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

User:   lacmarco@node063.cluster
Date:   Mon Mar 27 12:52:36 2023
Arch:   x86_64
Pid:    7216
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: -13577760.494947

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: 252.04 MiB
  Calculator: 1139.38 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: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 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: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 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 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:59:04  -233.871659
iter:   2 13:01:15  -217.309863  -1.33  -1.20
iter:   3 13:03:31  -214.241574  -1.26  -1.27
iter:   4 13:05:42  -224.609472  -0.81  -1.32
iter:   5 13:07:59  -196.831407  -1.02  -1.41
iter:   6 13:10:17  -185.804905  -1.89  -1.76
iter:   7 13:12:37  -183.041288  -2.21  -1.81
iter:   8 13:15:04  -182.473528  -2.29  -1.87
iter:   9 13:17:31  -181.948779  -2.21  -1.93
iter:  10 13:19:55  -181.354664  -2.72  -2.03
iter:  11 13:22:13  -180.972524  -3.09  -2.09
iter:  12 13:24:32  -180.863108  -3.14  -2.20
iter:  13 13:26:54  -180.743522c -3.11  -2.31
iter:  14 13:29:15  -180.730480c -3.50  -2.51
iter:  15 13:31:33  -180.682329c -3.71  -2.50
iter:  16 13:33:51  -180.738724c -3.78  -2.60
iter:  17 13:36:09  -180.598522c -3.80  -2.58
iter:  18 13:38:24  -180.573674c -4.19  -2.83
iter:  19 13:40:36  -180.566017c -4.34  -2.97
iter:  20 13:42:54  -180.565387c -4.87  -3.08
iter:  21 13:45:12  -180.565223c -4.69  -3.13
iter:  22 13:47:29  -180.565259c -4.80  -3.13
iter:  23 13:49:48  -180.561925c -5.03  -3.18
iter:  24 13:52:06  -180.559429c -5.57  -3.28
iter:  25 13:54:26  -180.559115c -5.64  -3.37
iter:  26 13:56:45  -180.559479c -5.16  -3.49
iter:  27 13:59:05  -180.558735c -5.93  -3.64
iter:  28 14:01:23  -180.558922c -6.23  -3.69
iter:  29 14:03:44  -180.558716c -6.23  -3.75
iter:  30 14:05:56  -180.558555c -6.20  -3.85
iter:  31 14:08:14  -180.558620c -6.36  -3.98
iter:  32 14:10:28  -180.558446c -6.63  -4.15c
iter:  33 14:12:48  -180.558183c -6.37  -4.27c
iter:  34 14:15:08  -180.558248c -7.21  -4.38c
iter:  35 14:17:29  -180.558150c -7.63c -4.42c

Converged after 35 iterations.

Dipole moment: (-34.683044, 1.287261, 0.076688) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -298.099268
Potential:      +32.859036
External:        +0.000000
XC:             +90.881779
Entropy (-ST):   -3.483368
Local:           -4.458013
--------------------------
Free energy:   -182.299834
Extrapolated:  -180.558150

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49335    1.43938
  0   470     -0.47720    1.37199
  0   471     -0.46457    1.31631
  0   472     -0.45621    1.27824

  1   469     -0.44076    1.20556
  1   470     -0.43263    1.16630
  1   471     -0.41635    1.08623
  1   472     -0.39593    0.98437


Fermi level: -0.39906

No gap

Forces in eV/Ang:
  0 Pd   -0.02259   -0.05539   -0.21454
  1 Pd    0.14006   -0.16218   -0.09982
  2 Pd    0.07825    0.06216   -0.18879
  3 Pd    0.08206   -0.12143    0.07992
  4 Pd   -0.08441    0.04767   -0.22301
  5 Pd    0.17513    0.11990   -0.11331
  6 Pd    0.07561    0.00580    0.16654
  7 Au    0.04460    0.42255    0.01583
  8 Pd   -0.07990    0.09795    0.13127
  9 Pd   -0.12999    0.24093    0.14702
 10 Au   -0.48726    0.09611    0.04753
 11 Au   -0.21564    0.54895    0.37380
 12 Pd    0.00853    0.03265   -0.07693
 13 Pd    0.04503   -0.02561    0.19922
 14 Pd   -0.13435   -0.03312   -0.08961
 15 Au    0.21144   -0.00713   -0.43104
 16 Pd    0.00636    0.07677   -0.05462
 17 Pd    0.14805   -0.00880    0.06066
 18 Pd    0.01024   -0.11851   -0.18726
 19 Au    0.37674   -0.21388    0.01045
 20 Pd   -0.01260   -0.23500   -0.05983
 21 Au   -0.25247   -0.26514   -0.24020
 22 Pd    0.00633   -0.09065    0.21950
 23 Pd   -0.01762   -0.26770    0.35441
 24 Pd    0.15922   -0.02725    0.43148
 25 Pd    0.00809    0.01871    0.15184
 26 Pd   -0.18010   -0.09591    0.10292
 27 Pd   -0.15285    0.10565    0.22247
 28 Pd   -0.27195    0.09732   -0.07093
 29 Pd   -0.00725   -0.00674   -0.10090
 30 Pd    0.07062    0.05796   -0.22878
 31 Pd    0.00875   -0.00140    0.11313
 32 Pd   -0.14978    0.02610    0.12307
 33 Pd   -0.06606   -0.11462    0.08566
 34 Au   -0.09865   -0.17666   -0.45937
 35 Pd    0.02522    0.07133    0.41202
 36 Pd   -0.17693    0.08879   -0.11195
 37 Pd   -0.00696    0.09003   -0.16099
 38 Pd   -0.04091   -0.03447   -0.44467
 39 Au    0.35874    0.23010    0.02204
 40 Pd    0.12996    0.10175   -0.21194
 41 Pd    0.20473    0.18375    0.11445
 42 Pd    0.14392   -0.06965   -0.21662
 43 Pd    0.14589   -0.12021   -0.22281
 44 Pd    0.08448   -0.12876   -0.11107
 45 Au   -0.10841   -0.17172    0.44287
 46 Pd   -0.00523   -0.03489    0.09783
 47 Pd   -0.21004    0.12498    0.03529
 48 Pd   -0.00308    0.06743   -0.05174
 49 Au   -0.11337    0.16923   -0.45498
 50 Pd   -0.02425    0.23744    0.07889
 51 Pd   -0.17978   -0.07935   -0.25387
 52 Pd    0.00799    0.11743    0.39915
 53 Pd    0.08490   -0.03533   -0.10808
 54 Pd   -0.00887   -0.02427    0.21182
 55 Pd   -0.17909   -0.10637   -0.36146
 56 Au   -0.24720   -0.24930   -0.22998
 57 Pd    0.17286   -0.40077   -0.17862
 58 Au    0.25944   -0.15886    0.22233
 59 Pd    0.08070    0.03239    0.04057
 60 Pd    0.13666   -0.06552   -0.07180
 61 Pd    0.07054    0.10179    0.34482
 62 Au    0.09634    0.03213    0.63707

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700012   -0.005539    9.978546    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135042    2.441154    9.990018    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547625    0.006216    9.981121    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.966771    2.445229   10.007992    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368889    3.281263   12.294531    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976078    0.831114   12.305501    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547361    3.277076   12.333487    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.125496    0.861379   12.318415    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.531811    1.648043   14.646792    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.945566    4.119713   14.648368    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.328604    1.647859   14.638418    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.774530    4.150515   14.671045    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215711    4.918009   16.942805    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800597    2.454811   16.970420    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.945130    2.454060   16.941537    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.560944    4.914031    9.956896    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.959201    7.379793    9.994538    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.392135    4.913864   10.006066    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.797117    7.360265    9.981274    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.252532    8.169852   12.317878    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.794833    5.710368   12.310849    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.352082    8.164726   12.292812    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.959198    5.724803   12.338782    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.375567    6.526223   14.669106    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.812016    9.007639   14.676813    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.215667    6.554863   14.648850    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.615613    9.000773   14.643957    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.362044    0.010565   16.972745    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.606427    7.381848   16.943405    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539075   -0.000674   16.940408    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.803156    7.377912   16.927620    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.378205   -0.000140   10.011313    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.781116    2.459982   10.012307    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.858137   -0.011462   10.008566    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.273642    2.439706    9.954063    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.704793    3.283629   12.358034    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.265814    0.828003   12.305637    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214163    3.285499   12.300734    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.792003    0.815677   12.272365    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.250732    1.661258   14.635869    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.646618    4.105795   14.612471    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.722745    1.656623   14.645110    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.135429    4.088656   14.612003    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.554389    4.902723   16.928216    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.129484    2.444496   16.939390    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.691431    4.897572   16.994785    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.282984    2.453883   16.960281    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.193854    4.927242   10.003529    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633315    7.378859    9.994826    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.690935    4.931667    9.954502    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.118612    7.395860   10.007889    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.521822    8.183305   12.291445    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121835    5.745611   12.356747    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.060877    8.187707   12.306025    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.632735    5.731441   12.338015    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.034478    6.542356   14.597520    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.446431    8.985434   14.610667    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.557086    6.512915   14.615804    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.984509    8.994478   14.655899    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.710342    0.003239   16.954555    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.972231    7.365564   16.943318    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.871797    0.010179   16.984979    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.130670    7.375329   17.014205    ( 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 14:21:30  -186.445584  -1.49
iter:   2 14:24:05  -186.623621  -1.92  -1.96
iter:   3 14:26:42  -187.090674  -2.11  -1.95
iter:   4 14:29:18  -181.490880  -2.70  -1.91
iter:   5 14:31:49  -181.107171  -3.15  -2.39
iter:   6 14:34:24  -180.959977  -3.30  -2.54
iter:   7 14:37:01  -180.897898c -3.39  -2.67
iter:   8 14:39:37  -180.883695c -3.66  -2.81
iter:   9 14:42:11  -180.888848c -4.30  -2.95
iter:  10 14:44:43  -180.882578c -4.73  -2.95
iter:  11 14:47:20  -180.869297c -4.74  -2.98
iter:  12 14:49:54  -180.867723c -4.60  -3.13
iter:  13 14:52:28  -180.866805c -4.96  -3.26
iter:  14 14:55:00  -180.866428c -5.41  -3.34
iter:  15 14:57:31  -180.868956c -5.44  -3.38
iter:  16 15:00:07  -180.870669c -5.29  -3.33
iter:  17 15:02:43  -180.865797c -5.47  -3.29
iter:  18 15:05:14  -180.865191c -5.81  -3.54
iter:  19 15:07:44  -180.865029c -5.95  -3.63
iter:  20 15:10:14  -180.864784c -5.93  -3.68
iter:  21 15:12:48  -180.865155c -6.01  -3.76
iter:  22 15:15:20  -180.865293c -5.92  -3.73
iter:  23 15:17:52  -180.864668c -6.23  -3.69
iter:  24 15:20:21  -180.864604c -6.70  -3.93
iter:  25 15:22:49  -180.864648c -6.87  -3.98
iter:  26 15:25:25  -180.864707c -6.60  -4.03c
iter:  27 15:28:00  -180.864771c -6.84  -4.10c
iter:  28 15:30:34  -180.864757c -6.98  -4.12c
iter:  29 15:33:10  -180.864785c -7.16  -4.10c
iter:  30 15:35:46  -180.864733c -7.44c -4.23c

Converged after 30 iterations.

Dipole moment: (-36.085665, 0.687602, 0.078455) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -314.217497
Potential:      +46.653433
External:        +0.000000
XC:             +92.850152
Entropy (-ST):   -3.499118
Local:           -4.401262
--------------------------
Free energy:   -182.614292
Extrapolated:  -180.864733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49771    1.44086
  0   470     -0.48348    1.38178
  0   471     -0.47083    1.32652
  0   472     -0.45685    1.26272

  1   469     -0.44743    1.21835
  1   470     -0.43603    1.16344
  1   471     -0.42575    1.11302
  1   472     -0.40400    1.00477


Fermi level: -0.40305

No gap

Forces in eV/Ang:
  0 Pd    0.03918   -0.03630   -0.07468
  1 Pd    0.01403    0.03038   -0.03604
  2 Pd    0.00708   -0.02379   -0.03349
  3 Pd    0.00766   -0.04155    0.00881
  4 Pd    0.00696    0.03522    0.07717
  5 Pd    0.00711   -0.01908   -0.01452
  6 Pd    0.08394    0.12446   -0.03840
  7 Au    0.00132   -0.18695    0.01613
  8 Pd   -0.05655    0.02158    0.00442
  9 Pd    0.01979    0.01416    0.07578
 10 Au    0.13288    0.08553   -0.03283
 11 Au   -0.11046   -0.08330    0.18527
 12 Pd    0.06102   -0.00563   -0.00715
 13 Pd    0.01597   -0.05810    0.00845
 14 Pd   -0.07879   -0.01137    0.02084
 15 Au    0.01873    0.01613   -0.12840
 16 Pd   -0.01997   -0.02461   -0.10597
 17 Pd    0.02224    0.02937    0.01560
 18 Pd    0.03259   -0.00504   -0.07136
 19 Au   -0.12819    0.07139   -0.01694
 20 Pd   -0.01014   -0.02997    0.04635
 21 Au    0.13597    0.02714    0.04088
 22 Pd   -0.01858   -0.10363   -0.01337
 23 Pd   -0.00104   -0.00018    0.14446
 24 Pd    0.02222   -0.01369   -0.09524
 25 Pd   -0.02374    0.01702    0.00130
 26 Pd   -0.04215    0.00255    0.01423
 27 Pd   -0.01879    0.02705    0.07222
 28 Pd   -0.01351    0.00642   -0.04553
 29 Pd    0.01636    0.03825    0.03840
 30 Pd    0.01486    0.00540   -0.05066
 31 Pd   -0.03556   -0.02743   -0.02541
 32 Pd   -0.04522    0.02893    0.00223
 33 Pd   -0.00494   -0.04669   -0.05239
 34 Au    0.02222    0.01258   -0.23291
 35 Pd   -0.04999    0.12210   -0.09681
 36 Pd   -0.01042   -0.00599   -0.02754
 37 Pd   -0.03693    0.02661   -0.04375
 38 Pd   -0.00561    0.06114    0.02970
 39 Au   -0.15895    0.02139   -0.01917
 40 Pd    0.02654    0.08709    0.02888
 41 Pd    0.08465   -0.00305    0.08035
 42 Pd    0.00739    0.02042    0.07665
 43 Pd    0.00012   -0.04955   -0.12296
 44 Pd    0.02741   -0.02722   -0.01982
 45 Au    0.02406   -0.00179    0.15036
 46 Pd    0.01695   -0.00134    0.07974
 47 Pd   -0.02373    0.04750    0.00888
 48 Pd   -0.00593    0.02896   -0.06357
 49 Au    0.00599    0.00442   -0.11179
 50 Pd   -0.02538    0.00812    0.00786
 51 Pd   -0.01633   -0.02819    0.01144
 52 Pd    0.01069   -0.04723   -0.10243
 53 Pd   -0.00029   -0.00097   -0.08988
 54 Pd    0.01931   -0.09014   -0.08147
 55 Pd   -0.00684   -0.07361    0.13557
 56 Au    0.05233    0.01580    0.07884
 57 Pd   -0.02891    0.02617    0.06509
 58 Au   -0.02731   -0.02993   -0.02708
 59 Pd    0.03521    0.05599    0.10010
 60 Pd    0.03484   -0.06455   -0.00288
 61 Pd   -0.02059    0.02401    0.06490
 62 Au   -0.00631   -0.01478    0.19907

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703815   -0.009920    9.968404    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.138068    2.442477    9.985165    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549237    0.004452    9.975533    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.968486    2.439564   10.009801    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368661    3.285445   12.300017    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978782    0.830486   12.302725    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.556902    3.290028   12.331381    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.126134    0.846769   12.320263    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525058    1.651378   14.648724    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.946154    4.123886   14.657866    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.336888    1.657795   14.635553    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.760671    4.148056   14.694427    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222125    4.917793   16.941201    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.802757    2.448508   16.973533    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.935463    2.452510   16.942688    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.565259    4.915621    9.938759    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.957205    7.378106    9.982953    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.396101    4.916805   10.008363    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.800607    7.358411    9.971782    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.243493    8.174842   12.316242    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.793642    5.704625   12.314977    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.363324    8.164558   12.294347    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.957346    5.713055   12.339864    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.375262    6.523197   14.688044    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.816105    9.005915   14.671800    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.213299    6.556836   14.650690    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.609225    8.999960   14.646586    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.358382    0.014553   16.982722    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.601974    7.383606   16.937894    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.540688    0.003211   16.943250    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.805488    7.379122   16.919804    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.374621   -0.002996   10.009953    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.774751    2.463271   10.013921    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.856884   -0.017583   10.004104    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.274834    2.439024    9.924787    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.699900    3.297073   12.352640    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.262748    0.828381   12.301529    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.210260    3.289265   12.294396    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.790962    0.821620   12.270445    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.238305    1.666058   14.634132    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.650826    4.115955   14.613080    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.733809    1.658372   14.654715    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.137811    4.089988   14.617507    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.556040    4.896243   16.912982    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.133271    2.440231   16.936091    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.692704    4.895457   17.015328    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.284680    2.453353   16.969636    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.189037    4.933565   10.004845    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.632666    7.382615    9.987663    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.690282    4.934026    9.937817    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.115711    7.399368   10.009589    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.518112    8.179495   12.289778    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.123032    5.742041   12.350626    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.061801    8.187210   12.295505    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.634635    5.721836   12.331959    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.031758    6.533539   14.607496    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.449073    8.984269   14.616247    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.556035    6.511122   14.620536    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.984595    8.989595   14.655592    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.714894    0.009400   16.965375    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.977374    7.358145   16.942213    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.870457    0.013809   16.995573    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.131098    7.374159   17.041972    ( 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 15:39:28  -182.131852  -2.42
iter:   2 15:42:03  -186.025970  -2.31  -2.28
iter:   3 15:44:27  -181.542974  -2.65  -2.00
iter:   4 15:46:51  -180.954087  -3.56  -2.44
iter:   5 15:49:14  -180.928752  -4.13  -2.95
iter:   6 15:51:38  -180.919675c -4.60  -3.04
iter:   7 15:54:02  -180.914430c -4.86  -3.17
iter:   8 15:56:24  -180.912080c -4.66  -3.28
iter:   9 15:58:46  -180.910964c -5.15  -3.43
iter:  10 16:01:08  -180.910322c -5.75  -3.54
iter:  11 16:03:30  -180.910298c -5.64  -3.60
iter:  12 16:05:51  -180.910130c -5.75  -3.74
iter:  13 16:08:13  -180.909871c -6.00  -3.81
iter:  14 16:10:32  -180.909955c -6.39  -3.93
iter:  15 16:12:54  -180.909613c -6.54  -3.98
iter:  16 16:15:15  -180.909454c -6.42  -4.12c
iter:  17 16:17:38  -180.909402c -6.68  -4.16c
iter:  18 16:20:05  -180.909369c -7.06  -4.27c
iter:  19 16:22:35  -180.909323c -7.33  -4.40c
iter:  20 16:25:04  -180.909380c -7.38  -4.46c
iter:  21 16:27:30  -180.909359c -7.49c -4.47c

Converged after 21 iterations.

Dipole moment: (-35.804384, 0.254919, 0.079750) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -317.599629
Potential:      +49.346266
External:        +0.000000
XC:             +93.616430
Entropy (-ST):   -3.497159
Local:           -4.523846
--------------------------
Free energy:   -182.657938
Extrapolated:  -180.909359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50259    1.44444
  0   470     -0.48547    1.37319
  0   471     -0.47455    1.32526
  0   472     -0.45919    1.25496

  1   469     -0.45001    1.21157
  1   470     -0.43867    1.15682
  1   471     -0.42877    1.10821
  1   472     -0.40812    1.00538


Fermi level: -0.40704

No gap

Forces in eV/Ang:
  0 Pd    0.02914   -0.01434   -0.02778
  1 Pd   -0.00501    0.02394    0.02505
  2 Pd   -0.01906   -0.01510   -0.02885
  3 Pd   -0.01036   -0.00401   -0.00980
  4 Pd    0.02625    0.01474    0.08202
  5 Pd   -0.03033   -0.00965    0.04277
  6 Pd   -0.02070   -0.00261   -0.05614
  7 Au   -0.02330    0.02413   -0.03616
  8 Pd    0.04889    0.00046   -0.07092
  9 Pd    0.02573   -0.03228    0.03096
 10 Au    0.02475   -0.04292    0.00836
 11 Au    0.00157   -0.03871    0.08930
 12 Pd    0.05788   -0.01476    0.03648
 13 Pd    0.00369   -0.04929    0.04351
 14 Pd   -0.00588   -0.01910    0.03309
 15 Au   -0.00975    0.00474   -0.09342
 16 Pd    0.00942   -0.01430   -0.03297
 17 Pd   -0.01044    0.02363   -0.00540
 18 Pd    0.01062    0.01811   -0.03963
 19 Au   -0.01314   -0.02812   -0.04183
 20 Pd   -0.01013    0.02056    0.09297
 21 Au   -0.00767   -0.04172    0.00415
 22 Pd    0.00856    0.03786   -0.03341
 23 Pd   -0.01475    0.02835    0.01387
 24 Pd   -0.04378    0.00618   -0.06470
 25 Pd   -0.01933   -0.02840   -0.07941
 26 Pd    0.06727    0.05142   -0.02913
 27 Pd    0.01158    0.00870    0.00751
 28 Pd    0.04324   -0.00385    0.00042
 29 Pd    0.00468    0.01014    0.05417
 30 Pd    0.00681    0.02002    0.03186
 31 Pd   -0.01466   -0.00437   -0.06134
 32 Pd   -0.00079    0.01182   -0.02643
 33 Pd    0.00995   -0.00018   -0.04961
 34 Au    0.00796    0.00882   -0.12299
 35 Pd    0.00368   -0.03512   -0.12957
 36 Pd    0.03471    0.01995   -0.02004
 37 Pd   -0.00298   -0.01431   -0.00250
 38 Pd    0.00961    0.01961    0.06309
 39 Au    0.00330   -0.00399   -0.00825
 40 Pd   -0.03484   -0.02448    0.06082
 41 Pd   -0.07926   -0.02453   -0.00957
 42 Pd   -0.04553    0.02581    0.03586
 43 Pd   -0.02437   -0.00378   -0.00663
 44 Pd   -0.00680    0.01505    0.05667
 45 Au    0.04032    0.00903    0.11302
 46 Pd   -0.00035   -0.00395    0.02457
 47 Pd    0.02485    0.01088   -0.02593
 48 Pd   -0.01912    0.00458   -0.04560
 49 Au    0.01682   -0.00967   -0.08919
 50 Pd   -0.00936   -0.04377   -0.04012
 51 Pd    0.06606   -0.01693    0.04585
 52 Pd    0.00086   -0.02912   -0.11001
 53 Pd   -0.04345   -0.02105    0.03514
 54 Pd   -0.00345    0.03596   -0.08429
 55 Pd    0.05714    0.01603    0.11616
 56 Au   -0.00352   -0.00573    0.10077
 57 Pd   -0.07570    0.09562    0.04770
 58 Au   -0.03067    0.06537   -0.01092
 59 Pd   -0.00522    0.00241    0.05276
 60 Pd   -0.00692   -0.01724    0.03800
 61 Pd   -0.00347   -0.02085   -0.00675
 62 Au   -0.00592    0.00131    0.10405

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.709278   -0.014098    9.959065    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.139472    2.445504    9.985591    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547913    0.001927    9.968375    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.968336    2.435806   10.009760    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371547    3.289547   12.312208    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976948    0.829443   12.306358    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.559206    3.296004   12.323894    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.123659    0.844484   12.316620    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527679    1.653456   14.641168    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949184    4.122788   14.667020    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.342063    1.657545   14.635423    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.753262    4.144183   14.718676    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.232643    4.915942   16.944753    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.804459    2.439067   16.981401    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.929473    2.449191   16.947092    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.566978    4.916966    9.916296    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.957462    7.375782    9.972908    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.397303    4.921206   10.009038    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.803694    7.359332    9.961363    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.238976    8.172806   12.310165    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.791723    5.703494   12.328573    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.366768    8.158077   12.294636    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.957563    5.711803   12.337034    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.373164    6.524242   14.700453    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.813168    9.005754   14.662896    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.209722    6.554253   14.642093    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.613953    9.005720   14.644574    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.357452    0.018028   16.989432    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.604205    7.384368   16.934983    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.542036    0.006360   16.951114    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.807776    7.382496   16.919132    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.371051   -0.004944   10.001945    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.770949    2.466479   10.011842    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.857271   -0.021047    9.995973    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.276022    2.439093    9.893038    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.698098    3.299417   12.335211    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.264954    0.831469   12.296525    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.207959    3.289640   12.290342    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.791513    0.826860   12.275725    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.234164    1.668822   14.632328    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.648963    4.118186   14.620252    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.729925    1.656850   14.658626    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.133759    4.093636   14.623855    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.554337    4.892125   16.903832    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.134590    2.439550   16.941250    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.698011    4.894878   17.041503    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.285437    2.452449   16.977706    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.189004    4.938530   10.002326    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.629904    7.385297    9.978168    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.691642    4.934633    9.916499    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.113012    7.396469   10.005629    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.523986    8.175166   12.293767    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.123756    5.737081   12.335282    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.057065    8.184144   12.294431    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.635080    5.721653   12.319155    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.036980    6.530866   14.625647    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.448894    8.981954   14.630844    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.546594    6.520786   14.628176    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.981795    8.994898   14.654964    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.716768    0.012829   16.977510    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.979549    7.352081   16.946221    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.869655    0.013333   17.001266    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.130947    7.373891   17.071306    ( 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 16:31:00  -181.922056  -2.48
iter:   2 16:33:25  -183.554520  -2.47  -2.29
iter:   3 16:35:48  -182.007767  -2.75  -2.15
iter:   4 16:38:10  -180.970692  -3.62  -2.30
iter:   5 16:40:33  -180.953251  -4.34  -3.01
iter:   6 16:42:59  -180.947899c -4.61  -3.11
iter:   7 16:45:24  -180.943631c -4.83  -3.21
iter:   8 16:47:46  -180.941733c -4.84  -3.35
iter:   9 16:50:08  -180.941692c -5.48  -3.49
iter:  10 16:52:32  -180.941628c -5.68  -3.55
iter:  11 16:54:57  -180.940724c -5.61  -3.55
iter:  12 16:57:22  -180.940431c -5.90  -3.74
iter:  13 16:59:45  -180.940102c -6.08  -3.87
iter:  14 17:02:10  -180.939977c -6.51  -3.92
iter:  15 17:04:36  -180.939984c -6.66  -4.01c
iter:  16 17:07:01  -180.939664c -6.68  -3.98
iter:  17 17:09:26  -180.939630c -6.64  -4.10c
iter:  18 17:11:50  -180.939530c -6.94  -4.14c
iter:  19 17:14:15  -180.939530c -7.16  -4.28c
iter:  20 17:16:37  -180.939555c -6.76  -4.33c
iter:  21 17:19:00  -180.939592c -7.30  -4.43c
iter:  22 17:21:25  -180.939554c -7.56c -4.45c

Converged after 22 iterations.

Dipole moment: (-35.428114, 0.612442, 0.080168) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -323.641681
Potential:      +54.348522
External:        +0.000000
XC:             +94.629629
Entropy (-ST):   -3.488623
Local:           -4.531713
--------------------------
Free energy:   -182.683866
Extrapolated:  -180.939554

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50648    1.44899
  0   470     -0.48607    1.36386
  0   471     -0.47607    1.31976
  0   472     -0.46095    1.25030

  1   469     -0.45075    1.20196
  1   470     -0.43915    1.14573
  1   471     -0.42905    1.09594
  1   472     -0.40928    0.99742


Fermi level: -0.40980

No gap

Forces in eV/Ang:
  0 Pd   -0.00395    0.00489    0.00372
  1 Pd   -0.00800    0.00544    0.00344
  2 Pd   -0.01290    0.00674   -0.00888
  3 Pd   -0.00179    0.01703    0.01545
  4 Pd    0.00887    0.00510    0.02468
  5 Pd   -0.01706   -0.00204   -0.00773
  6 Pd   -0.03763   -0.01656   -0.02092
  7 Au   -0.01971    0.06246   -0.03247
  8 Pd    0.01204    0.00717   -0.02856
  9 Pd   -0.02719    0.00176   -0.02357
 10 Au   -0.02075   -0.05791    0.05337
 11 Au    0.04488    0.01076    0.03542
 12 Pd    0.04882    0.00807    0.04553
 13 Pd    0.00618   -0.03818    0.05923
 14 Pd    0.02210   -0.02787    0.01203
 15 Au    0.00134   -0.00932   -0.04610
 16 Pd    0.01433    0.00595    0.00888
 17 Pd   -0.00741    0.00448    0.02420
 18 Pd   -0.01384    0.00599   -0.00572
 19 Au    0.03047   -0.01941   -0.03502
 20 Pd   -0.00223   -0.00631    0.03977
 21 Au   -0.05430   -0.01607   -0.03692
 22 Pd   -0.02113    0.04237   -0.00565
 23 Pd   -0.04357    0.02021   -0.02685
 24 Pd   -0.01478    0.02588    0.01304
 25 Pd    0.02593   -0.01265   -0.03263
 26 Pd    0.01255    0.00144   -0.01390
 27 Pd    0.00576   -0.00914    0.00683
 28 Pd    0.02939    0.00185   -0.00475
 29 Pd   -0.01038   -0.01128   -0.01219
 30 Pd    0.02749    0.03067    0.02393
 31 Pd    0.01098    0.00740   -0.00352
 32 Pd    0.01560   -0.00223    0.00064
 33 Pd    0.00486    0.01398    0.00753
 34 Au   -0.01531   -0.00943   -0.02865
 35 Pd   -0.00863   -0.04393   -0.04677
 36 Pd    0.02081    0.02137   -0.06662
 37 Pd    0.03239   -0.00281   -0.00556
 38 Pd    0.00672   -0.05733   -0.00142
 39 Au    0.05307   -0.00394    0.01594
 40 Pd   -0.00357   -0.02947    0.00595
 41 Pd   -0.05253    0.01380   -0.03445
 42 Pd   -0.05433   -0.00647   -0.04410
 43 Pd   -0.02039    0.02242    0.05231
 44 Pd   -0.01706    0.00674    0.02936
 45 Au    0.02157   -0.00191    0.06038
 46 Pd    0.00053   -0.01193   -0.00019
 47 Pd    0.01798   -0.01499   -0.01409
 48 Pd   -0.00082   -0.00567   -0.03462
 49 Au   -0.00096   -0.01106   -0.06439
 50 Pd    0.00644   -0.01652   -0.01961
 51 Pd    0.00785    0.02092    0.00973
 52 Pd   -0.01053   -0.00316   -0.02770
 53 Pd    0.01638   -0.00933    0.06121
 54 Pd    0.02734    0.03166   -0.01260
 55 Pd    0.02270    0.00656    0.01818
 56 Au   -0.01456   -0.00792    0.03715
 57 Pd   -0.03158    0.02729    0.00020
 58 Au   -0.00124    0.04587    0.03124
 59 Pd   -0.01414   -0.02554   -0.00386
 60 Pd   -0.02459    0.02277    0.03387
 61 Pd    0.01944   -0.03129   -0.00900
 62 Au    0.00598    0.01219    0.06100

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.711052   -0.015554    9.954840    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.139424    2.447456    9.984827    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.546280    0.001707    9.964229    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.968475    2.435770   10.012273    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373384    3.292283   12.319994    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.974859    0.828623   12.305399    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.557356    3.298858   12.318676    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.120618    0.847610   12.312002    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527955    1.655733   14.636138    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.946488    4.123745   14.668421    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.343374    1.652516   14.641682    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.753893    4.143451   14.735058    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.243330    4.916536   16.951252    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.806238    2.430092   16.991734    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.928481    2.444315   16.950090    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.568552    4.916473    9.900469    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958850    7.375504    9.968617    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.397560    4.923621   10.013047    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.803504    7.359924    9.955798    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.239018    8.171480   12.303665    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.790679    5.700980   12.338100    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.363796    8.154796   12.290456    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.954208    5.713880   12.335739    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.366783    6.526601   14.704650    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.811577    9.008728   14.660787    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.211748    6.552563   14.636244    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.614968    9.007007   14.642933    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.357126    0.018589   16.994462    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.607635    7.385184   16.932181    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.541409    0.006663   16.952095    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.812571    7.387633   16.920169    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.370704   -0.005202    9.999241    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.770538    2.467800   10.011822    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.857714   -0.021574    9.993847    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.274677    2.437840    9.874336    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.695080    3.297884   12.323148    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.267524    0.835010   12.285409    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.210689    3.290349   12.287048    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.792274    0.822045   12.276600    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.236350    1.670029   14.633554    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.649179    4.117572   14.622999    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.725057    1.658690   14.657519    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.126120    4.094012   14.621137    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.551549    4.892496   16.904696    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.133593    2.439204   16.945452    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.702541    4.894072   17.060738    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.286175    2.450535   16.982039    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.190238    4.939285   10.000242    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.629019    7.386134    9.969437    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.691739    4.933774    9.898906    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.112479    7.394391   10.002559    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.525401    8.176032   12.295725    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.122835    5.734414   12.326031    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.058441    8.182131   12.299466    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.639427    5.723071   12.312711    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.040548    6.528703   14.635306    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.447961    8.980340   14.640855    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539829    6.526445   14.631425    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.980760    9.000942   14.658690    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.716512    0.011898   16.982710    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.978058    7.351747   16.951389    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.871625    0.009972   17.003990    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.131736    7.375094   17.093201    ( 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 17:24:52  -181.395811  -2.81
iter:   2 17:27:16  -181.514562  -2.86  -2.47
iter:   3 17:29:42  -181.593683c -3.25  -2.49
iter:   4 17:32:08  -180.963444  -3.86  -2.39
iter:   5 17:34:32  -180.959012  -4.77  -3.18
iter:   6 17:37:00  -180.955055c -4.78  -3.30
iter:   7 17:39:23  -180.953382c -5.12  -3.44
iter:   8 17:41:48  -180.953010c -5.54  -3.59
iter:   9 17:44:11  -180.952833c -5.95  -3.67
iter:  10 17:46:35  -180.953622c -5.75  -3.76
iter:  11 17:48:55  -180.952974c -5.93  -3.71
iter:  12 17:51:19  -180.952539c -6.29  -3.78
iter:  13 17:53:43  -180.952399c -6.68  -4.05c
iter:  14 17:56:05  -180.952268c -6.91  -4.07c
iter:  15 17:58:31  -180.952225c -6.92  -4.15c
iter:  16 18:00:54  -180.952167c -6.97  -4.22c
iter:  17 18:03:19  -180.952072c -7.07  -4.25c
iter:  18 18:05:45  -180.952101c -7.16  -4.26c
iter:  19 18:08:11  -180.952079c -7.50c -4.41c

Converged after 19 iterations.

Dipole moment: (-35.060928, 1.111547, 0.080735) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -328.160804
Potential:      +58.152547
External:        +0.000000
XC:             +95.338138
Entropy (-ST):   -3.484052
Local:           -4.539934
--------------------------
Free energy:   -182.694105
Extrapolated:  -180.952079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50991    1.45105
  0   470     -0.48829    1.36088
  0   471     -0.47892    1.31943
  0   472     -0.46305    1.24651

  1   469     -0.45246    1.19617
  1   470     -0.44078    1.13943
  1   471     -0.43118    1.09210
  1   472     -0.41085    0.99071


Fermi level: -0.41271

No gap

Forces in eV/Ang:
  0 Pd   -0.01519    0.01191   -0.00543
  1 Pd   -0.00746    0.00209   -0.02278
  2 Pd    0.00065    0.01493   -0.00807
  3 Pd    0.01350    0.02418    0.01314
  4 Pd    0.00939   -0.02651    0.02393
  5 Pd    0.00517    0.00890   -0.00313
  6 Pd   -0.02652   -0.00811   -0.00399
  7 Au   -0.00057    0.02313    0.00047
  8 Pd   -0.00801    0.01422   -0.00589
  9 Pd   -0.02982   -0.00303   -0.03143
 10 Au   -0.01810   -0.00704    0.01050
 11 Au    0.01832    0.01726    0.00125
 12 Pd    0.03094    0.01977    0.03368
 13 Pd    0.01487   -0.01364    0.04605
 14 Pd    0.01106   -0.00656   -0.00015
 15 Au    0.00385   -0.00441   -0.00557
 16 Pd   -0.00233    0.00413    0.01018
 17 Pd    0.00055   -0.01158    0.02790
 18 Pd   -0.01530   -0.01027    0.00798
 19 Au    0.01818   -0.00858   -0.01055
 20 Pd    0.00909   -0.00573    0.01011
 21 Au   -0.02941    0.01278    0.00203
 22 Pd   -0.03872    0.02423   -0.00315
 23 Pd   -0.01598    0.00975   -0.03677
 24 Pd   -0.00713    0.01399   -0.00393
 25 Pd    0.01448    0.00047   -0.00198
 26 Pd   -0.02006   -0.01956   -0.02195
 27 Pd    0.00013   -0.02982    0.02170
 28 Pd    0.02127   -0.00319    0.00092
 29 Pd   -0.01270   -0.01013   -0.02846
 30 Pd    0.02369    0.01353    0.00355
 31 Pd    0.01664    0.00743    0.01550
 32 Pd    0.00908   -0.00692    0.01523
 33 Pd   -0.00826    0.01027    0.00961
 34 Au   -0.02034   -0.00279    0.00843
 35 Pd   -0.01752   -0.01390   -0.02110
 36 Pd   -0.00965    0.00885   -0.03127
 37 Pd    0.01851   -0.00913    0.00878
 38 Pd    0.00016   -0.03537    0.00485
 39 Au    0.02125   -0.00022   -0.01099
 40 Pd    0.01090   -0.01009   -0.00672
 41 Pd   -0.00873    0.01635   -0.03990
 42 Pd   -0.02711   -0.00683   -0.03571
 43 Pd   -0.01163    0.01643    0.03622
 44 Pd   -0.00821    0.00212   -0.00667
 45 Au    0.01128   -0.00427    0.00313
 46 Pd    0.00567   -0.00444   -0.00762
 47 Pd    0.00292   -0.01823    0.00114
 48 Pd    0.01677   -0.00785   -0.01041
 49 Au   -0.00576   -0.00493   -0.02326
 50 Pd    0.01069   -0.00124    0.00106
 51 Pd   -0.01480    0.02719    0.00459
 52 Pd   -0.00942    0.00699   -0.00477
 53 Pd    0.02053   -0.00651    0.03527
 54 Pd    0.03071    0.02128    0.00247
 55 Pd    0.01321   -0.00506   -0.01242
 56 Au   -0.00492   -0.00957    0.00786
 57 Pd   -0.01344   -0.01207   -0.00615
 58 Au    0.01568    0.01159   -0.01094
 59 Pd   -0.00076   -0.02624   -0.01630
 60 Pd   -0.01503    0.02217    0.02062
 61 Pd    0.01820   -0.02093    0.00714
 62 Au    0.00187    0.00463    0.01669

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.710114   -0.014819    9.951783    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.138488    2.448825    9.981250    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.545840    0.003346    9.961277    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.970416    2.438654   10.014786    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375542    3.289789   12.327123    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.974839    0.829384   12.305005    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.553848    3.299807   12.315749    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.119523    0.849959   12.310669    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526786    1.658605   14.633297    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.942050    4.123409   14.665555    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.342800    1.650737   14.644501    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.755377    4.144469   14.742599    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.251793    4.919272   16.958006    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.809036    2.424649   17.001543    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.928812    2.441789   16.951421    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.569650    4.915955    9.893037    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958755    7.375599    9.967389    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.397872    4.923188   10.018160    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.801772    7.358736    9.954216    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.240105    8.170358   12.299849    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.791472    5.699365   12.343525    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.360248    8.155545   12.290131    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.947744    5.717091   12.334484    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.362705    6.528842   14.702366    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.809951    9.011382   14.657985    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.213834    6.552074   14.633623    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.612622    9.005146   14.639251    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.356944    0.014925   16.999778    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.611804    7.384991   16.931073    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539681    0.005847   16.949327    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.817418    7.391164   16.920673    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.372415   -0.004571    9.999798    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.771167    2.467620   10.013734    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.856696   -0.020806    9.993537    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.271762    2.437324    9.866639    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.691307    3.296515   12.314616    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.267041    0.837348   12.277572    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.213560    3.289391   12.286897    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.792527    0.816700   12.278457    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.238256    1.670556   14.631999    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.650717    4.116711   14.623709    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.722682    1.661211   14.652395    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.119924    4.093644   14.616593    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.548946    4.894294   16.908545    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.132425    2.439250   16.945968    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.706000    4.893301   17.069164    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.287355    2.449348   16.983261    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.190931    4.937578    9.999688    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.630891    7.385627    9.964489    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.691177    4.932835    9.888742    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.113463    7.393338   10.001579    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.524182    8.179587   12.297464    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121395    5.733892   12.320689    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.061231    8.180436   12.305116    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.645072    5.725841   12.309596    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.043861    6.526760   14.638762    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.447515    8.978623   14.646498    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.535053    6.527455   14.632612    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.982130    9.004493   14.657707    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.716696    0.008601   16.983456    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.975891    7.353871   16.956016    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.874457    0.006201   17.006436    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.132087    7.375914   17.104724    ( 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 18:11:43  -181.089012  -3.12
iter:   2 18:14:11  -181.037414  -3.48  -2.78
iter:   3 18:16:39  -181.105081c -3.92  -2.91
iter:   4 18:19:03  -180.963967c -4.39  -2.69
iter:   5 18:21:30  -180.960786c -5.04  -3.34
iter:   6 18:23:56  -180.958918c -5.13  -3.49
iter:   7 18:26:21  -180.958130c -5.31  -3.63
iter:   8 18:28:47  -180.957944c -5.84  -3.75
iter:   9 18:31:13  -180.958195c -6.18  -3.83
iter:  10 18:33:40  -180.958742c -5.96  -3.80
iter:  11 18:36:09  -180.957718c -6.08  -3.68
iter:  12 18:38:37  -180.957641c -6.39  -4.08c
iter:  13 18:41:04  -180.957599c -6.94  -4.16c
iter:  14 18:43:31  -180.957582c -7.10  -4.21c
iter:  15 18:45:59  -180.957594c -6.92  -4.27c
iter:  16 18:48:27  -180.957493c -6.94  -4.28c
iter:  17 18:50:54  -180.957487c -7.32  -4.23c
iter:  18 18:53:23  -180.957454c -7.58c -4.55c

Converged after 18 iterations.

Dipole moment: (-34.848419, 1.606411, 0.079333) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -329.571426
Potential:      +59.295888
External:        +0.000000
XC:             +95.605901
Entropy (-ST):   -3.481581
Local:           -4.547026
--------------------------
Free energy:   -182.698245
Extrapolated:  -180.957454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51168    1.45272
  0   470     -0.48980    1.36161
  0   471     -0.48048    1.32044
  0   472     -0.46408    1.24504

  1   469     -0.45344    1.19443
  1   470     -0.44171    1.13740
  1   471     -0.43241    1.09153
  1   472     -0.41135    0.98649


Fermi level: -0.41405

No gap

Forces in eV/Ang:
  0 Pd   -0.00706    0.00777   -0.00115
  1 Pd   -0.00657   -0.00622   -0.02733
  2 Pd    0.00554    0.00771    0.00759
  3 Pd    0.00986    0.01538    0.01134
  4 Pd    0.00031   -0.00835    0.00507
  5 Pd    0.00089    0.00128   -0.00709
  6 Pd   -0.01256   -0.00640   -0.01081
  7 Au    0.00960   -0.00185   -0.02074
  8 Pd   -0.00476    0.00256    0.01804
  9 Pd   -0.01826    0.00717   -0.01271
 10 Au   -0.00117   -0.00632    0.03662
 11 Au    0.00367    0.01014    0.02064
 12 Pd    0.00738    0.00885    0.01018
 13 Pd    0.01703   -0.00517    0.00119
 14 Pd    0.00660   -0.00233   -0.01075
 15 Au   -0.00233   -0.00064    0.00468
 16 Pd   -0.00341    0.00469    0.01348
 17 Pd    0.00440   -0.01038    0.03242
 18 Pd   -0.00772   -0.00723    0.02769
 19 Au   -0.00065    0.00250   -0.02285
 20 Pd    0.00282    0.00228   -0.01587
 21 Au    0.00519    0.00892   -0.01763
 22 Pd   -0.01278    0.00398   -0.00279
 23 Pd   -0.00187   -0.00334   -0.01611
 24 Pd    0.00533   -0.00117   -0.00036
 25 Pd    0.00384    0.00128    0.02267
 26 Pd   -0.00919   -0.00580    0.00112
 27 Pd   -0.00239   -0.01752    0.00338
 28 Pd    0.01491    0.00050    0.00670
 29 Pd    0.00181    0.00092   -0.03147
 30 Pd    0.00793   -0.00383   -0.01624
 31 Pd    0.00078   -0.00204    0.02096
 32 Pd    0.00269   -0.00568    0.02003
 33 Pd   -0.00681    0.00221   -0.00438
 34 Au   -0.00765    0.00364    0.00401
 35 Pd   -0.00809    0.00188   -0.01230
 36 Pd   -0.00880   -0.00215   -0.00761
 37 Pd   -0.00063    0.00749    0.01232
 38 Pd   -0.00692   -0.00734    0.01084
 39 Au   -0.01122   -0.00536    0.01960
 40 Pd   -0.00276    0.00650   -0.00515
 41 Pd    0.00286    0.00380   -0.01542
 42 Pd    0.00504   -0.00143   -0.01141
 43 Pd   -0.00182    0.00564    0.01099
 44 Pd   -0.00302   -0.00563   -0.02072
 45 Au    0.00672   -0.00623   -0.01237
 46 Pd    0.00549   -0.00734   -0.01529
 47 Pd   -0.00387   -0.00470    0.00951
 48 Pd    0.01233    0.00118    0.00584
 49 Au   -0.00335   -0.00204   -0.01544
 50 Pd    0.00537    0.00299    0.00290
 51 Pd   -0.01288    0.01230   -0.00140
 52 Pd   -0.00472    0.00649    0.00436
 53 Pd    0.00012    0.00339    0.00065
 54 Pd    0.00551    0.00339    0.00671
 55 Pd   -0.00448   -0.00131   -0.01534
 56 Au   -0.00333    0.01094    0.02298
 57 Pd    0.01319   -0.01878    0.00632
 58 Au   -0.00530   -0.00549    0.00617
 59 Pd    0.00180   -0.01150   -0.02383
 60 Pd   -0.00300    0.01823   -0.00637
 61 Pd    0.01172   -0.00103   -0.00202
 62 Au    0.00264   -0.00150    0.00078

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    53.139    53.139   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    242.723   242.723   1.1% |
Hamiltonian:                                29.705     0.128   0.0% |
 Atomic:                                     3.192     1.927   0.0% |
  XC Correction:                             1.264     1.264   0.0% |
 Calculate atomic Hamiltonians:             19.935    19.935   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.072     0.072   0.0% |
 XC 3D grid:                                 6.373     6.373   0.0% |
LCAO initialization:                       226.551     0.399   0.0% |
 LCAO eigensolver:                           9.899     0.004   0.0% |
  Calculate projections:                     0.143     0.143   0.0% |
  DenseAtomicCorrection:                     0.125     0.125   0.0% |
  Distribute overlap matrix:                 0.030     0.030   0.0% |
  Orbital Layouts:                           1.749     1.749   0.0% |
  Potential matrix:                          7.738     7.738   0.0% |
  Sum over cells:                            0.111     0.111   0.0% |
 LCAO to grid:                             214.069   214.069   1.0% |
 Set positions (LCAO WFS):                   2.185     0.503   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.248     1.248   0.0% |
  ST tci:                                    0.346     0.346   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                0.948     0.948   0.0% |
Redistribute:                                0.088     0.088   0.0% |
SCF-cycle:                               21021.678   956.788   4.4% |-|
 Davidson:                               17864.351  3494.669  16.1% |-----|
  Apply H:                                1484.818  1455.082   6.7% |--|
   HMM T:                                   29.736    29.736   0.1% |
  Subspace diag:                          2897.197     0.047   0.0% |
   calc_h_matrix:                         2067.671   545.228   2.5% ||
    Apply H:                              1522.443  1488.167   6.9% |--|
     HMM T:                                 34.276    34.276   0.2% |
   diagonalize:                             56.773    56.773   0.3% |
   rotate_psi:                             772.706   772.706   3.6% ||
  calc. matrices:                         6391.932  3368.565  15.5% |-----|
   Apply H:                               3023.367  2960.030  13.6% |----|
    HMM T:                                  63.337    63.337   0.3% |
  diagonalize:                            2030.846  2030.846   9.4% |---|
  rotate_psi:                             1564.888  1564.888   7.2% |--|
 Density:                                 1420.092     0.009   0.0% |
  Atomic density matrices:                   3.259     3.259   0.0% |
  Mix:                                     527.727   527.727   2.4% ||
  Multipole moments:                         0.162     0.162   0.0% |
  Pseudo density:                          888.934   888.926   4.1% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              713.595     3.002   0.0% |
  Atomic:                                  167.359   137.827   0.6% |
   XC Correction:                           29.531    29.531   0.1% |
  Calculate atomic Hamiltonians:           398.893   398.893   1.8% ||
  Communicate:                               0.048     0.048   0.0% |
  Poisson:                                   1.663     1.663   0.0% |
  XC 3D grid:                              142.629   142.629   0.7% |
 Orthonormalize:                            66.852     0.004   0.0% |
  calc_s_matrix:                            12.371    12.371   0.1% |
  inverse-cholesky:                          0.850     0.850   0.0% |
  projections:                              36.137    36.137   0.2% |
  rotate_psi_s:                             17.491    17.491   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     112.217   112.217   0.5% |
-------------------------------------------------------------------
Total:                                             21687.050 100.0%

Memory usage: 2.04 GiB
Date: Mon Mar 27 18:54:03 2023
