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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 13:08:35 2023
Arch:   x86_64
Pid:    88076
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: -13714996.335761

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 54566, 54666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 54*54*125 grid
  Fine grid: 108*108*250 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.31 MiB
  Calculator: 1157.99 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: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 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: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 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 Au     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 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 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 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 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 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 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 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 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 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:15:44  -239.804955
iter:   2 13:18:14  -222.548365  -1.33  -1.20
iter:   3 13:20:45  -207.560179  -1.24  -1.27
iter:   4 13:23:14  -210.501151  -0.71  -1.37
iter:   5 13:25:43  -195.743230  -1.45  -1.59
iter:   6 13:28:14  -189.235458  -2.07  -1.76
iter:   7 13:30:44  -187.640606  -2.26  -1.83
iter:   8 13:33:13  -186.794572  -2.34  -1.89
iter:   9 13:35:44  -186.003443  -2.43  -1.98
iter:  10 13:38:15  -185.566910  -2.79  -2.07
iter:  11 13:40:45  -185.375092  -3.06  -2.18
iter:  12 13:43:13  -185.208921c -3.17  -2.28
iter:  13 13:45:43  -185.000056c -2.95  -2.39
iter:  14 13:48:14  -185.001903c -3.66  -2.59
iter:  15 13:50:44  -185.018146c -3.75  -2.67
iter:  16 13:53:16  -184.946435c -4.12  -2.65
iter:  17 13:55:47  -184.931243c -3.96  -2.83
iter:  18 13:58:18  -184.923438c -4.49  -2.96
iter:  19 14:00:49  -184.923179c -4.71  -3.09
iter:  20 14:03:18  -184.921629c -4.95  -3.12
iter:  21 14:05:48  -184.924643c -5.19  -3.22
iter:  22 14:08:19  -184.920652c -5.19  -3.19
iter:  23 14:10:47  -184.918693c -5.35  -3.33
iter:  24 14:13:14  -184.918451c -5.46  -3.50
iter:  25 14:15:41  -184.918004c -5.80  -3.61
iter:  26 14:18:10  -184.918193c -5.96  -3.66
iter:  27 14:20:41  -184.918446c -6.04  -3.71
iter:  28 14:23:12  -184.917895c -6.48  -3.67
iter:  29 14:25:43  -184.918031c -6.52  -3.78
iter:  30 14:28:14  -184.918120c -6.39  -3.81
iter:  31 14:30:45  -184.918129c -6.69  -3.89
iter:  32 14:33:17  -184.918306c -6.58  -3.91
iter:  33 14:35:48  -184.918353c -6.79  -4.02c
iter:  34 14:38:18  -184.918287c -6.74  -3.97
iter:  35 14:40:46  -184.918247c -7.20  -4.06c
iter:  36 14:43:15  -184.918212c -7.18  -4.22c
iter:  37 14:45:46  -184.918127c -7.14  -4.31c
iter:  38 14:48:17  -184.918122c -7.24  -4.39c
iter:  39 14:50:46  -184.918095c -7.56c -4.48c

Converged after 39 iterations.

Dipole moment: (-32.467393, -2.349034, 0.000350) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -308.674783
Potential:      +36.654182
External:        +0.000000
XC:             +93.355187
Entropy (-ST):   -3.571564
Local:           -4.466898
--------------------------
Free energy:   -186.703877
Extrapolated:  -184.918095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45809    1.46111
  0   478     -0.44330    1.40095
  0   479     -0.43275    1.35576
  0   480     -0.41986    1.29824

  1   477     -0.39439    1.17830
  1   478     -0.38295    1.12241
  1   479     -0.35955    1.00602
  1   480     -0.35516    0.98408


Fermi level: -0.35835

No gap

Forces in eV/Ang:
  0 Pd   -0.27287   -0.05251   -0.22614
  1 Au   -0.09491    0.30817   -0.63600
  2 Au    0.24529   -0.24074   -0.65748
  3 Pd    0.20174    0.14192    0.03537
  4 Pd   -0.08297    0.20753   -0.11007
  5 Pd    0.05637   -0.00440    0.09732
  6 Pd    0.15931    0.25677    0.19456
  7 Au   -0.05413    0.11042    0.44220
  8 Pd   -0.09299    0.05833    0.08869
  9 Pd   -0.27957   -0.08074   -0.20561
 10 Au   -0.11305    0.03987    0.18035
 11 Pd    0.10266   -0.08299   -0.22048
 12 Pd   -0.00196   -0.07884    0.11775
 13 Pd    0.12237   -0.07758    0.05809
 14 Au   -0.10111   -0.29696    0.64734
 15 Pd   -0.13456   -0.05299    0.05634
 16 Pd    0.12697   -0.03696    0.04735
 17 Pd    0.15291   -0.08496   -0.18424
 18 Pd   -0.01877   -0.00900    0.11590
 19 Pd    0.00441   -0.17485   -0.04800
 20 Pd    0.29085   -0.27181    0.21464
 21 Pd    0.15046   -0.20055   -0.09857
 22 Au    0.08603   -0.09332   -0.18268
 23 Pd   -0.04549   -0.34371   -0.08822
 24 Au   -0.14380   -0.05492   -0.24596
 25 Pd    0.17391    0.23088    0.10579
 26 Pd    0.21211    0.10800   -0.22558
 27 Pd   -0.06248   -0.16517   -0.04243
 28 Pd   -0.02300   -0.08576    0.00669
 29 Pd    0.06303    0.15339   -0.04899
 30 Pd    0.05500    0.10129   -0.07077
 31 Au    0.23184    0.22976    0.62673
 32 Pd   -0.03987    0.07885   -0.08385
 33 Pd   -0.01645    0.07676   -0.01069
 34 Pd    0.15746    0.17615   -0.18923
 35 Pd   -0.13446    0.01229    0.05959
 36 Pd   -0.10825    0.17119    0.08253
 37 Pd   -0.02339    0.27578    0.07152
 38 Pd    0.02881    0.12848   -0.12773
 39 Au    0.00478    0.17689   -0.18208
 40 Pd    0.17006   -0.09547    0.10798
 41 Au   -0.16991   -0.09809   -0.21917
 42 Pd   -0.00508   -0.11735    0.10474
 43 Pd    0.29609   -0.02811   -0.21127
 44 Pd   -0.02130   -0.02977   -0.02703
 45 Pd    0.10414   -0.14137   -0.08132
 46 Au    0.12173    0.07465    0.60038
 47 Pd   -0.08219   -0.19246    0.05316
 48 Pd    0.02660   -0.00733    0.13550
 49 Pd   -0.05993   -0.08865    0.05236
 50 Pd   -0.13360   -0.00146    0.08308
 51 Au   -0.11888   -0.08573   -0.60966
 52 Au    0.02785   -0.10435    0.22235
 53 Pd   -0.06913   -0.23813    0.24213
 54 Pd   -0.34867   -0.13977    0.22102
 55 Pd   -0.03639    0.07409   -0.07539
 56 Pd    0.07008    0.26406   -0.21960
 57 Pd    0.01627   -0.19254    0.25070
 58 Pd   -0.19558   -0.06543    0.06720
 59 Pd   -0.12082    0.25419    0.27308
 60 Pd   -0.05737    0.16315   -0.08686
 61 Pd   -0.30135    0.16496    0.05634
 62 Pd    0.01779   -0.02053   -0.11592
 63 Pd    0.07527    0.09808   -0.10120

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.674985   -0.005251    9.977386    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.111546    2.488189    9.936400    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.564329   -0.024074    9.934252    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.978739    2.471564   10.003537    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.369032    3.297249   12.305826    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964202    0.818684   12.326564    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.555731    3.302173   12.336288    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.115623    0.830166   12.361053    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530501    1.644081   14.642534    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.930608    4.087546   14.613105    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.366024    1.642235   14.651700    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.806360    4.087321   14.611617    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214662    4.906861   16.962273    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808330    2.449614   16.956306    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.367218    4.885049   17.015232    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.945109    2.452073   16.956132    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.552498    4.911048   10.004735    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.973856    7.363620    9.981576    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375452    4.913844   10.011590    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796535    7.354632    9.995200    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.243943    8.164059   12.338296    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.811140    5.713813   12.306975    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.385933    8.181908   12.298565    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.954016    5.699497   12.308011    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.362949    6.547500   14.609069    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.813485    9.033452   14.644245    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.236070    6.563792   14.611107    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.627375    8.993847   14.629422    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375030   -0.008576   16.951166    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639926    7.387455   16.945599    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.545301    0.010129   16.943421    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.819277    7.395092   17.013171    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.373342    0.007885    9.991615    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794449    2.465048    9.998931    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.880489    0.017615    9.981077    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.270061    2.458601   10.005959    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.691447    3.293615   12.325085    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281168    0.846702   12.323985    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217739    3.289344   12.304060    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796572    0.836813   12.298625    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.231865    1.628701   14.644463    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.616631    4.085811   14.611749    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701764    1.626513   14.644139    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.150645    4.092809   14.612538    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.537671    4.911767   16.947794    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131450    2.443235   16.942366    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.714444    4.922209   17.010536    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275289    2.438126   16.955814    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.217518    4.914011   10.013550    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.627630    7.363251   10.005236    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.688912    4.914598   10.008308    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.109148    7.363543    9.939034    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.542586    8.180805   12.339067    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114123    5.710055   12.341045    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.017520    8.177263   12.338935    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.629984    5.741277   12.309294    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.059395    6.579398   14.611705    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472779    8.991110   14.658736    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.520242    6.546449   14.640385    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.946483    9.035783   14.660973    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.696535    0.016315   16.941812    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.928430    7.388612   16.956131    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866522   -0.002053   16.938905    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128563    7.381924   16.940378    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:54:30  -190.172709  -1.53
iter:   2 14:56:57  -186.479889  -2.07  -1.98
iter:   3 14:59:26  -187.727433  -2.56  -2.28
iter:   4 15:01:54  -185.902968  -2.92  -2.09
iter:   5 15:04:23  -185.457914  -3.27  -2.35
iter:   6 15:06:53  -185.301728  -3.14  -2.55
iter:   7 15:09:22  -185.256649c -3.73  -2.73
iter:   8 15:11:52  -185.247704c -3.88  -2.87
iter:   9 15:14:20  -185.247976c -4.41  -2.98
iter:  10 15:16:48  -185.251595c -4.69  -3.01
iter:  11 15:19:16  -185.239128c -4.96  -3.00
iter:  12 15:21:46  -185.234619c -4.80  -3.11
iter:  13 15:24:18  -185.232543c -4.94  -3.22
iter:  14 15:26:46  -185.231583c -5.04  -3.29
iter:  15 15:29:18  -185.232534c -5.47  -3.37
iter:  16 15:31:47  -185.235452c -5.45  -3.39
iter:  17 15:34:17  -185.231917c -5.53  -3.31
iter:  18 15:36:47  -185.230836c -5.48  -3.46
iter:  19 15:39:15  -185.230549c -5.83  -3.63
iter:  20 15:41:44  -185.230205c -6.03  -3.70
iter:  21 15:44:14  -185.230286c -6.12  -3.76
iter:  22 15:46:43  -185.230952c -6.03  -3.79
iter:  23 15:49:13  -185.230076c -6.20  -3.66
iter:  24 15:51:45  -185.229969c -6.38  -3.88
iter:  25 15:54:15  -185.230021c -6.59  -3.96
iter:  26 15:56:47  -185.229986c -6.78  -4.01c
iter:  27 15:59:16  -185.230068c -6.79  -4.07c
iter:  28 16:01:45  -185.230128c -6.95  -4.10c
iter:  29 16:04:17  -185.230072c -7.13  -4.05c
iter:  30 16:06:49  -185.230058c -7.44c -4.16c

Converged after 30 iterations.

Dipole moment: (-34.106994, -1.895602, 0.002937) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -324.757964
Potential:      +50.187457
External:        +0.000000
XC:             +95.518314
Entropy (-ST):   -3.582142
Local:           -4.386794
--------------------------
Free energy:   -187.021129
Extrapolated:  -185.230058

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45917    1.44016
  0   478     -0.44666    1.38838
  0   479     -0.43731    1.34797
  0   480     -0.42324    1.28468

  1   477     -0.40244    1.18655
  1   478     -0.39049    1.12830
  1   479     -0.36588    1.00598
  1   480     -0.36126    0.98289


Fermi level: -0.36468

No gap

Forces in eV/Ang:
  0 Pd   -0.00271    0.04890   -0.05546
  1 Au    0.02048   -0.04297   -0.17823
  2 Au   -0.07348    0.00818   -0.18184
  3 Pd    0.03098    0.03182    0.05554
  4 Pd    0.01994    0.00655    0.00529
  5 Pd   -0.07367    0.00718   -0.02229
  6 Pd   -0.04861   -0.08955   -0.12643
  7 Au    0.10349    0.08516   -0.28373
  8 Pd    0.02768    0.02195    0.06056
  9 Pd    0.03518    0.00738    0.09033
 10 Au    0.02343   -0.02458    0.03293
 11 Pd   -0.08303    0.00596    0.00854
 12 Pd    0.01113   -0.00828   -0.02263
 13 Pd    0.05785   -0.06503    0.02516
 14 Au   -0.01697   -0.00333    0.18771
 15 Pd   -0.06746   -0.03435    0.06180
 16 Pd    0.02885    0.02549    0.02907
 17 Pd   -0.00498   -0.04651   -0.08728
 18 Pd    0.03184    0.01660    0.00186
 19 Pd    0.04653   -0.08426   -0.03174
 20 Pd   -0.02393    0.02197   -0.04867
 21 Pd    0.05652   -0.05736   -0.03440
 22 Au    0.05895    0.01654   -0.05259
 23 Pd   -0.02824   -0.00759   -0.07487
 24 Au    0.03224   -0.02054    0.20251
 25 Pd    0.01727   -0.08835    0.13725
 26 Pd   -0.04254    0.00613    0.07094
 27 Pd   -0.00040    0.05420    0.04683
 28 Pd   -0.01588   -0.03322    0.02224
 29 Pd    0.07966    0.03856   -0.05346
 30 Pd    0.07337    0.07410   -0.01066
 31 Au   -0.03471   -0.01513    0.19718
 32 Pd    0.03678   -0.00406   -0.01692
 33 Pd   -0.00252    0.08185   -0.05886
 34 Pd    0.04319    0.00587   -0.05722
 35 Pd   -0.05658    0.02992    0.01736
 36 Pd    0.04264    0.02598   -0.05452
 37 Pd   -0.00135    0.06770    0.02327
 38 Pd   -0.02521    0.02866   -0.09795
 39 Au   -0.01260   -0.01845    0.03095
 40 Pd   -0.05135   -0.05518   -0.01115
 41 Au    0.14300    0.06601    0.15781
 42 Pd   -0.03027    0.08075    0.11094
 43 Pd   -0.11556   -0.01015    0.08803
 44 Pd   -0.00523   -0.02660   -0.01921
 45 Pd    0.00522   -0.01540   -0.05235
 46 Au    0.01004   -0.00653    0.13540
 47 Pd    0.00470   -0.02144    0.02973
 48 Pd    0.01012   -0.00823    0.01640
 49 Pd   -0.01692   -0.06825   -0.00238
 50 Pd   -0.07779    0.02463    0.06227
 51 Au    0.00631    0.00841   -0.17137
 52 Au   -0.08812   -0.05245   -0.08824
 53 Pd   -0.05269    0.02029   -0.05356
 54 Pd    0.07251   -0.00971   -0.06287
 55 Pd    0.02582   -0.03266   -0.05331
 56 Pd   -0.00380   -0.09725    0.04990
 57 Pd   -0.04187    0.05538    0.01122
 58 Pd   -0.02020   -0.03899    0.04350
 59 Pd    0.03832    0.01735    0.02815
 60 Pd   -0.00182    0.05288    0.01002
 61 Pd   -0.02768    0.01124   -0.01181
 62 Pd   -0.04393    0.01556    0.04220
 63 Pd   -0.00630    0.01860    0.00601

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.671234   -0.000758    9.968663    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.112502    2.487569    9.909518    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.559691   -0.026268    9.906716    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.984570    2.476723   10.009846    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370082    3.300576   12.304986    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957145    0.819385   12.325448    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.552626    3.295985   12.325420    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.125854    0.840553   12.336733    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532241    1.647138   14.650051    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.930769    4.087299   14.620024    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.367061    1.640148   14.657465    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.798903    4.086896   14.609718    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215812    4.904985   16.961381    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.815988    2.441767   16.959699    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.364143    4.880926   17.043258    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.936282    2.447776   16.963368    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.557154    4.913268   10.008403    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.975273    7.357633    9.970027    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378574    4.915481   10.013258    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.801501    7.343521    9.991241    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.245112    8.162925   12.335888    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.819013    5.705214   12.302094    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.393245    8.182468   12.290696    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.950459    5.694330   12.298991    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.364525    6.544635   14.627312    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.817516    9.027063   14.660069    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.234275    6.565811   14.615727    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.626540    8.997468   14.633824    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.373062   -0.013170   16.953598    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.649131    7.393472   16.939336    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553740    0.019234   16.941397    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.818559    7.396414   17.041933    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376716    0.008458    9.988764    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.793975    2.474659    9.992585    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.887045    0.020471    9.972637    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.262384    2.461914   10.008547    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.694571    3.298531   12.320381    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.280729    0.857347   12.327348    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215445    3.293999   12.292103    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.795304    0.837113   12.299578    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.228607    1.621667   14.644657    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.629561    4.091530   14.625616    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698505    1.633542   14.657174    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.142214    4.091381   14.619143    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.536849    4.908582   16.945425    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.133323    2.439815   16.935810    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.717050    4.922469   17.032446    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.274741    2.433420   16.959625    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.218923    4.913049   10.017001    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625083    7.354924   10.005650    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.679007    4.917178   10.015933    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.108304    7.363341    9.913211    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.533642    8.173946   12.332581    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.107685    5.709172   12.338469    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.020743    8.174465   12.335108    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632247    5.738773   12.302711    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.059884    6.572491   14.614181    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.468568    8.994508   14.663104    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.515627    6.541504   14.645828    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.948991    9.040843   14.667411    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.695614    0.023967   16.941766    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.921682    7.391893   16.955601    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862114   -0.000671   16.941886    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128854    7.385132   16.939727    ( 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 16:10:48  -186.506665  -2.37
iter:   2 16:13:21  -185.928626  -2.51  -2.28
iter:   3 16:15:54  -186.643419  -3.02  -2.48
iter:   4 16:18:28  -185.319158  -3.47  -2.23
iter:   5 16:21:00  -185.295166  -4.31  -2.96
iter:   6 16:23:34  -185.285880c -4.23  -3.11
iter:   7 16:26:08  -185.281343c -4.81  -3.20
iter:   8 16:28:40  -185.279589c -4.83  -3.35
iter:   9 16:31:13  -185.279639c -5.45  -3.47
iter:  10 16:33:45  -185.283839c -5.38  -3.53
iter:  11 16:36:17  -185.279217c -5.58  -3.39
iter:  12 16:38:49  -185.279059c -5.72  -3.64
iter:  13 16:41:22  -185.279070c -5.93  -3.85
iter:  14 16:43:53  -185.278926c -6.48  -3.92
iter:  15 16:46:27  -185.278964c -6.72  -3.99
iter:  16 16:49:02  -185.279064c -6.51  -4.06c
iter:  17 16:51:34  -185.278796c -6.57  -3.95
iter:  18 16:54:06  -185.278752c -6.75  -4.06c
iter:  19 16:56:40  -185.278694c -7.08  -4.27c
iter:  20 16:59:12  -185.278636c -7.12  -4.33c
iter:  21 17:01:46  -185.278676c -7.15  -4.39c
iter:  22 17:04:18  -185.278671c -7.33  -4.48c
iter:  23 17:06:52  -185.278635c -7.70c -4.47c

Converged after 23 iterations.

Dipole moment: (-35.279174, -2.518559, 0.003041) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -328.148217
Potential:      +52.876419
External:        +0.000000
XC:             +96.295591
Entropy (-ST):   -3.584405
Local:           -4.510225
--------------------------
Free energy:   -187.070837
Extrapolated:  -185.278635

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46224    1.43539
  0   478     -0.45194    1.39271
  0   479     -0.44072    1.34426
  0   480     -0.42718    1.28323

  1   477     -0.40701    1.18810
  1   478     -0.39535    1.13127
  1   479     -0.37050    1.00780
  1   480     -0.36441    0.97738


Fermi level: -0.36894

No gap

Forces in eV/Ang:
  0 Pd    0.03068    0.02685   -0.02129
  1 Au    0.00427   -0.01594   -0.13158
  2 Au   -0.03600    0.00805   -0.10587
  3 Pd   -0.00873   -0.02467    0.01314
  4 Pd    0.00368   -0.05470    0.06000
  5 Pd   -0.02535   -0.02320   -0.04858
  6 Pd   -0.06387   -0.05280   -0.06353
  7 Au    0.00167   -0.01314   -0.11350
  8 Pd   -0.00801    0.00473   -0.06325
  9 Pd    0.04298    0.01572    0.07022
 10 Au    0.00387    0.00971    0.00107
 11 Pd   -0.01942    0.00791    0.07609
 12 Pd   -0.00932    0.01387   -0.02451
 13 Pd    0.00053   -0.01267    0.01924
 14 Au    0.01544    0.00425    0.10922
 15 Pd    0.01645    0.00213    0.07484
 16 Pd   -0.03423    0.01707   -0.01574
 17 Pd   -0.01360    0.00937   -0.04406
 18 Pd    0.02752    0.02046   -0.04975
 19 Pd    0.01900   -0.01354   -0.03898
 20 Pd   -0.05046    0.08074   -0.05770
 21 Pd   -0.02605    0.04558    0.06506
 22 Au   -0.01005    0.02097    0.03767
 23 Pd    0.01460    0.08317    0.04386
 24 Au    0.02503    0.00420    0.09733
 25 Pd   -0.03729   -0.04373   -0.00090
 26 Pd   -0.06734   -0.02294    0.09008
 27 Pd    0.01688    0.03588   -0.02353
 28 Pd    0.00033    0.01066    0.06026
 29 Pd    0.02130   -0.01462   -0.01575
 30 Pd    0.02859    0.00230    0.05563
 31 Au   -0.02684   -0.02711    0.13026
 32 Pd    0.01730   -0.00786    0.00771
 33 Pd   -0.01141    0.01437   -0.06056
 34 Pd   -0.00113   -0.02669   -0.00058
 35 Pd    0.00555    0.00830   -0.02342
 36 Pd    0.04744   -0.03920   -0.03470
 37 Pd    0.03796   -0.03836    0.01273
 38 Pd    0.01081   -0.01304    0.06337
 39 Au   -0.01760   -0.02774   -0.00712
 40 Pd   -0.04491    0.05112   -0.03660
 41 Au    0.00039    0.02123    0.06585
 42 Pd    0.03579    0.02060   -0.05546
 43 Pd   -0.06594    0.00103    0.05458
 44 Pd   -0.00065   -0.01244    0.01577
 45 Pd   -0.02502    0.02827    0.02659
 46 Au   -0.00497   -0.01025    0.10893
 47 Pd    0.00463    0.03331    0.05462
 48 Pd    0.00154   -0.00270   -0.07838
 49 Pd    0.00226    0.00591   -0.03085
 50 Pd    0.00653   -0.00440   -0.01061
 51 Au    0.02023    0.01631   -0.09977
 52 Au    0.01131   -0.00381   -0.07882
 53 Pd   -0.00232    0.04080   -0.06777
 54 Pd    0.07380    0.02063   -0.07453
 55 Pd    0.00738   -0.01841    0.06204
 56 Pd   -0.01454   -0.07123    0.05366
 57 Pd   -0.01592    0.01904   -0.05957
 58 Pd    0.02678   -0.00533   -0.02355
 59 Pd    0.04363   -0.06063   -0.08416
 60 Pd    0.01722   -0.01365    0.05838
 61 Pd    0.02872   -0.01659    0.01498
 62 Pd   -0.03346    0.00120    0.07339
 63 Pd   -0.01040   -0.01262    0.03723

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.671893    0.004851    9.959946    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.112955    2.487034    9.873873    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.553981   -0.027783    9.874186    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.987530    2.476749   10.015010    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370577    3.295947   12.312206    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950506    0.816476   12.318769    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543241    3.287250   12.312485    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.130779    0.844556   12.311818    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.531385    1.649677   14.645531    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.935023    4.088843   14.631873    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.367380    1.640727   14.661616    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.793190    4.087252   14.617941    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215070    4.905482   16.958293    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.820625    2.435639   16.964421    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.364124    4.877570   17.076431    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.933353    2.445614   16.977705    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.555507    4.916498   10.008328    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.975065    7.355438    9.957021    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383818    4.919076   10.007909    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.806618    7.335037    9.983561    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.240546    8.171841   12.328061    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.820241    5.706022   12.308099    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.396005    8.185057   12.290879    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.950443    5.701133   12.300077    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.367854    6.543453   14.648250    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.815437    9.019322   14.668424    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225395    6.564312   14.629075    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.628073    9.003177   14.632447    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.371989   -0.014505   16.963218    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.657035    7.395392   16.933744    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.562228    0.024693   16.947679    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.815968    7.394778   17.078263    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380528    0.008156    9.987892    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792048    2.481887    9.980967    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.891134    0.019302    9.967176    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.258506    2.464779   10.006951    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702010    3.296605   12.313769    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.285641    0.859036   12.331237    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.216004    3.295308   12.294200    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.792263    0.834544   12.297884    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.221852    1.624694   14.640360    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.634892    4.096668   14.640192    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701844    1.639114   14.656559    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.130799    4.090639   14.628625    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.536216    4.905090   16.946276    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131438    2.441149   16.935753    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.718427    4.921653   17.062262    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.274584    2.434492   16.969442    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.220001    4.912152   10.008675    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.623756    7.351071   10.001902    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.674174    4.917828   10.018751    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.109935    7.364957    9.882682    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.530989    8.169364   12.319858    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.103744    5.712875   12.329337    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.030344    8.175053   12.324284    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634153    5.735456   12.307609    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.058555    6.560885   14.621447    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464383    8.997589   14.658588    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.515816    6.537905   14.645668    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955516    9.036543   14.660641    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.697185    0.026892   16.949301    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.920408    7.392266   16.957786    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.855403    0.000045   16.952813    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128036    7.385590   16.943931    ( 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 17:10:32  -186.332426  -2.42
iter:   2 17:13:10  -186.088319  -2.51  -2.27
iter:   3 17:15:45  -186.486962c -3.03  -2.45
iter:   4 17:18:19  -185.337046  -3.59  -2.27
iter:   5 17:20:56  -185.325463  -4.49  -2.99
iter:   6 17:23:31  -185.318344c -4.38  -3.11
iter:   7 17:26:07  -185.314782c -4.89  -3.25
iter:   8 17:28:43  -185.313726c -5.07  -3.38
iter:   9 17:31:18  -185.313652c -5.58  -3.47
iter:  10 17:33:53  -185.319522c -5.34  -3.53
iter:  11 17:36:28  -185.313478c -5.43  -3.33
iter:  12 17:39:02  -185.312932c -5.78  -3.65
iter:  13 17:41:35  -185.312635c -6.10  -3.86
iter:  14 17:44:10  -185.312482c -6.57  -3.89
iter:  15 17:46:46  -185.312436c -6.70  -3.98
iter:  16 17:49:22  -185.312624c -6.39  -4.04c
iter:  17 17:51:58  -185.312207c -6.57  -3.88
iter:  18 17:54:33  -185.312120c -6.72  -4.14c
iter:  19 17:57:03  -185.312102c -7.21  -4.29c
iter:  20 17:59:29  -185.312049c -7.14  -4.34c
iter:  21 18:02:02  -185.312070c -7.20  -4.41c
iter:  22 18:04:32  -185.312088c -7.35  -4.50c
iter:  23 18:07:02  -185.312075c -7.57c -4.42c

Converged after 23 iterations.

Dipole moment: (-35.319072, -3.150207, 0.004683) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -335.380557
Potential:      +58.830064
External:        +0.000000
XC:             +97.570868
Entropy (-ST):   -3.577219
Local:           -4.543840
--------------------------
Free energy:   -187.100684
Extrapolated:  -185.312075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46792    1.43816
  0   478     -0.45805    1.39740
  0   479     -0.44497    1.34095
  0   480     -0.43462    1.29442

  1   477     -0.41103    1.18337
  1   478     -0.40103    1.13466
  1   479     -0.37527    1.00665
  1   480     -0.36737    0.96720


Fermi level: -0.37393

No gap

Forces in eV/Ang:
  0 Pd    0.01668   -0.01396   -0.01509
  1 Au   -0.00536    0.01210   -0.08298
  2 Au    0.01474   -0.00140   -0.05761
  3 Pd   -0.02057   -0.02620   -0.02135
  4 Pd   -0.02381   -0.00983    0.02575
  5 Pd    0.02026   -0.03075   -0.04481
  6 Pd   -0.00665    0.06062    0.01823
  7 Au   -0.04452   -0.06186   -0.00614
  8 Pd   -0.01941   -0.01028   -0.06750
  9 Pd   -0.01111    0.00271    0.01107
 10 Au   -0.03969    0.00431    0.01245
 11 Pd    0.01206    0.00893    0.07785
 12 Pd   -0.02050    0.01637    0.03430
 13 Pd   -0.02674    0.02323    0.01919
 14 Au    0.01752   -0.00131    0.05184
 15 Pd    0.04709    0.01634    0.03221
 16 Pd   -0.02706    0.00034   -0.02627
 17 Pd    0.01500    0.03481   -0.00949
 18 Pd   -0.00612    0.00211   -0.00163
 19 Pd   -0.01795    0.03711   -0.01103
 20 Pd    0.00254    0.02463   -0.02230
 21 Pd   -0.03881    0.05375    0.05592
 22 Au   -0.02539   -0.00768    0.00482
 23 Pd    0.03795    0.01262    0.05995
 24 Au    0.00740   -0.00492    0.03313
 25 Pd   -0.01196    0.02586   -0.02924
 26 Pd   -0.02573    0.02555    0.02850
 27 Pd    0.00289   -0.02057   -0.05759
 28 Pd    0.01581    0.02792    0.03241
 29 Pd   -0.03368   -0.02665    0.01331
 30 Pd   -0.02415   -0.04237    0.03014
 31 Au    0.00625    0.00446    0.06110
 32 Pd   -0.01311   -0.00596   -0.01655
 33 Pd   -0.00073   -0.03093   -0.00012
 34 Pd   -0.01401   -0.00821    0.01680
 35 Pd    0.02453   -0.01280   -0.01913
 36 Pd    0.00353   -0.03417   -0.00992
 37 Pd    0.00878   -0.05612   -0.02228
 38 Pd    0.01564   -0.01329    0.06903
 39 Au    0.01839    0.01121   -0.04541
 40 Pd    0.03075    0.03678    0.00974
 41 Au   -0.05445   -0.03953   -0.01355
 42 Pd    0.02148   -0.04876   -0.07967
 43 Pd    0.03150    0.02299   -0.01683
 44 Pd    0.00780    0.00812    0.03317
 45 Pd   -0.01672    0.01489    0.04281
 46 Au   -0.01497   -0.00292    0.06918
 47 Pd   -0.00227    0.01882    0.01871
 48 Pd    0.00068   -0.00142   -0.03675
 49 Pd    0.01754    0.03683   -0.01942
 50 Pd    0.03855   -0.01068   -0.04643
 51 Au    0.00809    0.01086   -0.04953
 52 Au    0.04588    0.02658   -0.04988
 53 Pd    0.02866    0.01816   -0.02103
 54 Pd   -0.01046   -0.01869   -0.03432
 55 Pd   -0.03858    0.02663    0.07325
 56 Pd   -0.00274    0.01619    0.00852
 57 Pd    0.02839   -0.03259   -0.03474
 58 Pd    0.01377    0.02234   -0.04754
 59 Pd   -0.02299   -0.01392   -0.03131
 60 Pd    0.00571   -0.03391    0.02037
 61 Pd    0.02499   -0.00961    0.02671
 62 Pd    0.01343   -0.01330   -0.00837
 63 Pd    0.00564   -0.01780    0.01199

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.673436    0.005618    9.954024    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.112824    2.487744    9.849231    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.552908   -0.028516    9.853196    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.986942    2.474793   10.015174    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368097    3.294534   12.316757    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.949532    0.812232   12.311272    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539393    3.290988   12.308633    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.129339    0.840485   12.297908    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.529460    1.649698   14.638294    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.934925    4.089537   14.638040    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.362882    1.640648   14.665498    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.791125    4.088473   14.629213    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212677    4.907211   16.961630    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.820278    2.435123   16.968728    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.365563    4.875995   17.096973    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.936269    2.446032   16.986676    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.552999    4.917908   10.006035    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.977133    7.357736    9.950054    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.385027    4.920544   10.007047    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.806835    7.334996    9.979558    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.239893    8.176751   12.322617    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.817741    5.710668   12.314984    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.395440    8.184892   12.289339    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.954250    5.702956   12.305235    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.370172    6.541787   14.662602    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.814504    9.018768   14.671077    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.219519    6.567766   14.637051    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.628568    9.003037   14.626293    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.373231   -0.012488   16.969903    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.656997    7.393980   16.932510    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.563289    0.022993   16.952174    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.815655    7.395065   17.100842    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380695    0.007380    9.984847    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.791478    2.482184    9.976812    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.891905    0.018638    9.965965    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.258724    2.464700   10.004927    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705017    3.293140   12.309635    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.287568    0.855066   12.330042    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217327    3.295105   12.299840    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.793648    0.835294   12.292378    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.223213    1.627886   14.640691    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633321    4.094543   14.645947    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704178    1.636339   14.650214    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.129525    4.093044   14.630690    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.536875    4.904525   16.949974    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.129363    2.442459   16.939279    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.717378    4.921079   17.082540    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.274234    2.435937   16.974765    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.220689    4.911511   10.003300    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625054    7.352582    9.998765    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.675301    4.917406   10.015606    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.111212    7.366733    9.863558    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.533477    8.169924   12.308664    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.104760    5.716021   12.323715    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.032411    8.172118   12.316285    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.630343    5.737331   12.315928    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057993    6.558158   14.625051    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.465881    8.995402   14.654260    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.516487    6.538644   14.641165    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.954780    9.035137   14.656960    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.698012    0.025238   16.953433    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.921755    7.391859   16.961342    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.854454   -0.001052   16.954901    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128570    7.384245   16.946210    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:10:40  -185.781290  -2.84
iter:   2 18:13:09  -186.252626  -2.84  -2.47
iter:   3 18:15:36  -185.968955c -3.13  -2.36
iter:   4 18:18:08  -185.339445  -3.90  -2.41
iter:   5 18:20:38  -185.334300  -4.79  -3.16
iter:   6 18:23:05  -185.329914c -4.81  -3.28
iter:   7 18:25:34  -185.328024c -5.08  -3.41
iter:   8 18:28:03  -185.327237c -5.42  -3.55
iter:   9 18:30:32  -185.327008c -6.05  -3.64
iter:  10 18:33:01  -185.327105c -5.81  -3.73
iter:  11 18:35:30  -185.328146c -5.84  -3.78
iter:  12 18:38:00  -185.326635c -6.19  -3.64
iter:  13 18:40:30  -185.326359c -6.75  -4.06c
iter:  14 18:42:56  -185.326305c -6.91  -4.08c
iter:  15 18:45:16  -185.326244c -6.89  -4.16c
iter:  16 18:47:41  -185.326086c -7.04  -4.25c
iter:  17 18:50:13  -185.326111c -7.15  -4.30c
iter:  18 18:52:41  -185.326106c -7.29  -4.24c
iter:  19 18:55:11  -185.326070c -7.50c -4.39c

Converged after 19 iterations.

Dipole moment: (-35.430992, -3.210496, 0.004120) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -341.467543
Potential:      +63.957817
External:        +0.000000
XC:             +98.520307
Entropy (-ST):   -3.571317
Local:           -4.550994
--------------------------
Free energy:   -187.111729
Extrapolated:  -185.326070

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47159    1.44022
  0   478     -0.46217    1.40151
  0   479     -0.44814    1.34106
  0   480     -0.43986    1.30397

  1   477     -0.41320    1.17862
  1   478     -0.40399    1.13372
  1   479     -0.37812    1.00517
  1   480     -0.37018    0.96548


Fermi level: -0.37709

No gap

Forces in eV/Ang:
  0 Pd    0.00795   -0.01793   -0.01990
  1 Au    0.00250    0.01418   -0.01033
  2 Au    0.02699    0.00454   -0.01005
  3 Pd   -0.02486   -0.00655   -0.01454
  4 Pd   -0.00943    0.00378    0.01256
  5 Pd    0.01937   -0.00470   -0.02693
  6 Pd    0.00327    0.03887    0.02100
  7 Au   -0.00516   -0.01784    0.01677
  8 Pd   -0.02546   -0.01435   -0.03181
  9 Pd   -0.02119   -0.00194    0.00829
 10 Au   -0.00940   -0.01867   -0.01849
 11 Pd    0.00343   -0.00309    0.04075
 12 Pd   -0.00587    0.01523    0.04533
 13 Pd   -0.01942    0.01774    0.01027
 14 Au   -0.00162    0.00718    0.00798
 15 Pd    0.01319    0.00724   -0.01044
 16 Pd   -0.00109   -0.00221   -0.00512
 17 Pd    0.01470    0.01071    0.00352
 18 Pd   -0.01599   -0.01340    0.03409
 19 Pd   -0.01228    0.03108    0.00991
 20 Pd    0.00946   -0.00646   -0.01196
 21 Pd   -0.02311    0.01839    0.02954
 22 Au   -0.01414   -0.03676    0.02934
 23 Pd    0.03183   -0.00605    0.03709
 24 Au   -0.00712    0.01426    0.00214
 25 Pd   -0.00422    0.03252   -0.02715
 26 Pd    0.00387    0.03241    0.00750
 27 Pd    0.00707   -0.02611   -0.02606
 28 Pd    0.01212    0.00263   -0.00957
 29 Pd   -0.03228   -0.00921    0.00768
 30 Pd   -0.02867   -0.02925   -0.01750
 31 Au    0.01165    0.01969    0.00516
 32 Pd   -0.02081   -0.00252   -0.02471
 33 Pd    0.00377   -0.01802    0.02854
 34 Pd   -0.01397    0.00834   -0.00507
 35 Pd    0.02072   -0.00777    0.00089
 36 Pd   -0.00816   -0.00429   -0.00408
 37 Pd   -0.00990   -0.02812   -0.02546
 38 Pd   -0.00161    0.01047    0.03535
 39 Au   -0.00044    0.02105    0.01281
 40 Pd    0.01260   -0.00392    0.01623
 41 Au   -0.01532   -0.01563   -0.02356
 42 Pd    0.02121   -0.04552   -0.04083
 43 Pd    0.02696    0.02235   -0.01425
 44 Pd    0.00272    0.01437    0.01021
 45 Pd    0.00031   -0.00322    0.00067
 46 Au   -0.00875   -0.00006   -0.00080
 47 Pd    0.00799   -0.00493   -0.00824
 48 Pd   -0.00280    0.00329    0.02653
 49 Pd    0.01400    0.01665    0.00396
 50 Pd    0.02553    0.00095   -0.01249
 51 Au    0.00284   -0.00273   -0.00359
 52 Au    0.01504    0.00634   -0.01285
 53 Pd    0.01164    0.01607   -0.00665
 54 Pd   -0.00807   -0.02545   -0.00698
 55 Pd   -0.02913    0.01147    0.02918
 56 Pd   -0.00005    0.02094   -0.00013
 57 Pd    0.01877   -0.01711   -0.02828
 58 Pd    0.00987    0.02947   -0.03128
 59 Pd   -0.02986   -0.00915   -0.00141
 60 Pd   -0.00328   -0.02007   -0.01484
 61 Pd    0.01102   -0.00501    0.01895
 62 Pd    0.02759   -0.01228   -0.03976
 63 Pd    0.00390   -0.01363   -0.01515

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.675052    0.004004    9.950334    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.113385    2.488922    9.842860    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.555177   -0.027719    9.847534    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983725    2.473664   10.013796    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.366757    3.294445   12.319402    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951106    0.810935   12.306255    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538450    3.295370   12.309280    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.129295    0.838058   12.294754    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526253    1.648021   14.633307    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.932952    4.089598   14.641195    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.361268    1.638100   14.663888    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.790418    4.088451   14.636692    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.211605    4.909463   16.967482    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.818093    2.436818   16.970904    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.365627    4.876947   17.102365    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.938091    2.446813   16.987467    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.552429    4.918144   10.005137    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.979070    7.359227    9.948767    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383563    4.919304   10.010914    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.805731    7.338398    9.979841    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.240329    8.177444   12.319460    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.814626    5.713653   12.319841    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.393901    8.180561   12.292649    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958736    5.703048   12.310376    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.370139    6.543205   14.667318    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.813659    9.021699   14.669042    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.218288    6.572256   14.640339    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.629644    9.000439   14.622350    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.374858   -0.011946   16.970141    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.653544    7.392673   16.932877    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.560450    0.019506   16.950885    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.816467    7.397128   17.106372    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378492    0.006796    9.981240    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.791825    2.480549    9.979095    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.890435    0.019345    9.964912    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.261087    2.463949   10.004704    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705064    3.291926   12.307843    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.286767    0.850992   12.326792    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217154    3.296415   12.304766    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.793682    0.837637   12.293474    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224324    1.627754   14.642474    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.632412    4.092896   14.645570    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.707085    1.630984   14.644630    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.131308    4.096195   14.630295    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.537308    4.906027   16.951795    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.128912    2.442393   16.939720    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.716035    4.920817   17.086453    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275312    2.435704   16.974931    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.220504    4.911754   10.005482    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626964    7.354515    9.998578    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.678259    4.917629   10.013867    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.112012    7.366891    9.859054    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.535107    8.170523   12.304073    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.106059    5.719077   12.321096    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.032874    8.168587   12.313164    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.626323    5.738701   12.320805    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057749    6.559107   14.626397    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.468101    8.993582   14.649655    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.517968    6.542213   14.636698    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.951464    9.033450   14.655856    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.697836    0.022634   16.952595    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.923560    7.391021   16.964188    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857303   -0.002625   16.950923    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128987    7.382315   16.944956    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:58:51  -185.425926  -3.30
iter:   2 19:01:18  -185.713456  -3.48  -2.83
iter:   3 19:03:45  -185.431534c -3.70  -2.52
iter:   4 19:06:12  -185.335665c -4.60  -2.81
iter:   5 19:08:38  -185.334531c -5.28  -3.48
iter:   6 19:11:00  -185.333372c -5.40  -3.58
iter:   7 19:13:26  -185.332965c -5.52  -3.70
iter:   8 19:15:58  -185.332821c -6.02  -3.84
iter:   9 19:18:29  -185.332704c -6.21  -3.93
iter:  10 19:21:02  -185.333477c -6.21  -3.98
iter:  11 19:23:32  -185.332594c -6.28  -3.78
iter:  12 19:26:02  -185.332459c -6.75  -4.21c
iter:  13 19:28:35  -185.332451c -7.20  -4.29c
iter:  14 19:31:06  -185.332436c -7.36  -4.34c
iter:  15 19:33:48  -185.332367c -7.33  -4.41c
iter:  16 19:36:27  -185.332420c -7.31  -4.47c
iter:  17 19:39:04  -185.332347c -7.54c -4.33c

Converged after 17 iterations.

Dipole moment: (-35.359608, -2.942410, 0.003214) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -341.944690
Potential:      +64.296787
External:        +0.000000
XC:             +98.652685
Entropy (-ST):   -3.568405
Local:           -4.552927
--------------------------
Free energy:   -187.116550
Extrapolated:  -185.332347

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47291    1.44137
  0   478     -0.46359    1.40310
  0   479     -0.44971    1.34341
  0   480     -0.44154    1.30686

  1   477     -0.41376    1.17632
  1   478     -0.40501    1.13365
  1   479     -0.37911    1.00495
  1   480     -0.37172    0.96800


Fermi level: -0.37812

No gap

Forces in eV/Ang:
  0 Pd    0.01030   -0.01417    0.00003
  1 Au   -0.00179   -0.00091    0.00903
  2 Au    0.00325    0.00489   -0.00405
  3 Pd   -0.01079    0.00555   -0.01177
  4 Pd   -0.00297    0.00437    0.00931
  5 Pd    0.00904    0.00380   -0.00932
  6 Pd    0.00478    0.01051    0.01719
  7 Au   -0.00463   -0.00701   -0.01269
  8 Pd    0.00786   -0.00076   -0.00129
  9 Pd   -0.00552   -0.00817    0.00986
 10 Au   -0.01039   -0.00666    0.00661
 11 Pd    0.00340    0.00320    0.02214
 12 Pd    0.00239    0.00220    0.02897
 13 Pd   -0.01147    0.00328    0.00335
 14 Au   -0.00149    0.01082    0.00179
 15 Pd   -0.00369   -0.01086   -0.02667
 16 Pd    0.01215    0.00619   -0.00009
 17 Pd    0.00736   -0.00114    0.00919
 18 Pd   -0.00277   -0.01025    0.03075
 19 Pd   -0.00335    0.01549    0.01213
 20 Pd    0.00037   -0.00874   -0.00233
 21 Pd    0.00417   -0.01022    0.01904
 22 Au    0.00175    0.00711    0.00131
 23 Pd   -0.00271   -0.01342    0.00809
 24 Au    0.00398    0.00027    0.02048
 25 Pd    0.00130    0.00527   -0.02674
 26 Pd    0.00225    0.00060    0.00296
 27 Pd    0.00784   -0.00894   -0.00469
 28 Pd    0.00412   -0.00683   -0.02673
 29 Pd   -0.00901    0.00651    0.01481
 30 Pd   -0.00256    0.00187   -0.02335
 31 Au   -0.00197    0.00570   -0.00141
 32 Pd    0.00433    0.00100   -0.01290
 33 Pd    0.00568   -0.00297    0.03363
 34 Pd   -0.01369    0.00945   -0.00433
 35 Pd    0.00978    0.00084    0.00726
 36 Pd   -0.00997    0.00712    0.00600
 37 Pd   -0.00432   -0.00846   -0.02269
 38 Pd   -0.00438    0.00508    0.00936
 39 Au   -0.00001   -0.00403   -0.00747
 40 Pd    0.00940    0.00024    0.01498
 41 Au   -0.00388   -0.00450    0.00585
 42 Pd   -0.00927   -0.00275   -0.01321
 43 Pd    0.00449    0.01072   -0.01037
 44 Pd   -0.00684    0.00938    0.00672
 45 Pd    0.00660   -0.00522   -0.01448
 46 Au   -0.00312   -0.00604   -0.02032
 47 Pd    0.00930   -0.00445   -0.01966
 48 Pd   -0.00481    0.00517    0.04251
 49 Pd    0.00224   -0.00651    0.00017
 50 Pd    0.00188    0.00546    0.00261
 51 Au    0.00773    0.00166    0.00116
 52 Au   -0.00277    0.00901   -0.02180
 53 Pd   -0.00417   -0.00048    0.00638
 54 Pd    0.00112   -0.00107   -0.00145
 55 Pd   -0.00464   -0.00254   -0.00461
 56 Pd    0.00024    0.00720   -0.00370
 57 Pd   -0.00486   -0.00650   -0.00534
 58 Pd    0.00271    0.00770   -0.00116
 59 Pd   -0.01200   -0.00188    0.00178
 60 Pd   -0.00531   -0.00282   -0.01026
 61 Pd    0.00440   -0.00600    0.01945
 62 Pd    0.00757   -0.00165   -0.02507
 63 Pd   -0.00188   -0.00277   -0.01700

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    56.768    56.767   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    268.707   268.707   1.1% |
Hamiltonian:                                33.870     0.144   0.0% |
 Atomic:                                     5.745     3.973   0.0% |
  XC Correction:                             1.772     1.772   0.0% |
 Calculate atomic Hamiltonians:             20.967    20.967   0.1% |
 Communicate:                                0.015     0.015   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.091     0.091   0.0% |
 XC 3D grid:                                 6.905     6.905   0.0% |
LCAO initialization:                       254.308     0.381   0.0% |
 LCAO eigensolver:                          11.589     0.004   0.0% |
  Calculate projections:                     0.182     0.182   0.0% |
  DenseAtomicCorrection:                     0.149     0.149   0.0% |
  Distribute overlap matrix:                 0.024     0.024   0.0% |
  Orbital Layouts:                           2.629     2.629   0.0% |
  Potential matrix:                          8.478     8.478   0.0% |
  Sum over cells:                            0.123     0.123   0.0% |
 LCAO to grid:                             240.060   240.060   1.0% |
 Set positions (LCAO WFS):                   2.278     0.523   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.290     1.290   0.0% |
  ST tci:                                    0.376     0.376   0.0% |
  mktci:                                     0.086     0.086   0.0% |
PWDescriptor:                                0.877     0.877   0.0% |
Redistribute:                                0.052     0.052   0.0% |
SCF-cycle:                               22763.737   454.972   1.9% ||
 Davidson:                               19836.683  3651.188  15.6% |-----|
  Apply H:                                1763.677  1735.447   7.4% |--|
   HMM T:                                   28.229    28.229   0.1% |
  Subspace diag:                          3176.486     0.043   0.0% |
   calc_h_matrix:                         2277.946   533.489   2.3% ||
    Apply H:                              1744.457  1716.157   7.3% |--|
     HMM T:                                 28.300    28.300   0.1% |
   diagonalize:                            114.337   114.337   0.5% |
   rotate_psi:                             784.160   784.160   3.3% ||
  calc. matrices:                         7035.958  3533.166  15.1% |-----|
   Apply H:                               3502.792  3446.167  14.7% |-----|
    HMM T:                                  56.626    56.626   0.2% |
  diagonalize:                            2719.090  2719.090  11.6% |----|
  rotate_psi:                             1490.284  1490.284   6.3% |--|
 Density:                                 1608.121     0.009   0.0% |
  Atomic density matrices:                   2.957     2.957   0.0% |
  Mix:                                     613.567   613.567   2.6% ||
  Multipole moments:                         0.166     0.166   0.0% |
  Pseudo density:                          991.423   991.414   4.2% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              798.310     3.165   0.0% |
  Atomic:                                  133.344    90.074   0.4% |
   XC Correction:                           43.269    43.269   0.2% |
  Calculate atomic Hamiltonians:           502.928   502.928   2.1% ||
  Communicate:                               0.161     0.161   0.0% |
  Poisson:                                   1.873     1.873   0.0% |
  XC 3D grid:                              156.839   156.839   0.7% |
 Orthonormalize:                            65.650     0.003   0.0% |
  calc_s_matrix:                            11.184    11.184   0.0% |
  inverse-cholesky:                          2.397     2.397   0.0% |
  projections:                              36.508    36.508   0.2% |
  rotate_psi_s:                             15.558    15.558   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      94.752    94.752   0.4% |
-------------------------------------------------------------------
Total:                                             23473.072 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 19:39:48 2023
