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

User:   lacmarco@node430.cluster
Date:   Mon Mar 27 17:41:09 2023
Arch:   x86_64
Pid:    33900
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: 254.18 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     Au     Au     Pd               
                 Pd     Pd    PPd    PPd    Au     Pd       
                                                            
            Pd     Pd    PPd    PAu    Pd     Au            
       Pd     Pd    AAu    APd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    APd    PPd    Pd                
                                                            
                Pd    PPd    PPd    PAu    Pd               
           Pd    PAu    PPd    PPd    Pd                    
                                                            
            Au     Pd     Pd     Pd                         
       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 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 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 Au     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 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au     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 Au     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 Au    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 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Au    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 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:49:11  -240.023842
iter:   2 17:52:14  -223.674426  -1.33  -1.20
iter:   3 17:55:22  -235.850659  -1.25  -1.26
iter:   4 17:58:27  -213.551994  -1.02  -1.26
iter:   5 18:01:27  -202.082286  -0.84  -1.42
iter:   6 18:04:30  -192.924342  -1.90  -1.73
iter:   7 18:07:32  -188.159123  -2.00  -1.80
iter:   8 18:10:37  -186.959106  -2.45  -1.85
iter:   9 18:13:43  -185.860996  -2.04  -1.93
iter:  10 18:16:46  -187.388656  -2.63  -2.10
iter:  11 18:19:53  -185.861150  -2.91  -2.05
iter:  12 18:22:56  -185.612560  -3.30  -2.19
iter:  13 18:26:01  -185.480169c -3.21  -2.26
iter:  14 18:29:06  -185.318055c -3.19  -2.41
iter:  15 18:32:10  -185.211116c -3.53  -2.50
iter:  16 18:35:13  -185.256077c -3.94  -2.66
iter:  17 18:38:22  -185.210510c -4.03  -2.67
iter:  18 18:41:29  -185.160866c -4.02  -2.72
iter:  19 18:44:39  -185.141891c -3.93  -2.92
iter:  20 18:47:43  -185.138280c -4.80  -3.12
iter:  21 18:50:47  -185.135254c -5.05  -3.19
iter:  22 18:53:53  -185.140421c -4.90  -3.24
iter:  23 18:56:59  -185.142260c -5.05  -3.23
iter:  24 19:00:03  -185.133880c -5.16  -3.17
iter:  25 19:03:09  -185.133790c -5.59  -3.40
iter:  26 19:06:15  -185.134621c -5.31  -3.48
iter:  27 19:09:21  -185.133447c -5.85  -3.58
iter:  28 19:12:26  -185.133869c -5.95  -3.64
iter:  29 19:15:30  -185.134907c -5.74  -3.71
iter:  30 19:18:38  -185.133879c -6.08  -3.54
iter:  31 19:21:49  -185.133799c -6.51  -3.76
iter:  32 19:24:56  -185.133755c -6.37  -3.87
iter:  33 19:28:04  -185.133390c -6.40  -3.99
iter:  34 19:31:09  -185.133507c -6.76  -4.00c
iter:  35 19:34:18  -185.133279c -6.86  -4.15c
iter:  36 19:37:25  -185.133576c -6.86  -4.13c
iter:  37 19:40:31  -185.133244c -7.07  -4.08c
iter:  38 19:43:37  -185.133115c -7.33  -4.31c
iter:  39 19:46:44  -185.133000c -7.61c -4.41c

Converged after 39 iterations.

Dipole moment: (-29.262172, 0.028479, -0.006526) |e|*Ang

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

Kinetic:       -308.771482
Potential:      +36.868740
External:        +0.000000
XC:             +93.019041
Entropy (-ST):   -3.553678
Local:           -4.472460
--------------------------
Free energy:   -186.909839
Extrapolated:  -185.133000

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45167    1.44208
  0   478     -0.43725    1.38226
  0   479     -0.42869    1.34516
  0   480     -0.40892    1.25532

  1   477     -0.38867    1.15850
  1   478     -0.37921    1.11203
  1   479     -0.35765    1.00471
  1   480     -0.34487    0.94087


Fermi level: -0.35671

No gap

Forces in eV/Ang:
  0 Pd   -0.16248   -0.16410   -0.09491
  1 Pd    0.05642    0.21462   -0.09291
  2 Au    0.12741   -0.06733   -0.58974
  3 Pd    0.11401    0.11889    0.02937
  4 Pd   -0.02245   -0.20639   -0.08075
  5 Pd    0.29300    0.12523    0.03487
  6 Pd    0.00017   -0.05726   -0.25124
  7 Au   -0.15221    0.06798    0.20457
  8 Pd   -0.02167    0.02257   -0.06765
  9 Au    0.20756   -0.14533    0.16086
 10 Pd    0.06897   -0.06544   -0.21412
 11 Pd    0.11814    0.13778   -0.06483
 12 Pd    0.11186   -0.01190   -0.04588
 13 Au    0.00983   -0.01423    0.43144
 14 Pd    0.00590   -0.05062    0.09922
 15 Pd   -0.03933    0.02086    0.10233
 16 Pd   -0.07103   -0.07216   -0.02727
 17 Pd    0.00949    0.11141   -0.01809
 18 Pd    0.06689   -0.04150   -0.04692
 19 Pd   -0.06288   -0.14517    0.04869
 20 Pd    0.00777   -0.31913    0.05850
 21 Pd    0.10948    0.16872    0.02114
 22 Pd   -0.03690   -0.00332    0.05924
 23 Au    0.02112    0.13359   -0.21773
 24 Pd    0.17283    0.05755   -0.22316
 25 Pd   -0.26580   -0.00851   -0.26035
 26 Pd   -0.15327   -0.22875   -0.21835
 27 Au    0.08183    0.11400   -0.23742
 28 Pd    0.14987   -0.04543    0.08878
 29 Pd    0.10407   -0.16432    0.19826
 30 Au   -0.01864    0.25308    0.63055
 31 Au    0.09652   -0.19571    0.48263
 32 Pd    0.15625    0.02649    0.07964
 33 Pd   -0.22990   -0.06296   -0.06519
 34 Pd   -0.06222   -0.14023    0.06185
 35 Au    0.10212   -0.07255   -0.63022
 36 Pd    0.12692    0.14820    0.06203
 37 Pd   -0.08143   -0.28865    0.21204
 38 Au   -0.15741    0.09691    0.23213
 39 Pd   -0.09280   -0.15757    0.07894
 40 Pd    0.11200   -0.14906   -0.07953
 41 Pd   -0.14806   -0.09020    0.07220
 42 Pd   -0.16060   -0.10722    0.08111
 43 Au   -0.14602   -0.19195    0.04242
 44 Pd   -0.05069   -0.03065    0.19214
 45 Pd   -0.09520    0.00427    0.05005
 46 Pd   -0.07738   -0.03748    0.16084
 47 Pd    0.10612   -0.00403   -0.09472
 48 Pd   -0.09140    0.21862   -0.06247
 49 Pd    0.08315   -0.12864    0.09909
 50 Pd    0.09642    0.13261    0.07716
 51 Pd   -0.01724    0.02402    0.09591
 52 Pd   -0.07107    0.17749    0.05532
 53 Pd   -0.11996    0.05352   -0.29170
 54 Pd    0.10054    0.03090   -0.23538
 55 Pd   -0.00935    0.12311   -0.11565
 56 Au   -0.00562   -0.00937   -0.00482
 57 Pd    0.25276    0.14512   -0.12959
 58 Pd   -0.00752    0.29071   -0.05390
 59 Pd   -0.04664    0.14701   -0.19804
 60 Pd   -0.13225    0.25762   -0.04309
 61 Au   -0.21624    0.01624    0.46001
 62 Pd   -0.01547   -0.03071   -0.07511
 63 Pd   -0.04051    0.06822    0.08822

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686024   -0.016410    9.990509    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126679    2.478834    9.990709    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.552541   -0.006733    9.941026    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969966    2.469261   10.002937    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375085    3.255857   12.308757    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.987865    0.831647   12.320319    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539817    3.270770   12.291709    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.105815    0.825922   12.337289    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537634    1.640505   14.626900    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.979321    4.081087   14.649751    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384226    1.631704   14.612253    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.807908    4.109398   14.627182    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.226044    4.913554   16.945910    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.797077    2.455949   16.993642    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377919    4.909682   16.960420    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954632    2.459458   16.960731    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.532698    4.907528    9.997273    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959514    7.383257    9.998191    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.384019    4.910594    9.995308    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.789806    7.357600   10.004869    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215635    8.159327   12.322682    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.807042    5.750740   12.318947    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373639    8.190909   12.322756    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.960677    5.747227   12.295059    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.394612    6.558747   14.611349    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.769514    9.009513   14.607631    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.199531    6.530118   14.611830    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.641805    9.021765   14.609923    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.392317   -0.004543   16.959376    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.644030    7.355684   16.970324    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.537937    0.025308   17.013553    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.805746    7.352545   16.998760    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.392954    0.002649   10.007964    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.773104    2.451076    9.993481    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.858521   -0.014023   10.006185    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.293720    2.450117    9.936978    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.714963    3.291316   12.323036    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.275364    0.790259   12.338036    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.199117    3.286187   12.340045    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786814    0.803367   12.324726    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.226058    1.623342   14.625712    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.618817    4.086601   14.640885    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.686212    1.627526   14.641776    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.106434    4.076425   14.637908    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.534732    4.911679   16.969711    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.111516    2.457799   16.955503    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694534    4.910996   16.966582    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.294120    2.456969   16.941026    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.205718    4.936606    9.993753    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641938    7.359252   10.009909    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.711914    4.928005   10.007716    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.119312    7.374518   10.009591    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.532693    8.208989   12.322364    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.109040    5.739220   12.287663    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062441    8.194330   12.293294    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632688    5.746179   12.305268    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.051825    6.552055   14.633183    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.496427    9.024876   14.620706    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539049    6.582063   14.628275    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953901    9.025065   14.613862    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.689047    0.025762   16.946188    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.936941    7.373740   16.996499    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863196   -0.003071   16.942987    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.116985    7.378938   16.959320    ( 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 19:51:24  -192.755978  -1.66
iter:   2 19:54:36  -217.465708  -1.46  -1.89
iter:   3 19:57:47  -187.686649  -2.01  -1.62
iter:   4 20:00:59  -185.786159  -2.61  -2.20
iter:   5 20:04:07  -185.536133  -3.20  -2.49
iter:   6 20:07:11  -185.459408c -3.40  -2.62
iter:   7 20:10:18  -185.425454c -3.94  -2.72
iter:   8 20:13:28  -185.413109c -3.69  -2.81
iter:   9 20:16:39  -185.399127c -4.25  -2.88
iter:  10 20:19:49  -185.385496c -4.55  -2.98
iter:  11 20:22:55  -185.381407c -4.98  -3.11
iter:  12 20:26:02  -185.378947c -5.16  -3.18
iter:  13 20:29:12  -185.377868c -4.98  -3.26
iter:  14 20:32:23  -185.378581c -5.28  -3.34
iter:  15 20:35:34  -185.379478c -5.21  -3.38
iter:  16 20:38:48  -185.376274c -5.61  -3.31
iter:  17 20:41:55  -185.375823c -5.93  -3.51
iter:  18 20:45:07  -185.375516c -5.79  -3.55
iter:  19 20:48:18  -185.374998c -5.67  -3.60
iter:  20 20:51:32  -185.375123c -5.91  -3.75
iter:  21 20:54:51  -185.374886c -6.17  -3.82
iter:  22 20:58:04  -185.374944c -6.24  -3.78
iter:  23 21:01:20  -185.374866c -6.32  -3.95
iter:  24 21:04:24  -185.374789c -6.68  -4.05c
iter:  25 21:07:35  -185.374886c -6.81  -4.11c
iter:  26 21:10:42  -185.375003c -7.09  -4.18c
iter:  27 21:13:52  -185.374919c -7.09  -4.21c
iter:  28 21:17:04  -185.375107c -7.12  -4.16c
iter:  29 21:20:15  -185.375147c -7.22  -4.27c
iter:  30 21:23:28  -185.375109c -7.44c -4.41c

Converged after 30 iterations.

Dipole moment: (-31.002512, -0.218485, -0.013558) |e|*Ang

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

Kinetic:       -323.513290
Potential:      +49.324221
External:        +0.000000
XC:             +95.056912
Entropy (-ST):   -3.555013
Local:           -4.465446
--------------------------
Free energy:   -187.152615
Extrapolated:  -185.375109

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45718    1.44276
  0   478     -0.44492    1.39217
  0   479     -0.43667    1.35673
  0   480     -0.41485    1.25806

  1   477     -0.39310    1.15405
  1   478     -0.38516    1.11509
  1   479     -0.36506    1.01509
  1   480     -0.35007    0.94020


Fermi level: -0.36204

No gap

Forces in eV/Ang:
  0 Pd   -0.01159   -0.05198    0.01311
  1 Pd    0.02062    0.00938   -0.04324
  2 Au    0.01326   -0.00569   -0.15189
  3 Pd    0.02531    0.02351   -0.03740
  4 Pd   -0.01022    0.03466   -0.02013
  5 Pd   -0.06217   -0.03051   -0.15760
  6 Pd    0.04626    0.03866   -0.03715
  7 Au    0.07900   -0.03338   -0.21580
  8 Pd   -0.00628   -0.05481    0.05588
  9 Au   -0.01150    0.07381   -0.02635
 10 Pd    0.15113    0.02224    0.07601
 11 Pd   -0.01967   -0.04492    0.10205
 12 Pd    0.05490   -0.03727   -0.01862
 13 Au    0.01711   -0.00307    0.14351
 14 Pd    0.01465    0.01616    0.03984
 15 Pd    0.00216   -0.02191    0.05365
 16 Pd    0.00756    0.00397   -0.07359
 17 Pd   -0.02161    0.04498   -0.02075
 18 Pd    0.03638   -0.02034   -0.01223
 19 Pd   -0.03818   -0.01803    0.03242
 20 Pd    0.01058    0.06279   -0.09975
 21 Pd   -0.03854   -0.00835   -0.07915
 22 Pd   -0.02198    0.00947   -0.07496
 23 Au   -0.03507   -0.04158   -0.01768
 24 Pd   -0.03013    0.05401    0.08765
 25 Pd    0.00957   -0.06106    0.15622
 26 Pd    0.00326    0.01943    0.05194
 27 Au   -0.08209   -0.02592    0.11332
 28 Pd    0.03270   -0.03669   -0.02851
 29 Pd    0.01080    0.00415    0.01110
 30 Au   -0.00036   -0.01924    0.21473
 31 Au    0.01833    0.03454    0.16869
 32 Pd    0.05833    0.01722    0.00730
 33 Pd    0.00414   -0.02832    0.00982
 34 Pd   -0.03024   -0.01830    0.05586
 35 Au   -0.03879    0.00031   -0.15964
 36 Pd   -0.12300    0.01261   -0.07474
 37 Pd   -0.06162    0.06520   -0.11513
 38 Au    0.07826   -0.07277   -0.19724
 39 Pd    0.04947   -0.00492   -0.02052
 40 Pd   -0.04721    0.01184    0.07254
 41 Pd   -0.01604   -0.02623    0.03084
 42 Pd   -0.07899   -0.00911    0.03418
 43 Au    0.05504    0.03630    0.01743
 44 Pd   -0.06236   -0.00580    0.03556
 45 Pd   -0.03911    0.02840    0.04586
 46 Pd   -0.01789   -0.01354    0.08406
 47 Pd   -0.00307    0.00886   -0.03440
 48 Pd   -0.02228    0.00360    0.00189
 49 Pd    0.03173   -0.02246    0.01667
 50 Pd   -0.00914    0.02514   -0.00148
 51 Pd    0.04283    0.02239    0.00189
 52 Pd   -0.03344    0.00152   -0.02346
 53 Pd    0.01289    0.03416   -0.01484
 54 Pd    0.02894   -0.00470   -0.06416
 55 Pd    0.03648   -0.02353   -0.02737
 56 Au   -0.00787    0.01254   -0.00743
 57 Pd    0.02926    0.02662   -0.01654
 58 Pd    0.05689    0.00887   -0.01135
 59 Pd    0.02020   -0.07867    0.07810
 60 Pd   -0.04089    0.01007   -0.05127
 61 Au    0.01319    0.01441    0.15897
 62 Pd   -0.00194    0.01234   -0.05543
 63 Pd   -0.05536    0.02026    0.02268

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682476   -0.024255    9.990540    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129667    2.482892    9.984807    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.555765   -0.008297    9.916527    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.974273    2.473447    9.999400    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373682    3.256576   12.305474    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.985473    0.830208   12.304140    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544715    3.274043   12.284188    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.112000    0.823361   12.317376    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.536660    1.635028   14.631847    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.981070    4.086821   14.649261    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.401203    1.633122   14.617238    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.807515    4.106613   14.637054    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.233451    4.909440   16.943283    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.799028    2.455421   17.014992    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379554    4.910668   16.966053    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954299    2.457438   16.967870    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.532483    4.906918    9.989096    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.957363    7.389608    9.995737    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.388824    4.907848    9.993344    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.784868    7.353617   10.008994    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.216866    8.161412   12.312962    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804528    5.752267   12.310873    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370787    8.191864   12.315670    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.957267    5.744735   12.290078    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.393894    6.565284   14.617436    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.766729    9.002930   14.620442    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.197687    6.528906   14.614206    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.634288    9.020650   14.618522    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.397919   -0.009075   16.957627    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.646659    7.353775   16.974331    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.537632    0.026888   17.045284    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.809065    7.353404   17.023506    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.401359    0.004850   10.009874    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.770257    2.447179    9.993589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.854432   -0.017963   10.012979    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.291073    2.449113    9.911081    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.703760    3.294769   12.316014    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.267680    0.793034   12.328883    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.205150    3.279871   12.322490    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790723    0.800596   12.323682    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.222663    1.622465   14.632252    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.615004    4.082536   14.645179    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.675559    1.625030   14.646552    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.110172    4.077523   14.640358    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.527409    4.910628   16.976220    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.106018    2.460866   16.961071    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.691535    4.909027   16.977774    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.295311    2.457849   16.936032    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.202055    4.940111    9.993061    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.646483    7.355038   10.013089    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.712325    4.932560   10.008662    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.123598    7.377230   10.011161    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528139    8.211686   12.320672    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.108691    5.743599   12.281925    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.066939    8.194274   12.283142    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636415    5.745449   12.300720    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.050912    6.553249   14.632328    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.503134    9.029766   14.617104    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.544961    6.587155   14.626305    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955372    9.018841   14.619297    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.682831    0.030509   16.940147    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.935248    7.375498   17.019893    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862770   -0.002204   16.936048    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.110549    7.382056   16.962980    ( 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 21:28:11  -187.394920  -2.40
iter:   2 21:31:28  -196.634904  -2.02  -2.17
iter:   3 21:34:50  -186.046427  -2.46  -1.84
iter:   4 21:38:04  -185.490820  -3.26  -2.51
iter:   5 21:41:18  -185.447003  -3.85  -2.88
iter:   6 21:44:28  -185.434398c -4.41  -3.00
iter:   7 21:47:38  -185.427664c -4.86  -3.13
iter:   8 21:50:48  -185.423926c -4.70  -3.25
iter:   9 21:53:59  -185.421240c -4.98  -3.37
iter:  10 21:57:10  -185.421706c -5.65  -3.55
iter:  11 22:00:24  -185.421046c -5.76  -3.57
iter:  12 22:03:38  -185.420575c -5.57  -3.70
iter:  13 22:06:50  -185.420771c -6.03  -3.85
iter:  14 22:10:03  -185.420673c -6.44  -3.98
iter:  15 22:13:11  -185.420316c -6.58  -4.01c
iter:  16 22:16:21  -185.420973c -6.22  -4.11c
iter:  17 22:19:24  -185.420169c -6.56  -3.93
iter:  18 22:22:29  -185.420064c -7.02  -4.21c
iter:  19 22:25:38  -185.420065c -7.17  -4.39c
iter:  20 22:28:47  -185.420055c -7.23  -4.46c
iter:  21 22:31:56  -185.420013c -7.57c -4.56c

Converged after 21 iterations.

Dipole moment: (-30.663990, 0.029821, -0.017423) |e|*Ang

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

Kinetic:       -327.459355
Potential:      +52.499313
External:        +0.000000
XC:             +95.852206
Entropy (-ST):   -3.555553
Local:           -4.534400
--------------------------
Free energy:   -187.197789
Extrapolated:  -185.420013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46281    1.44741
  0   478     -0.44844    1.38817
  0   479     -0.44215    1.36111
  0   480     -0.41791    1.25147

  1   477     -0.39797    1.15598
  1   478     -0.38968    1.11529
  1   479     -0.36854    1.01015
  1   480     -0.35341    0.93455


Fermi level: -0.36652

No gap

Forces in eV/Ang:
  0 Pd    0.01264    0.00825   -0.02552
  1 Pd   -0.00807   -0.01944   -0.04207
  2 Au    0.00480   -0.01053   -0.12026
  3 Pd   -0.00145   -0.00013   -0.06857
  4 Pd    0.03003    0.02845    0.03476
  5 Pd   -0.05019   -0.04402   -0.03528
  6 Pd   -0.02112    0.01219    0.03260
  7 Au    0.02207   -0.00835   -0.05719
  8 Pd   -0.00141   -0.04677    0.02560
  9 Au   -0.02590    0.01925    0.00359
 10 Pd    0.01091    0.01533    0.04970
 11 Pd   -0.00204   -0.03645    0.01083
 12 Pd    0.01173   -0.00582    0.02121
 13 Au    0.00290    0.00426    0.11383
 14 Pd   -0.00424    0.02350    0.02969
 15 Pd    0.00803   -0.00642    0.00737
 16 Pd    0.02235    0.02586   -0.07656
 17 Pd   -0.02362   -0.01240   -0.03629
 18 Pd    0.00148   -0.00434   -0.03521
 19 Pd   -0.01167    0.01992   -0.02584
 20 Pd    0.00981    0.07970   -0.03472
 21 Pd   -0.02458   -0.04812    0.02738
 22 Pd   -0.01129    0.01907    0.00524
 23 Au   -0.00936   -0.00122    0.00246
 24 Pd   -0.02338    0.01190    0.09386
 25 Pd    0.05601    0.00225    0.08631
 26 Pd   -0.00271    0.03786    0.04251
 27 Au   -0.04018    0.01234    0.04709
 28 Pd   -0.00898   -0.01378   -0.01926
 29 Pd   -0.01236    0.02115    0.00595
 30 Au    0.00036   -0.02712    0.12572
 31 Au    0.00510    0.02870    0.10397
 32 Pd    0.00397    0.00463   -0.04866
 33 Pd    0.03606   -0.01156   -0.02338
 34 Pd    0.00277    0.02201   -0.01661
 35 Au   -0.01220   -0.00211   -0.11399
 36 Pd   -0.03208   -0.04672   -0.04195
 37 Pd    0.02398    0.06617   -0.06665
 38 Au    0.01237   -0.02018   -0.07300
 39 Pd    0.00623    0.04886    0.00263
 40 Pd   -0.02817    0.05158    0.01129
 41 Pd    0.01838    0.01120   -0.04332
 42 Pd    0.02916   -0.00248   -0.10132
 43 Au    0.01632    0.02674   -0.03049
 44 Pd   -0.02120    0.01503    0.00041
 45 Pd   -0.00706    0.00644    0.03350
 46 Pd    0.00533    0.01048    0.03456
 47 Pd   -0.02614    0.00520    0.03308
 48 Pd    0.00641   -0.02744   -0.03158
 49 Pd    0.00659    0.01608   -0.03666
 50 Pd   -0.01580   -0.01431   -0.04181
 51 Pd    0.03870   -0.00199   -0.06245
 52 Pd    0.02720   -0.03962    0.00731
 53 Pd    0.03334   -0.01413    0.05395
 54 Pd   -0.03416    0.01269    0.05568
 55 Pd   -0.01155   -0.02113    0.03966
 56 Au    0.01399    0.00419   -0.00270
 57 Pd   -0.05666   -0.04415   -0.00864
 58 Pd    0.02178   -0.03012    0.03947
 59 Pd    0.02268   -0.05827    0.02796
 60 Pd    0.00325   -0.03261    0.01042
 61 Au    0.01454   -0.01430    0.09570
 62 Pd   -0.00181    0.00443    0.00124
 63 Pd   -0.01702   -0.00867   -0.00705

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.681414   -0.027985    9.986012    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.130307    2.483595    9.975069    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.558990   -0.011124    9.882571    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.976968    2.476320    9.987796    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377312    3.259503   12.308468    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.979222    0.823988   12.291633    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543862    3.276926   12.283537    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.116957    0.821464   12.301217    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535824    1.625705   14.637421    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.979680    4.091204   14.650839    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.411284    1.635543   14.625250    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.807963    4.100989   14.642751    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.239532    4.906564   16.944848    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.800446    2.455695   17.045272    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379732    4.914219   16.973875    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.955025    2.455707   16.973104    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.535141    4.909904    9.973693    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.952927    7.391607    9.989057    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.391813    4.905595    9.986825    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.780335    7.353571   10.007463    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.218958    8.171699   12.303737    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800572    5.747166   12.311345    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.367487    8.195115   12.313615    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.954454    5.744451   12.286398    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.391454    6.570554   14.632451    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.771649    9.000129   14.637176    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.195211    6.532155   14.619901    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.625461    9.022867   14.627648    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.400383   -0.013595   16.954653    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.646871    7.354726   16.978651    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.537396    0.025598   17.083746    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.812134    7.356519   17.054311    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.407103    0.006774   10.004166    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.772468    2.443146    9.989649    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.852445   -0.017640   10.014168    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.288835    2.447757    9.877084    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.694776    3.290609   12.306999    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.267017    0.801874   12.316393    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.208554    3.274696   12.305299    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.792735    0.805316   12.324212    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.217781    1.628541   14.636348    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.614786    4.081592   14.641316    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.673654    1.622649   14.634367    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.113183    4.080489   14.637306    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.520445    4.912127   16.980836    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.101652    2.463286   16.969039    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.690317    4.909370   16.989399    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.292823    2.458999   16.937869    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.200576    4.939399    9.987551    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.650240    7.354445   10.009908    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710932    4.933606   10.003501    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.131210    7.378389   10.003374    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.529495    8.208463   12.321407    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112532    5.743964   12.284958    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.064757    8.196378   12.284819    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636361    5.742943   12.303578    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.052520    6.554354   14.631490    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.499843    9.026635   14.613115    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.550893    6.587355   14.630823    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.959058    9.008446   14.624417    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.679369    0.029916   16.938538    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.934906    7.374321   17.048659    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862179   -0.001385   16.932403    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.104699    7.382762   16.964337    ( 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 22:36:31  -186.489739  -2.45
iter:   2 22:39:42  -186.117322  -2.52  -2.28
iter:   3 22:42:56  -186.397135c -3.12  -2.49
iter:   4 22:46:09  -185.475753  -3.66  -2.32
iter:   5 22:49:20  -185.464407  -4.50  -3.00
iter:   6 22:52:29  -185.455425c -4.40  -3.11
iter:   7 22:55:40  -185.452700c -4.94  -3.27
iter:   8 22:58:54  -185.451084c -5.04  -3.39
iter:   9 23:02:08  -185.450878c -5.63  -3.50
iter:  10 23:05:23  -185.451514c -5.46  -3.56
iter:  11 23:08:37  -185.452925c -5.51  -3.64
iter:  12 23:11:47  -185.450439c -5.79  -3.48
iter:  13 23:14:59  -185.450107c -6.31  -3.92
iter:  14 23:18:15  -185.449834c -6.54  -3.97
iter:  15 23:21:25  -185.449784c -6.63  -4.05c
iter:  16 23:24:29  -185.449600c -6.67  -4.13c
iter:  17 23:27:40  -185.449476c -6.78  -4.22c
iter:  18 23:30:47  -185.449568c -6.93  -4.16c
iter:  19 23:33:59  -185.449482c -7.27  -4.31c
iter:  20 23:37:11  -185.449419c -7.13  -4.43c
iter:  21 23:40:20  -185.449453c -7.39  -4.56c
iter:  22 23:43:32  -185.449465c -7.80c -4.64c

Converged after 22 iterations.

Dipole moment: (-30.061678, 0.451291, -0.019062) |e|*Ang

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

Kinetic:       -334.930223
Potential:      +58.689780
External:        +0.000000
XC:             +97.110488
Entropy (-ST):   -3.548773
Local:           -4.545124
--------------------------
Free energy:   -187.223852
Extrapolated:  -185.449465

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46665    1.44608
  0   478     -0.45246    1.38748
  0   479     -0.44586    1.35907
  0   480     -0.42077    1.24525

  1   477     -0.40134    1.15204
  1   478     -0.39236    1.10792
  1   479     -0.37091    1.00109
  1   480     -0.35641    0.92870


Fermi level: -0.37070

No gap

Forces in eV/Ang:
  0 Pd    0.01603    0.03095   -0.04793
  1 Pd   -0.00557   -0.01304   -0.03196
  2 Au   -0.00128    0.00491   -0.05912
  3 Pd   -0.01361   -0.00893   -0.02224
  4 Pd   -0.01365   -0.01182    0.01299
  5 Pd   -0.00207    0.01577    0.01158
  6 Pd   -0.01551   -0.02160   -0.00206
  7 Au    0.00757   -0.00764    0.01637
  8 Pd   -0.00673    0.00503    0.02084
  9 Au   -0.00631   -0.03209    0.02483
 10 Pd   -0.07111    0.00407    0.02402
 11 Pd    0.00875   -0.00014    0.00693
 12 Pd   -0.02522    0.01689    0.01896
 13 Au   -0.01653    0.01145    0.04384
 14 Pd   -0.00313    0.00423    0.01785
 15 Pd    0.00279    0.00258   -0.01654
 16 Pd    0.00737    0.00847   -0.02580
 17 Pd   -0.00230   -0.02676   -0.02078
 18 Pd   -0.01168    0.00282   -0.01428
 19 Pd    0.00549    0.01408   -0.01535
 20 Pd   -0.02191    0.01006    0.00130
 21 Pd    0.00049    0.00553    0.05446
 22 Pd    0.02204    0.00109    0.05014
 23 Au    0.03107    0.00584    0.00168
 24 Pd    0.01243   -0.02014    0.06233
 25 Pd    0.03405    0.02695    0.01323
 26 Pd   -0.02107    0.02171    0.02778
 27 Au    0.00135    0.01956    0.01081
 28 Pd   -0.02121    0.01690    0.00312
 29 Pd   -0.01734    0.01183    0.00641
 30 Au    0.00398    0.00520    0.04287
 31 Au   -0.00571   -0.00233    0.04301
 32 Pd   -0.02157   -0.01198   -0.03578
 33 Pd    0.01563    0.00444   -0.03709
 34 Pd    0.02071    0.02270   -0.03330
 35 Au    0.01694    0.00181   -0.06070
 36 Pd    0.03590   -0.03103   -0.05429
 37 Pd    0.03092    0.00186   -0.01329
 38 Au   -0.00834    0.02526    0.00661
 39 Pd   -0.02824    0.01095    0.01079
 40 Pd    0.01436    0.00974   -0.01103
 41 Pd    0.02686    0.01874   -0.03939
 42 Pd    0.04386   -0.00426   -0.06246
 43 Au   -0.02594   -0.03178    0.00089
 44 Pd    0.00761    0.01085   -0.00888
 45 Pd    0.00512   -0.01482   -0.02548
 46 Pd    0.01291    0.01138   -0.02689
 47 Pd   -0.00704   -0.00441    0.00564
 48 Pd    0.01849   -0.01050   -0.02417
 49 Pd    0.00610    0.01681   -0.02090
 50 Pd    0.00115   -0.01860   -0.01566
 51 Pd   -0.00238   -0.01530   -0.02067
 52 Pd    0.02042    0.00046    0.00787
 53 Pd    0.00181   -0.02150   -0.00878
 54 Pd   -0.01569    0.00524    0.02764
 55 Pd   -0.03318    0.01074    0.01363
 56 Au   -0.01168   -0.00691    0.02339
 57 Pd   -0.03348   -0.02481   -0.00708
 58 Pd    0.00735   -0.01968    0.06913
 59 Pd   -0.00786    0.02144   -0.00442
 60 Pd    0.01884   -0.01728    0.01942
 61 Au   -0.00378   -0.01178    0.03561
 62 Pd   -0.00584   -0.01274    0.00141
 63 Pd    0.02141   -0.01458   -0.01067

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682539   -0.026479    9.978971    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.130411    2.482890    9.967665    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.560140   -0.011346    9.862812    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.976686    2.476651    9.981839    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375843    3.258816   12.309944    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976992    0.824467   12.286737    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542914    3.275490   12.281418    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.120533    0.819417   12.295213    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.534557    1.623256   14.642478    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.978894    4.089353   14.654147    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.408054    1.636925   14.631282    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.809009    4.099138   14.647252    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.239134    4.907219   16.946987    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.799024    2.457123   17.061669    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379765    4.915708   16.979006    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.955467    2.455202   16.973629    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.536590    4.911458    9.965438    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.951261    7.389994    9.984500    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.391999    4.904885    9.983295    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.779018    7.354503   10.006182    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.216772    8.175654   12.299714    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799198    5.747228   12.316513    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.369078    8.196097   12.317979    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.957136    5.744438   12.284837    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.392334    6.570492   14.645075    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.776498    9.001489   14.645406    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.191635    6.535452   14.625345    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.622060    9.025476   14.633085    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.399365   -0.013321   16.954012    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.645228    7.356085   16.981158    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.537810    0.026266   17.104002    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.812720    7.357139   17.071519    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.407344    0.006094    9.998856    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.774363    2.442049    9.984136    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.853806   -0.015503   10.011695    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.289905    2.447543    9.856783    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.694912    3.286549   12.296403    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.269062    0.804643   12.309895    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.209723    3.275393   12.298406    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790455    0.807024   12.325403    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.217833    1.630811   14.637365    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.617409    4.082911   14.636480    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.676472    1.621098   14.625099    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.111382    4.077276   14.637457    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.518349    4.913580   16.982029    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.100198    2.462558   16.968529    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.691083    4.910452   16.990721    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.291672    2.458857   16.937745    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.201868    4.938624    9.983242    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.652821    7.355564   10.007322    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710865    4.932419   10.000688    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.133389    7.377264    9.999569    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.531317    8.208492   12.322106    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113467    5.742283   12.283112    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.063369    8.197414   12.286343    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632949    5.743621   12.304816    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.051054    6.553959   14.634192    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.496371    9.023945   14.610635    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.554447    6.585895   14.640258    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.959106    9.007676   14.626292    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.679726    0.028562   16.939290    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.934072    7.372995   17.064197    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.861208   -0.002665   16.930214    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.104836    7.381719   16.964051    ( 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 23:48:01  -185.948024  -2.90
iter:   2 23:51:07  -187.650270  -2.75  -2.46
iter:   3 23:54:15  -185.792923  -3.02  -2.18
iter:   4 23:57:20  -185.474197  -3.91  -2.59
iter:   5 00:00:27  -185.466596c -4.60  -3.18
iter:   6 00:03:34  -185.462540c -4.92  -3.30
iter:   7 00:06:40  -185.460948c -5.01  -3.39
iter:   8 00:09:44  -185.459551c -5.35  -3.56
iter:   9 00:12:50  -185.459427c -6.12  -3.69
iter:  10 00:15:55  -185.459477c -6.25  -3.74
iter:  11 00:18:51  -185.459815c -5.89  -3.78
iter:  12 00:21:50  -185.459108c -6.17  -3.73
iter:  13 00:24:52  -185.458956c -6.61  -4.05c
iter:  14 00:27:54  -185.458859c -6.82  -4.06c
iter:  15 00:30:56  -185.458906c -6.83  -4.14c
iter:  16 00:34:02  -185.458797c -6.94  -4.22c
iter:  17 00:37:07  -185.458683c -6.92  -4.26c
iter:  18 00:40:26  -185.458780c -7.23  -4.39c
iter:  19 00:43:45  -185.458743c -7.55c -4.37c

Converged after 19 iterations.

Dipole moment: (-29.940031, 0.465175, -0.018007) |e|*Ang

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

Kinetic:       -339.941062
Potential:      +62.904943
External:        +0.000000
XC:             +97.903096
Entropy (-ST):   -3.544839
Local:           -4.553301
--------------------------
Free energy:   -187.231163
Extrapolated:  -185.458743

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46933    1.44440
  0   478     -0.45591    1.38900
  0   479     -0.44827    1.35612
  0   480     -0.42363    1.24418

  1   477     -0.40296    1.14484
  1   478     -0.39426    1.10203
  1   479     -0.37351    0.99861
  1   480     -0.35906    0.92649


Fermi level: -0.37379

No gap

Forces in eV/Ang:
  0 Pd    0.01287    0.01283   -0.02676
  1 Pd    0.00457   -0.00837   -0.02401
  2 Au   -0.00192    0.00136   -0.00613
  3 Pd   -0.00856   -0.01071    0.00074
  4 Pd   -0.00656   -0.01349    0.00249
  5 Pd    0.00763    0.00824    0.02223
  6 Pd   -0.00615   -0.00788   -0.00445
  7 Au    0.00563   -0.01137    0.01942
  8 Pd   -0.01037    0.01023    0.00061
  9 Au   -0.00501   -0.01341   -0.00529
 10 Pd   -0.04157   -0.00287    0.00083
 11 Pd    0.01446   -0.00757   -0.00400
 12 Pd   -0.01850    0.00826    0.00665
 13 Au   -0.00050   -0.00159   -0.00868
 14 Pd   -0.00407   -0.00609    0.01213
 15 Pd   -0.00820    0.00537   -0.00140
 16 Pd    0.00125   -0.00271    0.00546
 17 Pd    0.01540   -0.01056    0.00362
 18 Pd   -0.00004    0.00552    0.00289
 19 Pd    0.01243    0.00409    0.00373
 20 Pd   -0.00407   -0.00854    0.01271
 21 Pd    0.00982    0.01210    0.03554
 22 Pd    0.01464   -0.00417    0.03967
 23 Au    0.01111    0.00796    0.02939
 24 Pd    0.00669   -0.01006    0.03387
 25 Pd    0.00510    0.01837    0.00037
 26 Pd   -0.01321    0.01343    0.01664
 27 Au    0.00948    0.00517   -0.02370
 28 Pd   -0.00897    0.02046    0.01665
 29 Pd   -0.01201    0.00651    0.00912
 30 Au   -0.00128    0.01068   -0.00162
 31 Au   -0.01308    0.00216    0.00008
 32 Pd   -0.01857   -0.01366   -0.01131
 33 Pd    0.00255    0.01024   -0.01797
 34 Pd    0.01643    0.01034   -0.02003
 35 Au    0.00965    0.00655   -0.01583
 36 Pd    0.03598   -0.00990   -0.03576
 37 Pd    0.01594   -0.01464   -0.00235
 38 Au   -0.01671    0.01503    0.02807
 39 Pd   -0.01965    0.00284    0.00449
 40 Pd    0.00419    0.00398   -0.01849
 41 Pd    0.00334    0.00558   -0.02822
 42 Pd    0.01987   -0.01029   -0.02346
 43 Au   -0.01906   -0.01273   -0.02803
 44 Pd    0.01330   -0.00811    0.00097
 45 Pd    0.00232   -0.01924   -0.02492
 46 Pd    0.00100   -0.00217   -0.02879
 47 Pd   -0.00114   -0.00581   -0.01777
 48 Pd    0.01261    0.00725   -0.00837
 49 Pd   -0.00408    0.00911   -0.00288
 50 Pd   -0.00016   -0.00725   -0.00814
 51 Pd   -0.01508   -0.00711    0.00366
 52 Pd    0.01450    0.00004    0.00666
 53 Pd   -0.00191   -0.01121    0.00691
 54 Pd   -0.01406   -0.00605    0.01545
 55 Pd   -0.01713    0.02526    0.00014
 56 Au   -0.00636   -0.00676   -0.01201
 57 Pd   -0.01292   -0.00404   -0.00512
 58 Pd   -0.00053   -0.01549    0.01564
 59 Pd   -0.00720    0.02681   -0.00737
 60 Pd    0.01232   -0.00592    0.00690
 61 Au    0.00395    0.00918    0.00001
 62 Pd   -0.00690   -0.00288   -0.00177
 63 Pd    0.01876   -0.00124    0.00248

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.684407   -0.024836    9.974628    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.131108    2.481602    9.963219    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.560058   -0.011172    9.858313    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.975636    2.475415    9.980712    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374671    3.257417   12.310392    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976902    0.825304   12.287564    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542346    3.274572   12.280426    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.122546    0.817339   12.294940    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533014    1.623770   14.643856    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.977880    4.088001   14.653694    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.403289    1.637005   14.633111    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.810750    4.097461   14.648310    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.237012    4.908119   16.948069    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.798828    2.457154   17.063836    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379366    4.915331   16.981557    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954555    2.455620   16.973821    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.537087    4.911446    9.964314    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.952779    7.388625    9.984095    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.392222    4.905357    9.983062    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.780156    7.355160   10.006656    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215941    8.175913   12.299891    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799845    5.748603   12.321229    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.371084    8.195786   12.323102    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.958730    5.745003   12.288346    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.392971    6.569535   14.652214    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.778219    9.003592   14.648127    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.189541    6.538017   14.628900    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.622050    9.026254   14.632026    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.398167   -0.010904   16.955728    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643430    7.357297   16.982610    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.537736    0.027372   17.108022    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.811207    7.357919   17.075073    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.405315    0.004352    9.996570    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.775213    2.443021    9.981103    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.855942   -0.013864   10.009123    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.290937    2.448406    9.850946    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698487    3.284622   12.289550    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.271013    0.803939   12.307539    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.208529    3.276807   12.299198    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788037    0.807722   12.325941    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.217956    1.631859   14.635804    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.618280    4.083721   14.632320    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.678994    1.619583   14.620879    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.109197    4.075539   14.634089    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.519289    4.912777   16.982423    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.100061    2.460208   16.965544    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.691279    4.910289   16.987731    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.291243    2.458163   16.935286    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.203593    4.939253    9.981573    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.652889    7.356840   10.006594    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710695    4.931376    9.999158    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.132139    7.376319    9.999388    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.533239    8.208396   12.322826    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113550    5.740802   12.283765    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.061525    8.196747   12.288230    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.630503    5.746650   12.304903    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.049931    6.553135   14.633101    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.494199    9.023091   14.609587    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.555378    6.583520   14.643754    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958369    9.010283   14.626409    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.681164    0.027452   16.939940    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.934713    7.374031   17.067420    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860179   -0.003133   16.929287    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.106879    7.381478   16.964402    ( 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 00:48:35  -185.702655  -3.45
iter:   2 00:51:53  -188.425357  -2.80  -2.62
iter:   3 00:55:10  -185.498763  -3.23  -2.11
iter:   4 00:58:27  -185.465141  -4.21  -3.10
iter:   5 01:01:40  -185.464462c -5.03  -3.55
iter:   6 01:04:55  -185.463287c -5.60  -3.61
iter:   7 01:08:11  -185.462986c -5.69  -3.70
iter:   8 01:11:27  -185.462639c -5.82  -3.87
iter:   9 01:14:42  -185.462518c -6.50  -3.99
iter:  10 01:17:58  -185.462789c -6.60  -4.01c
iter:  11 01:21:02  -185.462510c -6.72  -4.01c
iter:  12 01:24:29  -185.462344c -6.79  -4.15c
iter:  13 01:27:54  -185.462366c -6.79  -4.28c
iter:  14 01:31:14  -185.462313c -7.35  -4.33c
iter:  15 01:34:34  -185.462245c -7.53c -4.39c

Converged after 15 iterations.

Dipole moment: (-29.985187, 0.317190, -0.018649) |e|*Ang

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

Kinetic:       -340.925828
Potential:      +63.700630
External:        +0.000000
XC:             +98.077725
Entropy (-ST):   -3.543232
Local:           -4.543156
--------------------------
Free energy:   -187.233861
Extrapolated:  -185.462245

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46992    1.44364
  0   478     -0.45679    1.38942
  0   479     -0.44910    1.35629
  0   480     -0.42476    1.24581

  1   477     -0.40287    1.14054
  1   478     -0.39434    1.09854
  1   479     -0.37417    0.99799
  1   480     -0.35975    0.92603


Fermi level: -0.37457

No gap

Forces in eV/Ang:
  0 Pd    0.00062   -0.00764    0.01058
  1 Pd    0.00944   -0.00607   -0.00192
  2 Au    0.00177   -0.00148    0.01423
  3 Pd    0.00846   -0.00267    0.01488
  4 Pd    0.00818   -0.00185   -0.01569
  5 Pd    0.01323    0.00130    0.00443
  6 Pd    0.00409   -0.00000   -0.01915
  7 Au   -0.00371   -0.00313   -0.00623
  8 Pd    0.00392    0.00529   -0.00642
  9 Au    0.00583   -0.00063    0.00862
 10 Pd    0.00127   -0.00780   -0.00314
 11 Pd   -0.00529   -0.00140    0.00108
 12 Pd    0.00519   -0.00291    0.00119
 13 Au    0.00877   -0.00405   -0.01927
 14 Pd   -0.00442   -0.01063    0.00134
 15 Pd   -0.00367    0.00509    0.00687
 16 Pd    0.01027    0.00962    0.03007
 17 Pd    0.00659   -0.00351    0.03122
 18 Pd   -0.00200    0.00572    0.02612
 19 Pd   -0.00059   -0.00281    0.01672
 20 Pd    0.00225   -0.00681    0.00971
 21 Pd   -0.00137   -0.00361   -0.00020
 22 Pd   -0.00573   -0.00209    0.00034
 23 Au    0.00132    0.00749    0.00005
 24 Pd   -0.00506   -0.00409    0.00698
 25 Pd   -0.00659   -0.00104   -0.00363
 26 Pd    0.00585   -0.00188    0.01723
 27 Au    0.01183   -0.00304    0.00665
 28 Pd   -0.00279   -0.00188    0.00544
 29 Pd    0.00506    0.00283   -0.00500
 30 Au    0.00762   -0.00563   -0.00828
 31 Au    0.00169    0.00444    0.00414
 32 Pd    0.00537   -0.00274    0.01555
 33 Pd    0.00081    0.00278    0.01517
 34 Pd   -0.00297   -0.00415    0.01278
 35 Au   -0.01066    0.00304    0.01770
 36 Pd   -0.00776   -0.00106   -0.01128
 37 Pd   -0.00986   -0.00532   -0.00866
 38 Au    0.00070   -0.00500   -0.00472
 39 Pd    0.00820   -0.00930   -0.01874
 40 Pd   -0.00263   -0.01143   -0.01494
 41 Pd   -0.00460   -0.00411   -0.00184
 42 Pd   -0.01865    0.00409    0.00221
 43 Au   -0.00793    0.00496   -0.00094
 44 Pd   -0.00559   -0.00371   -0.00641
 45 Pd   -0.01114    0.00719   -0.01002
 46 Pd   -0.00198   -0.00404   -0.02487
 47 Pd    0.00118    0.00429   -0.01916
 48 Pd   -0.00306   -0.00108    0.01456
 49 Pd   -0.00141    0.00574    0.00403
 50 Pd    0.00250    0.00842    0.00487
 51 Pd    0.00509    0.00512    0.02679
 52 Pd   -0.00709    0.00551   -0.00952
 53 Pd    0.00320    0.01227   -0.00924
 54 Pd    0.01822    0.00219   -0.01487
 55 Pd    0.00359   -0.00669   -0.01375
 56 Au    0.00408    0.00540    0.01762
 57 Pd    0.00555    0.00033    0.01102
 58 Pd   -0.01546    0.00969    0.00372
 59 Pd   -0.01642    0.00703   -0.00178
 60 Pd   -0.00564    0.00831    0.00975
 61 Au   -0.00884    0.00755   -0.00620
 62 Pd   -0.00567    0.00287   -0.00241
 63 Pd   -0.00159   -0.00174   -0.00876

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    54.704    54.704   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    315.341   315.341   1.1% |
Hamiltonian:                                34.149     0.131   0.0% |
 Atomic:                                     6.175     3.910   0.0% |
  XC Correction:                             2.265     2.265   0.0% |
 Calculate atomic Hamiltonians:             20.774    20.774   0.1% |
 Communicate:                                0.031     0.031   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.090     0.090   0.0% |
 XC 3D grid:                                 6.947     6.947   0.0% |
LCAO initialization:                       283.556     0.442   0.0% |
 LCAO eigensolver:                          11.599     0.003   0.0% |
  Calculate projections:                     0.200     0.200   0.0% |
  DenseAtomicCorrection:                     0.161     0.161   0.0% |
  Distribute overlap matrix:                 0.016     0.016   0.0% |
  Orbital Layouts:                           1.769     1.769   0.0% |
  Potential matrix:                          9.380     9.380   0.0% |
  Sum over cells:                            0.069     0.069   0.0% |
 LCAO to grid:                             268.367   268.367   0.9% |
 Set positions (LCAO WFS):                   3.148     0.762   0.0% |
  Basic WFS set positions:                   0.005     0.005   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.636     1.636   0.0% |
  ST tci:                                    0.596     0.596   0.0% |
  mktci:                                     0.147     0.147   0.0% |
PWDescriptor:                                0.660     0.660   0.0% |
Redistribute:                                0.077     0.077   0.0% |
SCF-cycle:                               27661.950   859.519   3.0% ||
 Davidson:                               24389.612  5553.238  19.5% |-------|
  Apply H:                                1631.654  1604.085   5.6% |-|
   HMM T:                                   27.569    27.569   0.1% |
  Subspace diag:                          3770.257     0.045   0.0% |
   calc_h_matrix:                         2406.180   780.558   2.7% ||
    Apply H:                              1625.622  1596.358   5.6% |-|
     HMM T:                                 29.264    29.264   0.1% |
   diagonalize:                             71.959    71.959   0.3% |
   rotate_psi:                            1292.074  1292.074   4.5% |-|
  calc. matrices:                         8418.171  5176.205  18.2% |------|
   Apply H:                               3241.966  3185.297  11.2% |---|
    HMM T:                                  56.670    56.670   0.2% |
  diagonalize:                            2371.367  2371.367   8.3% |--|
  rotate_psi:                             2644.925  2644.925   9.3% |---|
 Density:                                 1491.716     0.009   0.0% |
  Atomic density matrices:                   3.653     3.653   0.0% |
  Mix:                                     590.192   590.192   2.1% ||
  Multipole moments:                         0.217     0.217   0.0% |
  Pseudo density:                          897.645   897.636   3.2% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              821.630     3.174   0.0% |
  Atomic:                                  142.918    92.330   0.3% |
   XC Correction:                           50.589    50.589   0.2% |
  Calculate atomic Hamiltonians:           505.714   505.714   1.8% ||
  Communicate:                               0.737     0.737   0.0% |
  Poisson:                                   2.307     2.307   0.0% |
  XC 3D grid:                              166.781   166.781   0.6% |
 Orthonormalize:                            99.473     0.003   0.0% |
  calc_s_matrix:                            16.479    16.479   0.1% |
  inverse-cholesky:                          1.311     1.311   0.0% |
  projections:                              54.782    54.782   0.2% |
  rotate_psi_s:                             26.898    26.898   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     110.372   110.372   0.4% |
-------------------------------------------------------------------
Total:                                             28460.811 100.0%

Memory usage: 2.08 GiB
Date: Tue Mar 28 01:35:30 2023
