514   12.333780    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283580    0.814816   12.346098    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.225002    3.288561   12.314482    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796234    0.814448   12.297126    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.212372    1.645179   14.620667    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.620219    4.079714   14.648853    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.688307    1.622926   14.668325    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.126555    4.081256   14.671968    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.577755    4.905032   16.971498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.140210    2.437564   16.975527    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.672912    4.902373   17.110533    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.257280    2.455835   16.952872    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.241775    4.935154   10.016862    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.616700    7.370562   10.024595    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.684049    4.896679    9.992230    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.122179    7.388486    9.858145    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.555275    8.191573   12.328993    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.118451    5.741501   12.308125    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.041154    8.187227   12.321898    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.626039    5.729478   12.331629    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056143    6.570074   14.679948    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471453    9.002469   14.638784    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.556970    6.567501   14.651011    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957132    9.009997   14.646587    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.701863   -0.002926   17.078683    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.974991    7.359820   16.943447    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.853896    0.017915   16.927374    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.133529    7.387267   17.081303    ( 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 23:15:54  -186.314843  -3.27
iter:   2 23:18:45  -186.436649  -3.76  -3.03
iter:   3 23:21:37  -186.319383c -4.03  -2.72
iter:   4 23:24:27  -186.279912c -4.77  -2.98
iter:   5 23:27:18  -186.278928c -5.29  -3.51
iter:   6 23:30:07  -186.278436c -5.45  -3.61
iter:   7 23:32:52  -186.277995c -5.57  -3.73
iter:   8 23:35:44  -186.278023c -5.95  -3.88
iter:   9 23:38:36  -186.278118c -6.13  -3.98
iter:  10 23:41:25  -186.278124c -6.26  -3.84
iter:  11 23:44:15  -186.277843c -6.39  -4.01c
iter:  12 23:47:07  -186.277804c -6.67  -4.21c
iter:  13 23:49:58  -186.277786c -7.06  -4.29c
iter:  14 23:52:48  -186.277808c -7.28  -4.35c
iter:  15 23:55:39  -186.277708c -7.19  -4.41c
iter:  16 23:58:26  -186.277811c -7.27  -4.33c
iter:  17 00:01:12  -186.277756c -7.54c -4.46c

Converged after 17 iterations.

Dipole moment: (-34.008292, -2.432111, 0.015335) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -341.391833
Potential:      +59.365903
External:        +0.000000
XC:            +102.298957
Entropy (-ST):   -3.647605
Local:           -4.726980
--------------------------
Free energy:   -188.101558
Extrapolated:  -186.277756

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.47321    1.41565
  0   481     -0.45564    1.34044
  0   482     -0.44517    1.29336
  0   483     -0.43159    1.23012

  1   480     -0.40127    1.08255
  1   481     -0.39195    1.03613
  1   482     -0.37621    0.95746
  1   483     -0.36597    0.90650


Fermi level: -0.38472

No gap

Forces in eV/Ang:
  0 Pd   -0.00553    0.00098    0.01176
  1 Pd   -0.01746   -0.00475    0.00919
  2 Pd   -0.00630   -0.00732    0.00505
  3 Au    0.00303   -0.00160   -0.00734
  4 Pd    0.00710    0.00571    0.01085
  5 Pd    0.00087   -0.00264    0.00103
  6 Pd    0.01164   -0.01189   -0.00565
  7 Au    0.00388   -0.00666    0.02123
  8 Pd    0.00060   -0.02184   -0.00039
  9 Pd    0.00629    0.00593   -0.00795
 10 Pd   -0.00033   -0.00490   -0.00891
 11 Pd   -0.00212    0.00368   -0.00694
 12 Pd   -0.01332   -0.00857   -0.00901
 13 Pd   -0.01038    0.00883   -0.03682
 14 Pd   -0.00116   -0.01350   -0.02462
 15 Pd    0.01116    0.00239   -0.02891
 16 Pd   -0.01080    0.00700   -0.00781
 17 Pd    0.00405    0.01712   -0.00920
 18 Au    0.00573    0.00225    0.00306
 19 Pd    0.00422    0.01467    0.00088
 20 Pd   -0.01311   -0.00859    0.00152
 21 Pd    0.00043    0.00863    0.00997
 22 Pd    0.01065   -0.01399    0.00326
 23 Pd    0.01326    0.00431   -0.00296
 24 Pd    0.00452    0.01092    0.00946
 25 Pd   -0.00288   -0.00473   -0.00736
 26 Au   -0.00744    0.00109    0.00367
 27 Pd   -0.01431    0.00929    0.00840
 28 Pd   -0.00385    0.01186   -0.01939
 29 Pd    0.00008    0.00044    0.00241
 30 Pd    0.01188    0.00754    0.00264
 31 Pd   -0.00974   -0.00617    0.00376
 32 Pd   -0.00076   -0.00917   -0.01674
 33 Au    0.00582    0.00234    0.00891
 34 Pd    0.01560   -0.00548   -0.00210
 35 Pd    0.00729   -0.00082    0.00051
 36 Pd   -0.00683   -0.01433    0.00568
 37 Pd   -0.00780    0.00118    0.00528
 38 Pd   -0.01366   -0.00115    0.01052
 39 Au    0.00612    0.01586   -0.00970
 40 Pd    0.00628   -0.01320    0.01238
 41 Pd   -0.00904    0.00042   -0.00365
 42 Pd   -0.00658   -0.00925    0.00070
 43 Au    0.00165   -0.00477    0.00785
 44 Pd    0.01650   -0.00282   -0.01183
 45 Pd    0.00959   -0.00453    0.00955
 46 Au    0.00295    0.00160   -0.01420
 47 Pd   -0.01450    0.00028    0.01728
 48 Pd    0.01146    0.00461   -0.00195
 49 Pd   -0.00556   -0.00079    0.01359
 50 Pd   -0.00446   -0.00143    0.02750
 51 Au   -0.00368   -0.00068    0.04405
 52 Pd    0.02169    0.00342    0.00837
 53 Au    0.00649    0.00318    0.01731
 54 Pd   -0.01889    0.01161    0.01394
 55 Pd   -0.01642    0.00428    0.00219
 56 Pd   -0.01485    0.00585   -0.02798
 57 Pd    0.00571    0.01174   -0.00068
 58 Pd    0.01365   -0.00305    0.00059
 59 Pd    0.00657    0.00569    0.00220
 60 Au    0.00117   -0.00549   -0.01857
 61 Pd    0.00496   -0.01126    0.00931
 62 Pd   -0.00857    0.00894    0.00636
 63 Au   -0.00227    0.00213   -0.02366

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    65.609    65.609   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    332.019   332.019   1.2% |
Hamiltonian:                                38.538     0.159   0.0% |
 Atomic:                                     9.552     7.459   0.0% |
  XC Correction:                             2.093     2.093   0.0% |
 Calculate atomic Hamiltonians:             21.441    21.441   0.1% |
 Communicate:                                0.040     0.040   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.102     0.102   0.0% |
 XC 3D grid:                                 7.241     7.241   0.0% |
LCAO initialization:                       282.912     0.391   0.0% |
 LCAO eigensolver:                          10.332     0.003   0.0% |
  Calculate projections:                     0.106     0.106   0.0% |
  DenseAtomicCorrection:                     0.098     0.098   0.0% |
  Distribute overlap matrix:                 1.007     1.007   0.0% |
  Orbital Layouts:                           1.051     1.051   0.0% |
  Potential matrix:                          7.980     7.980   0.0% |
  Sum over cells:                            0.086     0.086   0.0% |
 LCAO to grid:                             269.903   269.903   0.9% |
 Set positions (LCAO WFS):                   2.285     0.571   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.267     1.267   0.0% |
  ST tci:                                    0.360     0.360   0.0% |
  mktci:                                     0.083     0.083   0.0% |
PWDescriptor:                                1.169     1.169   0.0% |
Redistribute:                                0.078     0.078   0.0% |
SCF-cycle:                               27906.064  2166.034   7.5% |--|
 Davidson:                               22974.868  4836.087  16.8% |------|
  Apply H:                                1971.054  1940.143   6.8% |--|
   HMM T:                                   30.911    30.911   0.1% |
  Subspace diag:                          3585.254     0.059   0.0% |
   calc_h_matrix:                         2430.491   563.969   2.0% ||
    Apply H:                              1866.522  1835.172   6.4% |--|
     HMM T:                                 31.350    31.350   0.1% |
   diagonalize:                            257.044   257.044   0.9% |
   rotate_psi:                             897.659   897.659   3.1% ||
  calc. matrices:                         8115.470  4308.042  15.0% |-----|
   Apply H:                               3807.428  3744.039  13.0% |----|
    HMM T:                                  63.388    63.388   0.2% |
  diagonalize:                            2535.888  2535.888   8.8% |---|
  rotate_psi:                             1931.116  1931.116   6.7% |--|
 Density:                                 1754.786     0.012   0.0% |
  Atomic density matrices:                   5.355     5.355   0.0% |
  Mix:                                     650.135   650.135   2.3% ||
  Multipole moments:                         0.204     0.204   0.0% |
  Pseudo density:                         1099.080  1099.068   3.8% |-|
   Symmetrize density:                       0.012     0.012   0.0% |
 Hamiltonian:                              929.388     3.879   0.0% |
  Atomic:                                  241.777   193.437   0.7% |
   XC Correction:                           48.339    48.339   0.2% |
  Calculate atomic Hamiltonians:           505.676   505.676   1.8% ||
  Communicate:                               0.378     0.378   0.0% |
  Poisson:                                   2.244     2.244   0.0% |
  XC 3D grid:                              175.435   175.435   0.6% |
 Orthonormalize:                            80.989     0.004   0.0% |
  calc_s_matrix:                            13.001    13.001   0.0% |
  inverse-cholesky:                          3.450     3.450   0.0% |
  projections:                              44.555    44.555   0.2% |
  rotate_psi_s:                             19.979    19.979   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     110.654   110.654   0.4% |
-------------------------------------------------------------------
Total:                                             28737.045 100.0%

Memory usage: 2.08 GiB
Date: Tue Mar 28 00:01:59 2023
