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

User:   lacmarco@node049.cluster
Date:   Mon Mar 27 17:10:23 2023
Arch:   x86_64
Pid:    8935
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: 254.18 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     Au               
                 Pd     Pd    APd    PPd    Pd     Au       
                                                            
            Pd     Pd    PPd    PAu    Pd     Au            
       Pd     Pd    APd    PPd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Au    PPd    PPd    PPd    Pd                
                                                            
                Au    PPd    PPd    PPd    Au               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 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 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 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 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 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 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 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 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 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     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 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 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Au    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 Au     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 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 17:19:37  -240.967299
iter:   2 17:22:35  -224.342910  -1.31  -1.20
iter:   3 17:25:23  -229.027322  -1.32  -1.27
iter:   4 17:27:59  -225.028689  -0.95  -1.28
iter:   5 17:30:53  -204.794421  -0.84  -1.38
iter:   6 17:33:26  -193.852029  -1.84  -1.73
iter:   7 17:36:02  -188.764486  -1.87  -1.80
iter:   8 17:38:48  -188.057646  -2.54  -1.83
iter:   9 17:41:34  -189.439978  -2.17  -1.90
iter:  10 17:44:24  -186.215359  -2.41  -1.95
iter:  11 17:47:14  -186.030704  -2.86  -2.11
iter:  12 17:50:05  -185.977246c -3.22  -2.15
iter:  13 17:52:55  -185.712515c -2.98  -2.19
iter:  14 17:55:51  -185.646606c -3.10  -2.27
iter:  15 17:58:43  -185.665975c -3.42  -2.35
iter:  16 18:01:29  -185.740466c -3.61  -2.41
iter:  17 18:04:21  -185.560661c -3.58  -2.39
iter:  18 18:07:12  -185.537332c -3.78  -2.60
iter:  19 18:10:02  -185.540319c -3.98  -2.70
iter:  20 18:12:52  -185.522684c -4.15  -2.75
iter:  21 18:15:45  -185.517360c -4.42  -2.88
iter:  22 18:18:41  -185.542508c -4.44  -2.98
iter:  23 18:21:29  -185.512791c -4.62  -2.91
iter:  24 18:24:18  -185.509129c -4.89  -3.15
iter:  25 18:27:08  -185.507561c -5.15  -3.27
iter:  26 18:29:56  -185.506324c -4.98  -3.34
iter:  27 18:32:46  -185.504725c -5.38  -3.45
iter:  28 18:35:37  -185.505452c -5.37  -3.56
iter:  29 18:38:28  -185.504566c -5.74  -3.47
iter:  30 18:41:18  -185.503293c -5.84  -3.61
iter:  31 18:44:08  -185.503063c -6.00  -3.77
iter:  32 18:46:57  -185.502866c -6.04  -3.87
iter:  33 18:49:47  -185.502709c -6.35  -4.04c
iter:  34 18:52:38  -185.502584c -6.65  -4.15c
iter:  35 18:55:29  -185.502930c -6.83  -4.12c
iter:  36 18:58:22  -185.502593c -6.77  -4.12c
iter:  37 19:01:13  -185.502569c -7.26  -4.43c
iter:  38 19:04:05  -185.502572c -7.51c -4.50c

Converged after 38 iterations.

Dipole moment: (-29.379677, 2.399207, -0.003218) |e|*Ang

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

Kinetic:       -305.197994
Potential:      +28.757786
External:        +0.000000
XC:             +97.444967
Entropy (-ST):   -3.638383
Local:           -4.688140
--------------------------
Free energy:   -187.321763
Extrapolated:  -185.502572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45742    1.42793
  0   481     -0.44348    1.36932
  0   482     -0.42939    1.30696
  0   483     -0.41804    1.25473

  1   480     -0.37727    1.05653
  1   481     -0.37385    1.03947
  1   482     -0.35753    0.95794
  1   483     -0.34953    0.91809


Fermi level: -0.36595

No gap

Forces in eV/Ang:
  0 Pd   -0.14574   -0.03340    0.10245
  1 Pd    0.02379    0.06467   -0.02858
  2 Au   -0.08560    0.18109   -0.43689
  3 Pd   -0.05457    0.10142    0.06120
  4 Pd   -0.12038    0.07446    0.22878
  5 Pd    0.06520    0.10131    0.22779
  6 Pd    0.28923   -0.00245   -0.07560
  7 Pd    0.09482   -0.15079    0.03486
  8 Pd    0.27257   -0.14387   -0.05481
  9 Pd    0.13863    0.01749   -0.07781
 10 Pd   -0.20863    0.08364   -0.22692
 11 Pd    0.00447    0.13703   -0.23500
 12 Pd   -0.01535   -0.01245   -0.04457
 13 Au    0.00887    0.00775    0.42845
 14 Pd   -0.09408    0.14057   -0.10680
 15 Pd   -0.12343   -0.01847   -0.09475
 16 Pd    0.04335   -0.00257    0.11917
 17 Pd    0.02502   -0.00285    0.13199
 18 Pd   -0.04936    0.12251    0.09869
 19 Pd   -0.20439   -0.14151    0.07069
 20 Pd   -0.14326   -0.05128    0.36874
 21 Pd   -0.03314    0.01105    0.08424
 22 Pd    0.04514   -0.09153   -0.07661
 23 Pd    0.02247   -0.00785    0.02707
 24 Pd    0.08291   -0.15464   -0.09658
 25 Pd    0.21542   -0.13349   -0.05825
 26 Pd   -0.29913   -0.06109   -0.21908
 27 Pd   -0.28046    0.28730   -0.26118
 28 Pd   -0.14214    0.18737    0.12953
 29 Au   -0.33999    0.05295    0.65840
 30 Pd   -0.04326    0.10406   -0.08901
 31 Pd   -0.11688   -0.00985   -0.08582
 32 Pd    0.14102    0.02361    0.02744
 33 Au   -0.00226    0.00572   -0.42466
 34 Pd    0.05162   -0.12065    0.08872
 35 Pd    0.05674   -0.04450   -0.03922
 36 Au   -0.12412    0.05430   -0.41321
 37 Pd   -0.13482   -0.11722   -0.26675
 38 Pd   -0.07909    0.07714    0.20406
 39 Pd   -0.01482   -0.01703    0.05746
 40 Pd   -0.08958    0.22628   -0.18651
 41 Pd   -0.39667    0.03631    0.08054
 42 Au   -0.00317   -0.13298    0.20616
 43 Au    0.34608    0.03209    0.18579
 44 Pd    0.18295   -0.07105    0.06396
 45 Pd    0.08611   -0.04670    0.13241
 46 Pd   -0.08865   -0.25668    0.22215
 47 Pd    0.02906    0.06799    0.06527
 48 Pd   -0.05017    0.01806    0.04466
 49 Au    0.10295   -0.18030   -0.44961
 50 Pd    0.06134   -0.00733   -0.03128
 51 Pd    0.12249    0.01233    0.09411
 52 Pd    0.03458   -0.08551   -0.26539
 53 Pd    0.19530    0.15989   -0.26232
 54 Pd    0.06262    0.08556   -0.04524
 55 Pd   -0.18081   -0.01244    0.04193
 56 Au   -0.24321   -0.17965   -0.44320
 57 Au   -0.08883    0.37612   -0.25317
 58 Pd    0.38217   -0.21888   -0.21980
 59 Au    0.14560   -0.18163   -0.02335
 60 Pd    0.07971   -0.06571    0.14463
 61 Pd    0.14751   -0.11039    0.06645
 62 Pd    0.10997    0.07991    0.21764
 63 Au    0.31373   -0.06361    0.86041

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687698   -0.003340   10.010245    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123415    2.463839    9.997142    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.531241    0.018109    9.956311    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.953108    2.467514   10.006120    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.365291    3.283942   12.339710    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965085    0.829255   12.339612    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.568723    3.276251   12.309273    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130518    0.804045   12.320319    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.567057    1.623862   14.628184    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.972428    4.097369   14.625884    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.356466    1.646612   14.610974    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796541    4.109323   14.610165    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213324    4.913499   16.946041    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796980    2.458147   16.993343    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.367922    4.928801   16.939818    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.946222    2.455525   16.941023    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544135    4.914487   10.011917    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961067    7.371831   10.013199    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.372393    4.926995   10.009869    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.775655    7.357965   10.007069    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.200532    8.186112   12.353706    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.792780    5.734973   12.325257    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381844    8.182087   12.309172    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960812    5.733083   12.319540    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.385620    6.537528   14.624007    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.817636    8.997015   14.627840    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.184945    6.546883   14.611757    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.605577    9.039094   14.607548    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.363115    0.018737   16.963451    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.599624    7.377412   17.016338    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.535475    0.010406   16.941597    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.784406    7.371131   16.941916    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.391431    0.002361   10.002744    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.795868    2.457944    9.957534    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.869905   -0.012065   10.008872    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289181    2.452922    9.996078    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.689859    3.281926   12.275512    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.270025    0.807402   12.290158    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206949    3.284210   12.337239    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794612    0.817421   12.322579    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.205900    1.660876   14.615015    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.593956    4.099251   14.641719    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.701955    1.624950   14.654281    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.155644    4.098829   14.652244    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.558096    4.907639   16.956894    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.129647    2.452702   16.963739    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693406    4.889076   16.972713    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.286413    2.464171   16.957025    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.209841    4.916550   10.004466    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.643917    7.354086    9.955039    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708405    4.914011    9.996872    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.133285    7.373350   10.009411    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.543258    8.182689   12.290293    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.140566    5.749857   12.290600    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.058649    8.199797   12.312308    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.615542    5.732624   12.321026    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.028066    6.535027   14.589346    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.462268    9.047976   14.608348    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.578018    6.531104   14.611685    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.973125    8.992201   14.631330    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.710243   -0.006571   16.964961    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.973316    7.361077   16.957143    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.875740    0.007991   16.972262    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.152409    7.365755   17.036538    ( 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 19:08:20  -196.798028  -1.46
iter:   2 19:11:13  -214.247560  -1.39  -1.84
iter:   3 19:14:06  -190.688266  -1.88  -1.63
iter:   4 19:17:01  -187.307678  -2.53  -2.01
iter:   5 19:19:54  -186.346741  -2.86  -2.23
iter:   6 19:22:46  -185.990698  -3.23  -2.41
iter:   7 19:25:43  -185.873409c -3.53  -2.58
iter:   8 19:28:34  -185.820091c -3.56  -2.73
iter:   9 19:31:24  -185.810931c -3.84  -2.89
iter:  10 19:34:14  -185.806960c -4.41  -2.99
iter:  11 19:37:02  -185.800411c -4.86  -3.05
iter:  12 19:39:52  -185.797207c -4.81  -3.14
iter:  13 19:42:43  -185.801136c -4.80  -3.22
iter:  14 19:45:34  -185.796093c -5.01  -3.24
iter:  15 19:48:24  -185.795523c -5.38  -3.36
iter:  16 19:51:15  -185.795812c -5.64  -3.42
iter:  17 19:54:05  -185.794831c -5.64  -3.45
iter:  18 19:56:56  -185.793871c -5.76  -3.50
iter:  19 19:59:46  -185.793740c -5.76  -3.62
iter:  20 20:02:37  -185.793507c -6.05  -3.68
iter:  21 20:05:27  -185.793137c -6.01  -3.69
iter:  22 20:08:17  -185.794105c -5.93  -3.81
iter:  23 20:11:08  -185.793083c -6.15  -3.73
iter:  24 20:14:02  -185.793111c -6.42  -3.94
iter:  25 20:16:53  -185.793184c -6.86  -4.01c
iter:  26 20:19:48  -185.793163c -6.74  -4.04c
iter:  27 20:22:44  -185.793222c -6.81  -4.08c
iter:  28 20:25:36  -185.793515c -6.91  -4.18c
iter:  29 20:28:28  -185.793298c -7.04  -4.09c
iter:  30 20:31:20  -185.793351c -7.57c -4.26c

Converged after 30 iterations.

Dipole moment: (-23.513617, 0.746910, -0.010241) |e|*Ang

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

Kinetic:       -325.763379
Potential:      +46.846524
External:        +0.000000
XC:             +99.572170
Entropy (-ST):   -3.648339
Local:           -4.624497
--------------------------
Free energy:   -187.617521
Extrapolated:  -185.793351

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45643    1.40159
  0   481     -0.44612    1.35747
  0   482     -0.43362    1.30181
  0   483     -0.42155    1.24598

  1   480     -0.38323    1.05946
  1   481     -0.37812    1.03399
  1   482     -0.36479    0.96736
  1   483     -0.35581    0.92257


Fermi level: -0.37132

No gap

Forces in eV/Ang:
  0 Pd   -0.03771   -0.02021    0.04831
  1 Pd    0.03402    0.01921   -0.03210
  2 Au    0.02046   -0.04296   -0.14024
  3 Pd    0.03645    0.04315    0.05512
  4 Pd    0.06530    0.02796   -0.05980
  5 Pd   -0.00500   -0.01032   -0.14680
  6 Pd    0.01067   -0.00396    0.01990
  7 Pd    0.03033   -0.01568    0.00494
  8 Pd   -0.02246    0.04695   -0.02740
  9 Pd    0.12113   -0.02209    0.00870
 10 Pd    0.02054    0.15367    0.06448
 11 Pd   -0.08354   -0.02174    0.04624
 12 Pd   -0.07196    0.01396   -0.03739
 13 Au   -0.04113    0.04152    0.12848
 14 Pd   -0.00069    0.01316   -0.09352
 15 Pd   -0.02863    0.02418   -0.06975
 16 Pd    0.04349    0.00628    0.03692
 17 Pd    0.01212   -0.02852    0.03979
 18 Pd   -0.02783    0.01983    0.11064
 19 Pd   -0.00891   -0.02237    0.08152
 20 Pd    0.02668   -0.00781   -0.15466
 21 Pd   -0.06499   -0.01906   -0.06251
 22 Pd    0.01015   -0.05153    0.00336
 23 Pd    0.07831   -0.00037   -0.02772
 24 Pd    0.04904   -0.05174   -0.06097
 25 Pd   -0.02250   -0.04386    0.04080
 26 Pd   -0.05865    0.01462    0.07983
 27 Pd    0.00757   -0.08962    0.05719
 28 Pd   -0.05576    0.00810   -0.02168
 29 Au    0.02065    0.01086    0.15493
 30 Pd   -0.04817    0.04803   -0.03992
 31 Pd   -0.08167   -0.00543   -0.06872
 32 Pd    0.01966    0.01088    0.04771
 33 Au    0.00074    0.03177   -0.13682
 34 Pd   -0.01180   -0.03728   -0.01221
 35 Pd   -0.05545   -0.02358   -0.08976
 36 Au    0.06858   -0.00544    0.14025
 37 Pd   -0.02268   -0.03773   -0.01331
 38 Pd   -0.12707   -0.00754   -0.07787
 39 Pd   -0.00823    0.13441   -0.16174
 40 Pd   -0.04553    0.07411    0.01845
 41 Pd   -0.00032   -0.03921    0.02944
 42 Au    0.04314    0.06460   -0.05389
 43 Au   -0.03129   -0.08630   -0.06098
 44 Pd    0.10971   -0.02490    0.08195
 45 Pd    0.05332   -0.04088    0.08438
 46 Pd   -0.02841   -0.01092    0.04438
 47 Pd   -0.00144    0.00360    0.04922
 48 Pd   -0.03512   -0.02804    0.06412
 49 Au   -0.03226    0.02279   -0.16202
 50 Pd    0.03120    0.03682   -0.08507
 51 Pd    0.04821    0.01244   -0.03232
 52 Pd    0.05044   -0.01752   -0.02689
 53 Pd    0.06208   -0.02518   -0.08020
 54 Pd   -0.08179    0.02696   -0.14403
 55 Pd   -0.10975    0.03580   -0.15350
 56 Au    0.00889    0.11230    0.22377
 57 Au   -0.01352   -0.13579    0.21655
 58 Pd    0.00629    0.06190    0.01182
 59 Au   -0.00656   -0.05116   -0.00131
 60 Pd    0.05340   -0.06267    0.09705
 61 Pd    0.08283   -0.03792    0.03051
 62 Pd    0.05528    0.03313    0.01775
 63 Au   -0.01609   -0.02376    0.17029

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.681587   -0.005956   10.016831    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127341    2.466811    9.993347    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.532129    0.016264    9.935134    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.956133    2.473544   10.012814    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370378    3.287977   12.336798    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965521    0.829663   12.327542    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.574107    3.275798   12.310250    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.135103    0.800175   12.321352    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.568715    1.626675   14.624496    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.987200    4.095306   14.625651    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.355550    1.663993   14.614404    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787828    4.109058   14.611560    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205535    4.914782   16.941455    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.792789    2.462625   17.013159    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.366463    4.932255   16.928416    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.941395    2.457794   16.932297    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.549344    4.915109   10.017553    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.962709    7.368792   10.019325    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.368742    4.930884   10.022949    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.771706    7.353528   10.016677    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.201224    8.184535   12.342889    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.785462    5.733133   12.319929    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.383575    8.175323   12.308396    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.969372    5.732929   12.317027    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.391995    6.529811   14.616177    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.818447    8.990438   14.631269    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.174372    6.547518   14.616917    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.602238    9.033911   14.609708    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.355161    0.022350   16.963082    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.596782    7.379334   17.042323    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.529775    0.016987   16.936091    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.774101    7.370415   16.933430    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.395576    0.003852   10.008162    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.795912    2.461367    9.936898    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.869425   -0.017761   10.008896    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.284191    2.449788    9.986067    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.695236    3.282155   12.284160    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.265655    0.801709   12.284827    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.192430    3.284555   12.332064    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.793528    0.831294   12.306430    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.199796    1.672000   14.614204    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.588076    4.095666   14.646000    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.706441    1.629778   14.651657    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.157457    4.090233   14.648574    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.572321    4.903974   16.966449    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.136520    2.447718   16.974558    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.689114    4.884145   16.980651    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.286690    2.465552   16.963159    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.205411    4.913870   10.011862    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.642044    7.353824    9.931387    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.712588    4.917772    9.987471    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.140156    7.374838   10.007402    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549068    8.179588   12.283556    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.149968    5.749567   12.278306    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050977    8.203891   12.296506    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.601344    5.736203   12.305513    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.025415    6.544180   14.606328    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.459538    9.039250   14.627373    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.584311    6.534383   14.609687    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.974581    8.984147   14.630848    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.717029   -0.014125   16.977291    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.984195    7.355465   16.961328    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.883170    0.012650   16.977335    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.155342    7.362320   17.067114    ( 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 20:35:29  -188.432554  -2.20
iter:   2 20:38:26  -194.936257  -1.96  -2.12
iter:   3 20:41:17  -187.586312  -2.39  -1.89
iter:   4 20:43:57  -186.090339  -3.15  -2.23
iter:   5 20:46:44  -185.889506  -3.75  -2.66
iter:   6 20:49:37  -185.862712c -4.11  -2.95
iter:   7 20:52:31  -185.853579c -4.56  -3.05
iter:   8 20:55:24  -185.846287c -4.37  -3.15
iter:   9 20:58:16  -185.849136c -4.86  -3.31
iter:  10 21:01:07  -185.844327c -5.28  -3.28
iter:  11 21:03:57  -185.844070c -5.49  -3.44
iter:  12 21:06:47  -185.843188c -5.76  -3.49
iter:  13 21:09:40  -185.842631c -5.51  -3.58
iter:  14 21:12:34  -185.842266c -5.75  -3.72
iter:  15 21:15:27  -185.842928c -6.23  -3.78
iter:  16 21:18:10  -185.842210c -6.26  -3.75
iter:  17 21:21:03  -185.842050c -6.13  -3.83
iter:  18 21:23:59  -185.842228c -6.17  -3.99
iter:  19 21:26:57  -185.841885c -6.39  -3.99
iter:  20 21:29:54  -185.841846c -6.86  -4.27c
iter:  21 21:32:52  -185.842073c -6.72  -4.37c
iter:  22 21:35:54  -185.841852c -7.23  -4.27c
iter:  23 21:38:43  -185.841887c -7.32  -4.45c
iter:  24 21:41:47  -185.841911c -7.47c -4.58c

Converged after 24 iterations.

Dipole moment: (-23.019014, 0.398476, -0.013704) |e|*Ang

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

Kinetic:       -328.088261
Potential:      +48.644111
External:        +0.000000
XC:            +100.155463
Entropy (-ST):   -3.648764
Local:           -4.728841
--------------------------
Free energy:   -187.666293
Extrapolated:  -185.841911

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45688    1.38767
  0   481     -0.44907    1.35402
  0   482     -0.43781    1.30380
  0   483     -0.42531    1.24607

  1   480     -0.38592    1.05424
  1   481     -0.38062    1.02774
  1   482     -0.36858    0.96757
  1   483     -0.35901    0.91987


Fermi level: -0.37507

No gap

Forces in eV/Ang:
  0 Pd    0.02005   -0.00454    0.02351
  1 Pd    0.00458    0.00115    0.00678
  2 Au    0.00394   -0.02885   -0.08344
  3 Pd    0.03335    0.00533    0.00565
  4 Pd    0.03898   -0.01911   -0.08864
  5 Pd   -0.01146   -0.02407   -0.08496
  6 Pd   -0.01403   -0.00255    0.03395
  7 Pd    0.01524   -0.00883   -0.03109
  8 Pd   -0.03191    0.01272   -0.04264
  9 Pd   -0.03883    0.03038   -0.01173
 10 Pd    0.06959   -0.02446    0.03233
 11 Pd    0.00806   -0.03571    0.05764
 12 Pd   -0.04070    0.02216   -0.00497
 13 Au   -0.02514    0.00543    0.07807
 14 Pd    0.02124   -0.01917   -0.01388
 15 Pd    0.00354    0.01566   -0.00644
 16 Pd    0.02947   -0.00708   -0.01816
 17 Pd    0.01021   -0.01795   -0.03307
 18 Pd   -0.00550   -0.01954    0.00678
 19 Pd    0.03375    0.01674    0.00868
 20 Pd    0.03635    0.01373   -0.14277
 21 Pd    0.00316   -0.01075   -0.00967
 22 Pd    0.01701    0.01365    0.04689
 23 Pd    0.00942   -0.01514    0.03174
 24 Pd   -0.02001    0.01153   -0.04267
 25 Pd   -0.05619    0.02559   -0.00353
 26 Pd    0.07162    0.00061    0.04625
 27 Pd    0.05000   -0.06549    0.04078
 28 Pd   -0.01292   -0.01775   -0.01714
 29 Au    0.02225    0.00479    0.08411
 30 Pd   -0.01697   -0.00100   -0.00894
 31 Pd   -0.00593   -0.00410   -0.00120
 32 Pd   -0.01479    0.00953   -0.03020
 33 Au   -0.01086    0.02204   -0.12281
 34 Pd   -0.01990   -0.00338   -0.05585
 35 Pd   -0.00540    0.00851   -0.01393
 36 Au   -0.02338    0.01003    0.02015
 37 Pd    0.01214    0.02976    0.06708
 38 Pd   -0.00453   -0.01349   -0.07678
 39 Pd   -0.01113    0.01452    0.00563
 40 Pd   -0.02634   -0.05106    0.04303
 41 Pd    0.05815    0.03589   -0.02516
 42 Au   -0.02232   -0.04257    0.01482
 43 Au   -0.01465    0.07103    0.02560
 44 Pd    0.00647   -0.00003    0.00853
 45 Pd   -0.00395    0.00166    0.04227
 46 Pd    0.02022    0.02497   -0.00777
 47 Pd    0.01031   -0.02390    0.02303
 48 Pd   -0.01651   -0.01951   -0.00672
 49 Au   -0.02025    0.03059   -0.13053
 50 Pd    0.00780   -0.00295   -0.03653
 51 Pd   -0.00090    0.00731   -0.06911
 52 Pd   -0.03742    0.03013    0.08676
 53 Pd   -0.05149   -0.01046    0.06916
 54 Pd   -0.01405   -0.02528   -0.00381
 55 Pd    0.02617    0.02648   -0.01862
 56 Au    0.02041    0.00606    0.09945
 57 Au   -0.00337   -0.03332    0.05457
 58 Pd   -0.08651   -0.00126    0.06990
 59 Au   -0.01134    0.06162    0.03055
 60 Pd    0.00273   -0.00441    0.02574
 61 Pd   -0.00269    0.00197    0.01386
 62 Pd    0.02293    0.00479   -0.02061
 63 Au   -0.01146   -0.02074    0.08225

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.681635   -0.007394   10.021980    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129120    2.468073    9.992952    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.532503    0.013016    9.917191    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.960787    2.476340   10.015674    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376030    3.287150   12.326250    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964539    0.827308   12.314798    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.575171    3.275351   12.314300    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.138649    0.797373   12.318054    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.566486    1.628416   14.618079    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.987356    4.098438   14.623850    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.362789    1.666400   14.618337    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786309    4.105256   14.617917    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.198336    4.917765   16.939354    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.788597    2.464598   17.030031    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.368206    4.931527   16.923022    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.939919    2.460254   16.928618    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.554567    4.914425   10.017486    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964513    7.365747   10.017660    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.366825    4.930163   10.027938    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.773780    7.353676   10.020780    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.205199    8.185520   12.324138    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.783598    5.731357   12.317584    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386307    8.174638   12.313493    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.973061    5.731031   12.320234    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.391767    6.528335   14.608391    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.812818    8.991069   14.631590    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.178701    6.547520   14.623054    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.606126    9.025738   14.614149    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.350728    0.022033   16.961452    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.597228    7.380683   17.062650    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.525915    0.019192   16.933061    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769937    7.369674   16.930487    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.395576    0.005525   10.006203    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.794609    2.465027    9.914426    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.867108   -0.020308   10.002556    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.282341    2.449725    9.981348    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.693456    3.283652   12.287355    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.265298    0.803164   12.290252    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.187380    3.283351   12.322188    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791817    0.836961   12.302700    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.194499    1.670000   14.618371    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.591729    4.099102   14.644541    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.705035    1.625495   14.653541    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.157655    4.096435   14.651369    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.577952    4.902621   16.970489    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.138380    2.446290   16.983304    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.689942    4.884662   16.982923    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.288131    2.463357   16.967965    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.201942    4.910828   10.013368    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.639498    7.356678    9.907015    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.714985    4.918468    9.980243    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.142534    7.376197    9.998903    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.546384    8.181965   12.290949    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.147292    5.748890   12.281996    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.047341    8.202383   12.291314    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.599655    5.740366   12.298985    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.026096    6.546795   14.621333    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.457978    9.034296   14.638357    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.577305    6.534266   14.616605    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.974240    8.988486   14.634287    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.719642   -0.017101   16.984535    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.987614    7.353628   16.964475    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.888523    0.014899   16.977220    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.156112    7.358574   17.089379    ( 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 21:46:04  -186.257732  -2.75
iter:   2 21:49:02  -186.193941  -2.95  -2.52
iter:   3 21:51:59  -186.438917c -3.35  -2.61
iter:   4 21:54:57  -185.877431  -3.88  -2.43
iter:   5 21:57:56  -185.871408  -4.76  -3.16
iter:   6 22:00:54  -185.867819c -4.78  -3.28
iter:   7 22:03:54  -185.866386c -5.18  -3.43
iter:   8 22:06:54  -185.865886c -5.36  -3.55
iter:   9 22:09:53  -185.865978c -5.88  -3.64
iter:  10 22:12:51  -185.866666c -5.72  -3.71
iter:  11 22:15:48  -185.866804c -5.71  -3.62
iter:  12 22:18:45  -185.865491c -6.04  -3.66
iter:  13 22:21:38  -185.865324c -6.42  -4.00c
iter:  14 22:24:35  -185.865242c -6.77  -4.04c
iter:  15 22:27:31  -185.865247c -6.89  -4.11c
iter:  16 22:30:29  -185.865079c -6.90  -4.15c
iter:  17 22:33:26  -185.865205c -6.96  -4.21c
iter:  18 22:36:25  -185.865021c -6.96  -4.19c
iter:  19 22:39:26  -185.864995c -7.33  -4.39c
iter:  20 22:42:27  -185.864976c -7.34  -4.50c
iter:  21 22:45:26  -185.864987c -7.62c -4.58c

Converged after 21 iterations.

Dipole moment: (-22.922302, 0.508413, -0.013505) |e|*Ang

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

Kinetic:       -331.863995
Potential:      +51.761711
External:        +0.000000
XC:            +100.793658
Entropy (-ST):   -3.643470
Local:           -4.734626
--------------------------
Free energy:   -187.686722
Extrapolated:  -185.864987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45907    1.38330
  0   481     -0.45180    1.35183
  0   482     -0.44107    1.30400
  0   483     -0.42924    1.24937

  1   480     -0.38822    1.04959
  1   481     -0.38268    1.02195
  1   482     -0.37076    0.96238
  1   483     -0.36150    0.91627


Fermi level: -0.37829

No gap

Forces in eV/Ang:
  0 Pd    0.01511    0.00395    0.01697
  1 Pd   -0.00110   -0.00519    0.01991
  2 Au   -0.00921    0.02107   -0.06376
  3 Pd   -0.00415   -0.01917   -0.03177
  4 Pd    0.01271   -0.04396   -0.01797
  5 Pd   -0.00169   -0.02785   -0.00065
  6 Pd   -0.02466    0.00488    0.01300
  7 Pd    0.00668    0.00615   -0.03920
  8 Pd    0.00358   -0.01620   -0.02496
  9 Pd   -0.04323   -0.00063   -0.02406
 10 Pd    0.00578   -0.05457   -0.01513
 11 Pd    0.04663   -0.03000    0.00024
 12 Pd    0.01453    0.00156    0.01324
 13 Au    0.00835   -0.02405    0.04891
 14 Pd    0.00200   -0.00849    0.01474
 15 Pd    0.00128   -0.00307   -0.00254
 16 Pd   -0.00126   -0.00339   -0.00126
 17 Pd   -0.00163    0.00592   -0.00261
 18 Pd    0.00717   -0.00566   -0.04722
 19 Pd    0.01522    0.01258   -0.03150
 20 Pd    0.03503    0.01030   -0.03615
 21 Pd    0.05318   -0.00004    0.03872
 22 Pd   -0.01296    0.02792    0.02454
 23 Pd   -0.05376    0.01182    0.02595
 24 Pd   -0.02614    0.03478    0.00096
 25 Pd    0.02066    0.00615   -0.03445
 26 Pd    0.05792    0.02438   -0.01443
 27 Pd   -0.00911   -0.00716   -0.01475
 28 Pd    0.00719   -0.01290    0.01253
 29 Au    0.00270   -0.00068    0.05556
 30 Pd    0.00132   -0.01248   -0.01387
 31 Pd    0.02152    0.00336    0.00945
 32 Pd   -0.00511    0.00589   -0.05020
 33 Au    0.00599   -0.02080   -0.08943
 34 Pd   -0.00201    0.01267   -0.01483
 35 Pd    0.01530    0.00038    0.00852
 36 Au   -0.02462    0.00291   -0.01695
 37 Pd   -0.00131    0.03093    0.02631
 38 Pd    0.03266   -0.01421   -0.02397
 39 Pd   -0.00397   -0.03366    0.01635
 40 Pd   -0.00022   -0.01330    0.04234
 41 Pd    0.02606   -0.00321   -0.02340
 42 Au   -0.00382    0.02709    0.03414
 43 Au   -0.02877    0.00004    0.04365
 44 Pd   -0.02173    0.00864    0.01107
 45 Pd   -0.02084    0.01919   -0.00008
 46 Pd    0.00949    0.00999    0.01194
 47 Pd   -0.00106   -0.00191   -0.00088
 48 Pd    0.01215    0.00836   -0.03894
 49 Au    0.02038   -0.01094   -0.07987
 50 Pd    0.00053   -0.00206   -0.00192
 51 Pd   -0.01222   -0.00781   -0.02268
 52 Pd   -0.04164    0.02086    0.04435
 53 Pd   -0.05053    0.01535    0.03698
 54 Pd    0.01457   -0.03822    0.01553
 55 Pd    0.05386    0.03128    0.00301
 56 Au   -0.00083    0.00196    0.03036
 57 Au    0.00154   -0.00955   -0.00936
 58 Pd   -0.04754    0.02989    0.07050
 59 Au   -0.03263    0.00660    0.03370
 60 Pd   -0.01238    0.01322    0.02184
 61 Pd   -0.02943    0.01026    0.00085
 62 Pd   -0.00777   -0.00543    0.00572
 63 Au    0.00529    0.00248    0.05471

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682752   -0.007873   10.027647    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.130413    2.468347    9.994941    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.531576    0.014255    9.897201    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962653    2.475769   10.013480    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381189    3.281221   12.318761    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963939    0.822360   12.307128    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.572829    3.275794   12.318016    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.141817    0.796541   12.311289    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.566211    1.627452   14.611299    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.983997    4.099137   14.619705    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366450    1.662852   14.618580    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.790703    4.099269   14.620922    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.196094    4.919418   16.939574    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.787327    2.462781   17.047198    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.368970    4.930577   16.920877    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.938682    2.461237   16.925169    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.557414    4.913796   10.018292    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965284    7.364814   10.017734    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.366432    4.929726   10.025582    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.776185    7.354797   10.019681    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212071    8.187123   12.309129    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.789117    5.730284   12.321117    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.385803    8.177136   12.318933    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.968425    5.731976   12.324698    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.389102    6.531385   14.604031    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.813569    8.991014   14.627484    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.186911    6.551223   14.624593    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.605919    9.020224   14.614423    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.348589    0.020595   16.962432    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.597544    7.381445   17.083136    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.523508    0.019465   16.928866    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769478    7.369737   16.929094    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.395534    0.007300    9.999255    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.794977    2.464126    9.889069    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865774   -0.020492    9.997872    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.282780    2.449172    9.978783    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.690401    3.284649   12.288264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.264224    0.807166   12.295343    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.187307    3.280830   12.313667    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790376    0.837090   12.300333    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.191275    1.669311   14.626114    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.596109    4.099225   14.641377    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.704834    1.628827   14.658482    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.153618    4.097108   14.657847    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.579672    4.902677   16.975503    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.137388    2.447553   16.988727    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.690860    4.885562   16.986904    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.288566    2.462440   16.970869    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.201510    4.910300   10.009769    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.640978    7.356327    9.881720    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.716770    4.919199    9.975309    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.142951    7.375884    9.991838    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540459    8.185360   12.299126    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.140654    5.750634   12.286560    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046440    8.197020   12.288425    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.604106    5.747223   12.293748    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.025941    6.550089   14.635349    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.457133    9.028899   14.645309    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.568620    6.539392   14.629273    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.969555    8.989688   14.640412    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.720151   -0.017797   16.992826    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.986728    7.353378   16.966594    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.890862    0.015844   16.978807    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.157466    7.356849   17.111221    ( 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 22:49:39  -186.213678  -2.81
iter:   2 22:52:37  -186.366184  -2.98  -2.54
iter:   3 22:55:32  -186.370842c -3.33  -2.54
iter:   4 22:58:34  -185.889205c -3.93  -2.45
iter:   5 23:01:36  -185.884177  -4.86  -3.17
iter:   6 23:04:40  -185.880975c -4.87  -3.29
iter:   7 23:07:42  -185.879507c -5.10  -3.41
iter:   8 23:10:44  -185.879104c -5.42  -3.57
iter:   9 23:13:43  -185.878787c -6.00  -3.65
iter:  10 23:16:45  -185.880254c -5.75  -3.66
iter:  11 23:19:49  -185.878660c -5.84  -3.61
iter:  12 23:22:40  -185.878185c -6.16  -3.83
iter:  13 23:25:37  -185.878234c -6.51  -4.00
iter:  14 23:28:34  -185.878137c -6.86  -4.03c
iter:  15 23:31:29  -185.877940c -6.63  -4.09c
iter:  16 23:34:23  -185.878150c -6.68  -4.13c
iter:  17 23:37:17  -185.877917c -6.95  -4.09c
iter:  18 23:40:12  -185.877851c -7.14  -4.37c
iter:  19 23:43:06  -185.877888c -7.50c -4.46c

Converged after 19 iterations.

Dipole moment: (-23.054204, 0.216701, -0.011720) |e|*Ang

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

Kinetic:       -336.571437
Potential:      +55.696354
External:        +0.000000
XC:            +101.553957
Entropy (-ST):   -3.638046
Local:           -4.737739
--------------------------
Free energy:   -187.696911
Extrapolated:  -185.877888

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46202    1.38249
  0   481     -0.45450    1.34991
  0   482     -0.44396    1.30283
  0   483     -0.43272    1.25099

  1   480     -0.39080    1.04679
  1   481     -0.38492    1.01746
  1   482     -0.37262    0.95597
  1   483     -0.36416    0.91388


Fermi level: -0.38143

No gap

Forces in eV/Ang:
  0 Pd   -0.00286   -0.00049   -0.00041
  1 Pd   -0.00658    0.00432    0.01201
  2 Au   -0.00109    0.01629   -0.02441
  3 Pd   -0.01803   -0.01322   -0.02691
  4 Pd   -0.00842   -0.00979    0.00717
  5 Pd    0.00462   -0.01576    0.01469
  6 Pd   -0.01242    0.01158   -0.00978
  7 Pd   -0.00712    0.01026   -0.01175
  8 Pd    0.01292   -0.02082   -0.00118
  9 Pd   -0.00971   -0.00363   -0.01747
 10 Pd   -0.02338   -0.04270   -0.02143
 11 Pd    0.02342    0.00687   -0.02210
 12 Pd    0.03319   -0.01259    0.00066
 13 Au    0.00708   -0.01409    0.00043
 14 Pd   -0.00084   -0.00584   -0.00157
 15 Pd    0.00629   -0.01074   -0.01224
 16 Pd   -0.01635    0.00495    0.01562
 17 Pd   -0.00802    0.01774    0.03144
 18 Pd    0.01922    0.00598   -0.01966
 19 Pd   -0.00392    0.00185   -0.01944
 20 Pd    0.00603    0.00374   -0.00458
 21 Pd    0.02308    0.00389    0.02591
 22 Pd   -0.02121    0.00782   -0.00478
 23 Pd   -0.03444    0.01575    0.00652
 24 Pd    0.00158    0.00090    0.02735
 25 Pd    0.00964    0.01161   -0.03620
 26 Pd    0.00931    0.00478   -0.02576
 27 Pd   -0.01458    0.02622   -0.02447
 28 Pd    0.01166   -0.00819    0.01508
 29 Au   -0.00836   -0.00092    0.01277
 30 Pd    0.00935   -0.01238   -0.01761
 31 Pd    0.02518    0.00129   -0.00380
 32 Pd   -0.00176   -0.01412   -0.03235
 33 Au    0.01357   -0.01845   -0.01711
 34 Pd    0.01743    0.00648    0.02114
 35 Pd    0.02029   -0.00337    0.01155
 36 Au   -0.00485    0.00353   -0.03215
 37 Pd   -0.00659    0.00520    0.01370
 38 Pd    0.02227   -0.00417   -0.00173
 39 Pd    0.00456   -0.04289    0.00499
 40 Pd    0.00693    0.00220    0.01477
 41 Pd   -0.02104    0.00751   -0.01229
 42 Au    0.00519   -0.02824    0.01090
 43 Au    0.00503    0.00343    0.01645
 44 Pd   -0.02318    0.00275    0.00432
 45 Pd   -0.00967    0.00822   -0.00970
 46 Pd   -0.00978    0.00569    0.02827
 47 Pd   -0.01321    0.01839   -0.00085
 48 Pd    0.01553    0.01696   -0.02737
 49 Au    0.02291   -0.00797   -0.01634
 50 Pd    0.00114   -0.01149    0.01443
 51 Pd    0.00152   -0.00902    0.01583
 52 Pd   -0.01395    0.00692   -0.01804
 53 Pd   -0.01872    0.01093    0.02211
 54 Pd    0.02125   -0.01530   -0.00169
 55 Pd    0.04026    0.01039    0.00569
 56 Au   -0.01290   -0.01634   -0.00150
 57 Au   -0.02205    0.03146   -0.02851
 58 Pd   -0.01436   -0.01293    0.03530
 59 Au    0.02274    0.02589    0.01064
 60 Pd   -0.00934    0.01667   -0.00881
 61 Pd   -0.01418    0.00553    0.00847
 62 Pd   -0.02942   -0.01103    0.03164
 63 Au   -0.00293    0.02056    0.03011

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682594   -0.008207   10.029080    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.130131    2.469047    9.996531    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.531565    0.015608    9.889298    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961493    2.474450   10.010383    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.382023    3.279097   12.316795    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964191    0.819276   12.305383    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.570738    3.277199   12.318015    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.141819    0.797497   12.308489    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.567011    1.625403   14.609413    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.982745    4.098994   14.616935    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365316    1.658053   14.617069    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.793614    4.098510   14.619916    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.198688    4.918539   16.939344    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.787340    2.461205   17.051619    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.369292    4.929523   16.919488    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.939134    2.460488   16.922574    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.556562    4.914264   10.020313    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964643    7.366366   10.021389    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.368428    4.930237   10.023784    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.776527    7.355289   10.017899    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214575    8.187950   12.303094    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.792265    5.730299   12.324109    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.383433    8.178256   12.319823    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.964308    5.733833   12.326314    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.388998    6.531754   14.605707    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.813851    8.992443   14.622807    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.189842    6.552512   14.623048    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.604958    9.020874   14.612614    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.349138    0.019135   16.963944    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.597201    7.381568   17.089718    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.523698    0.018332   16.925719    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.771778    7.369812   16.927898    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.395216    0.006053    9.994297    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796545    2.462291    9.880773    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.867310   -0.020018    9.998884    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.284754    2.448620    9.978914    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.689684    3.285278   12.286115    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.263304    0.808521   12.298632    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.188942    3.279679   12.310483    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790514    0.833203   12.299310    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.190978    1.669319   14.629844    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.595149    4.100264   14.639299    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.705504    1.625969   14.660182    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.153006    4.097796   14.660536    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.578003    4.902852   16.977515    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.136409    2.448450   16.989512    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.689884    4.886741   16.991068    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.287135    2.464222   16.971855    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.202858    4.911791   10.006333    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.643402    7.355971    9.873238    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.717494    4.918184    9.975184    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.143514    7.374932    9.991519    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537808    8.186984   12.299173    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.137154    5.751799   12.290268    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.048003    8.194223   12.286595    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.609172    5.750134   12.292152    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.024810    6.549686   14.640556    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.454234    9.030183   14.645472    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.564354    6.539196   14.636524    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.971333    8.993450   14.642999    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.719523   -0.016415   16.994037    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.985443    7.353784   16.968322    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.888333    0.014940   16.982646    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.156879    7.358658   17.120102    ( 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 23:47:20  -186.020235  -3.37
iter:   2 23:50:13  -186.608309  -3.23  -2.77
iter:   3 23:53:09  -186.011086  -3.51  -2.41
iter:   4 23:55:56  -185.885086  -4.41  -2.77
iter:   5 23:58:49  -185.883904c -5.27  -3.47
iter:   6 00:01:45  -185.883122c -5.65  -3.58
iter:   7 00:04:40  -185.882521c -5.66  -3.69
iter:   8 00:07:36  -185.882386c -5.85  -3.82
iter:   9 00:10:31  -185.882219c -6.35  -3.95
iter:  10 00:13:26  -185.882329c -6.55  -3.91
iter:  11 00:16:20  -185.882219c -6.48  -4.01c
iter:  12 00:19:16  -185.882103c -6.79  -4.20c
iter:  13 00:22:01  -185.882084c -6.99  -4.29c
iter:  14 00:24:56  -185.882090c -7.36  -4.35c
iter:  15 00:27:54  -185.881996c -7.32  -4.40c
iter:  16 00:30:51  -185.882088c -7.40c -4.29c

Converged after 16 iterations.

Dipole moment: (-22.525522, 0.360410, -0.011421) |e|*Ang

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

Kinetic:       -337.773997
Potential:      +56.665840
External:        +0.000000
XC:            +101.783253
Entropy (-ST):   -3.636353
Local:           -4.739008
--------------------------
Free energy:   -187.700265
Extrapolated:  -185.882088

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46363    1.38445
  0   481     -0.45574    1.35033
  0   482     -0.44529    1.30367
  0   483     -0.43390    1.25113

  1   480     -0.39159    1.04502
  1   481     -0.38618    1.01799
  1   482     -0.37333    0.95379
  1   483     -0.36518    0.91322


Fermi level: -0.38258

No gap

Forces in eV/Ang:
  0 Pd    0.00548   -0.00081   -0.00990
  1 Pd    0.00505   -0.00510   -0.00343
  2 Au    0.00067    0.00109    0.00065
  3 Pd   -0.00054    0.00092   -0.00172
  4 Pd   -0.01360    0.00644    0.00444
  5 Pd    0.00102    0.01307   -0.00811
  6 Pd    0.01403   -0.00473   -0.01339
  7 Pd    0.00139    0.00548   -0.00883
  8 Pd    0.00070    0.01006    0.00248
  9 Pd    0.01456   -0.00611   -0.00310
 10 Pd   -0.01438    0.01303   -0.01883
 11 Pd   -0.01400    0.00286   -0.02326
 12 Pd    0.01179   -0.00702   -0.00102
 13 Au   -0.00563    0.00341   -0.02120
 14 Pd   -0.00114   -0.00813   -0.00701
 15 Pd    0.00721   -0.00105   -0.01054
 16 Pd    0.00024    0.00573    0.01084
 17 Pd   -0.00060   -0.00116    0.01760
 18 Pd    0.01170   -0.00301    0.01317
 19 Pd    0.00011   -0.00120   -0.00125
 20 Pd   -0.01630   -0.00263    0.00732
 21 Pd   -0.00879    0.00487   -0.01106
 22 Pd    0.00065   -0.01619   -0.01005
 23 Pd    0.00781    0.00217    0.00312
 24 Pd   -0.00663   -0.00193    0.02085
 25 Pd    0.01673   -0.01824   -0.01796
 26 Pd   -0.01600    0.00919   -0.01878
 27 Pd   -0.00846    0.00156   -0.01806
 28 Pd    0.00105   -0.00393    0.01305
 29 Au   -0.00963    0.00380   -0.00686
 30 Pd    0.00312   -0.01149   -0.00549
 31 Pd    0.01344    0.00390   -0.00959
 32 Pd   -0.00283   -0.00582   -0.01076
 33 Au    0.00029   -0.00387    0.02379
 34 Pd    0.01079    0.00945    0.01495
 35 Pd    0.00296   -0.00431    0.00360
 36 Au    0.00179   -0.00742    0.01128
 37 Pd   -0.00303    0.00276   -0.00235
 38 Pd   -0.00480    0.00086    0.00974
 39 Pd   -0.00171    0.00237   -0.00417
 40 Pd    0.00098    0.00840   -0.01065
 41 Pd   -0.00313   -0.01412   -0.00923
 42 Au    0.01262    0.03010   -0.00093
 43 Au   -0.00648   -0.02354    0.00434
 44 Pd   -0.00962    0.00049    0.00089
 45 Pd   -0.00197   -0.00224   -0.01777
 46 Pd   -0.00407    0.00385    0.01447
 47 Pd   -0.00461    0.00999   -0.00942
 48 Pd    0.00270    0.01254   -0.00400
 49 Au    0.00569   -0.00087    0.00589
 50 Pd   -0.00260    0.00134    0.00404
 51 Pd    0.00334   -0.00892    0.01183
 52 Pd    0.01214   -0.01041    0.01405
 53 Pd    0.01164    0.00355    0.01726
 54 Pd    0.00056    0.00299    0.00409
 55 Pd   -0.00221   -0.00284    0.00230
 56 Au   -0.00453    0.00288   -0.00253
 57 Au    0.01389    0.00038   -0.01386
 58 Pd    0.01956    0.02100    0.00126
 59 Au   -0.02470   -0.03195    0.00777
 60 Pd    0.00019    0.00668   -0.00612
 61 Pd   -0.00154    0.00315   -0.00298
 62 Pd   -0.01820   -0.01245    0.01442
 63 Au   -0.00622    0.01286    0.00431

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    60.171    60.170   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    292.830   292.830   1.1% |
Hamiltonian:                                34.550     0.173   0.0% |
 Atomic:                                     3.154     1.125   0.0% |
  XC Correction:                             2.029     2.029   0.0% |
 Calculate atomic Hamiltonians:             23.467    23.467   0.1% |
 Communicate:                                0.094     0.094   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.093     0.093   0.0% |
 XC 3D grid:                                 7.568     7.568   0.0% |
LCAO initialization:                       382.106     0.402   0.0% |
 LCAO eigensolver:                          15.932     0.006   0.0% |
  Calculate projections:                     0.174     0.174   0.0% |
  DenseAtomicCorrection:                     0.164     0.164   0.0% |
  Distribute overlap matrix:                 3.929     3.929   0.0% |
  Orbital Layouts:                           2.788     2.788   0.0% |
  Potential matrix:                          8.689     8.689   0.0% |
  Sum over cells:                            0.182     0.182   0.0% |
 LCAO to grid:                             361.954   361.954   1.4% ||
 Set positions (LCAO WFS):                   3.818     1.993   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.334     1.334   0.0% |
  ST tci:                                    0.397     0.397   0.0% |
  mktci:                                     0.089     0.089   0.0% |
PWDescriptor:                                0.938     0.938   0.0% |
Redistribute:                                0.116     0.116   0.0% |
SCF-cycle:                               25595.029  1037.314   3.9% |-|
 Davidson:                               21964.515  4135.794  15.6% |-----|
  Apply H:                                1976.985  1940.485   7.3% |--|
   HMM T:                                   36.500    36.500   0.1% |
  Subspace diag:                          3615.432     0.061   0.0% |
   calc_h_matrix:                         2569.620   620.156   2.3% ||
    Apply H:                              1949.465  1911.583   7.2% |--|
     HMM T:                                 37.882    37.882   0.1% |
   diagonalize:                            139.467   139.467   0.5% |
   rotate_psi:                             906.284   906.284   3.4% ||
  calc. matrices:                         8154.114  4127.340  15.6% |-----|
   Apply H:                               4026.774  3955.469  14.9% |-----|
    HMM T:                                  71.305    71.305   0.3% |
  diagonalize:                            2597.615  2597.615   9.8% |---|
  rotate_psi:                             1484.575  1484.575   5.6% |-|
 Density:                                 1693.103     0.014   0.0% |
  Atomic density matrices:                   4.175     4.175   0.0% |
  Mix:                                     637.518   637.518   2.4% ||
  Multipole moments:                         0.239     0.239   0.0% |
  Pseudo density:                         1051.157  1051.145   4.0% |-|
   Symmetrize density:                       0.012     0.012   0.0% |
 Hamiltonian:                              827.867     4.419   0.0% |
  Atomic:                                  153.260   108.913   0.4% |
   XC Correction:                           44.347    44.347   0.2% |
  Calculate atomic Hamiltonians:           495.463   495.463   1.9% ||
  Communicate:                               0.588     0.588   0.0% |
  Poisson:                                   2.138     2.138   0.0% |
  XC 3D grid:                              171.999   171.999   0.6% |
 Orthonormalize:                            72.230     0.004   0.0% |
  calc_s_matrix:                            12.559    12.559   0.0% |
  inverse-cholesky:                          2.556     2.556   0.0% |
  projections:                              40.531    40.531   0.2% |
  rotate_psi_s:                             16.580    16.580   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     112.226   112.226   0.4% |
-------------------------------------------------------------------
Total:                                             26477.967 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 00:31:41 2023
