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

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 17:24:26 2023
Arch:   x86_64
Pid:    90754
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: 251.65 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 64
Number of atomic orbitals: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 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 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Au     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 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     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 17:32:20  -239.187557
iter:   2 17:35:06  -222.191158  -1.33  -1.20
iter:   3 17:37:49  -207.910490  -1.25  -1.27
iter:   4 17:40:34  -214.092628  -0.73  -1.37
iter:   5 17:43:21  -196.600670  -1.36  -1.55
iter:   6 17:46:06  -189.345567  -2.11  -1.76
iter:   7 17:48:54  -187.496677  -2.16  -1.83
iter:   8 17:51:40  -187.234492  -2.43  -1.87
iter:   9 17:54:27  -185.562989  -2.26  -1.94
iter:  10 17:57:14  -185.212006  -2.81  -2.08
iter:  11 17:59:57  -185.145012c -2.75  -2.14
iter:  12 18:02:38  -184.946561c -3.36  -2.24
iter:  13 18:05:25  -184.784848c -3.15  -2.31
iter:  14 18:08:11  -184.704806c -3.33  -2.48
iter:  15 18:10:59  -184.649459c -3.55  -2.60
iter:  16 18:13:42  -184.649847c -4.01  -2.76
iter:  17 18:16:33  -184.649022c -4.24  -2.80
iter:  18 18:19:18  -184.625039c -4.32  -2.83
iter:  19 18:21:59  -184.612935c -4.29  -2.96
iter:  20 18:24:40  -184.609912c -4.80  -3.11
iter:  21 18:27:14  -184.607721c -5.11  -3.20
iter:  22 18:29:59  -184.607235c -5.12  -3.29
iter:  23 18:32:43  -184.612091c -5.18  -3.35
iter:  24 18:35:25  -184.606457c -5.33  -3.29
iter:  25 18:38:08  -184.605900c -5.69  -3.52
iter:  26 18:40:50  -184.605999c -5.85  -3.61
iter:  27 18:43:31  -184.605771c -6.24  -3.67
iter:  28 18:46:12  -184.605745c -6.10  -3.71
iter:  29 18:48:54  -184.606247c -6.34  -3.75
iter:  30 18:51:37  -184.605972c -6.47  -3.74
iter:  31 18:54:20  -184.605954c -6.68  -3.80
iter:  32 18:57:03  -184.606154c -6.60  -3.84
iter:  33 18:59:45  -184.606125c -6.60  -3.92
iter:  34 19:02:29  -184.606096c -6.72  -3.96
iter:  35 19:05:14  -184.606273c -6.96  -4.08c
iter:  36 19:07:50  -184.606130c -7.08  -4.05c
iter:  37 19:10:31  -184.606074c -7.38  -4.15c
iter:  38 19:13:12  -184.606031c -7.18  -4.23c
iter:  39 19:15:53  -184.605979c -7.37  -4.33c
iter:  40 19:18:35  -184.605917c -7.52c -4.37c

Converged after 40 iterations.

Dipole moment: (-31.271675, 2.718384, 0.005936) |e|*Ang

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

Kinetic:       -304.622574
Potential:      +33.719727
External:        +0.000000
XC:             +92.558744
Entropy (-ST):   -3.550944
Local:           -4.486342
--------------------------
Free energy:   -186.381389
Extrapolated:  -184.605917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44919    1.44497
  0   478     -0.44129    1.41274
  0   479     -0.41051    1.27755
  0   480     -0.40141    1.23506

  1   477     -0.38397    1.15116
  1   478     -0.37343    1.09928
  1   479     -0.36259    1.04540
  1   480     -0.34207    0.94288


Fermi level: -0.35350

No gap

Forces in eV/Ang:
  0 Pd   -0.00025    0.07134   -0.11280
  1 Au    0.12553   -0.08649   -0.62393
  2 Pd    0.10080   -0.08771    0.08404
  3 Pd    0.13594    0.03102    0.09200
  4 Pd    0.03687    0.00644    0.03881
  5 Pd    0.08097    0.05012   -0.24289
  6 Pd    0.39052   -0.01695    0.08037
  7 Pd    0.08942   -0.15604    0.06123
  8 Au   -0.10034    0.14900   -0.00603
  9 Pd    0.22073    0.06724   -0.17587
 10 Pd    0.14289    0.31584   -0.09711
 11 Pd   -0.08083   -0.13967   -0.07766
 12 Pd   -0.01857   -0.09290    0.01583
 13 Pd   -0.09043    0.14613   -0.07218
 14 Pd    0.11222   -0.03415   -0.06563
 15 Pd    0.16468   -0.05629    0.07135
 16 Pd    0.17220   -0.14707   -0.15406
 17 Au    0.21337   -0.13570   -0.85125
 18 Pd    0.04089   -0.14909    0.06240
 19 Pd    0.20020   -0.06517   -0.05063
 20 Pd    0.07631    0.01058   -0.25727
 21 Pd    0.03976   -0.20484   -0.06442
 22 Au    0.38058    0.09508    0.20165
 23 Pd    0.21070   -0.45216    0.24743
 24 Pd   -0.12167   -0.08044    0.08119
 25 Pd   -0.25973    0.04558    0.11079
 26 Au   -0.09332   -0.21137    0.00975
 27 Au   -0.00923   -0.00140    0.01036
 28 Pd   -0.12479    0.09178    0.19749
 29 Pd    0.06115   -0.05222    0.17834
 30 Pd   -0.08020   -0.01348    0.18146
 31 Pd   -0.11670    0.04515    0.04181
 32 Pd   -0.07846    0.11961    0.08651
 33 Pd    0.00763    0.00874    0.13904
 34 Pd   -0.01135    0.33453   -0.09527
 35 Pd   -0.22610   -0.05541   -0.04203
 36 Au   -0.29353   -0.10015    0.19341
 37 Pd   -0.09041    0.19958    0.08622
 38 Pd   -0.18455   -0.03058    0.03867
 39 Pd   -0.08217    0.29783   -0.08606
 40 Pd    0.07437    0.28738   -0.21118
 41 Pd   -0.01419   -0.12487    0.10208
 42 Pd   -0.14804   -0.05069    0.08277
 43 Pd   -0.11201    0.02800    0.09316
 44 Au    0.00078    0.03236    0.44367
 45 Pd   -0.16233   -0.09934    0.03751
 46 Pd   -0.11974   -0.01834   -0.07878
 47 Pd    0.07790    0.13039   -0.09948
 48 Pd   -0.01891    0.02814    0.12098
 49 Pd   -0.15215   -0.00348    0.07482
 50 Pd   -0.20192    0.04340   -0.21027
 51 Au   -0.31321    0.07017   -0.82777
 52 Au   -0.00573    0.32461    0.26177
 53 Au   -0.03184   -0.18083    0.25185
 54 Pd   -0.33358    0.13383   -0.11521
 55 Pd   -0.21800    0.07882   -0.07908
 56 Pd    0.04507   -0.23231    0.10064
 57 Au   -0.05104    0.00162   -0.00290
 58 Pd    0.14249   -0.12441    0.08359
 59 Pd    0.29199    0.03665    0.08900
 60 Pd    0.13358   -0.03267   -0.04810
 61 Pd    0.18009   -0.00149   -0.04464
 62 Au    0.11016    0.06697    0.60653
 63 Pd   -0.12465   -0.11045    0.09100

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702246    0.007134    9.988720    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.133589    2.448723    9.937607    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549881   -0.008771   10.008404    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.972159    2.460474   10.009200    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381016    3.277140   12.320714    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966662    0.824136   12.292543    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.578853    3.274801   12.324869    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129978    0.803520   12.322955    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.529766    1.653148   14.633063    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.980638    4.102344   14.616079    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.391618    1.669832   14.623954    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.788011    4.081653   14.625899    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213002    4.905454   16.952081    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787051    2.471985   16.943280    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.388551    4.911329   16.943934    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.975033    2.451743   16.957632    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.557021    4.900037    9.984594    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.979902    7.358547    9.914875    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.381419    4.899835   10.006240    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.816114    7.365599    9.994937    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.222489    8.192298   12.291106    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800070    5.713384   12.310390    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.415388    8.200748   12.336998    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.979635    5.688652   12.341575    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.365163    6.544948   14.641784    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.770120    9.014922   14.644745    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.205526    6.531855   14.634640    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.632700    9.010225   14.634701    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.364850    0.009178   16.970246    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639737    7.366894   16.968332    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.531781   -0.001348   16.968644    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.784424    7.376631   16.954679    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.369483    0.011961   10.008651    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796857    2.458246   10.013904    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.863608    0.033453    9.990473    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.260897    2.451831    9.995797    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.672919    3.266481   12.336173    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.274467    0.839082   12.325454    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.196404    3.273438   12.320700    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.787876    0.848907   12.308227    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.222295    1.666986   14.612547    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632204    4.083133   14.643873    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.687468    1.633179   14.641942    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109835    4.098420   14.642982    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539878    4.917980   16.994865    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.104803    2.447438   16.954249    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.690297    4.912910   16.942620    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.291297    2.470411   16.940550    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.212968    4.917558   10.012098    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.618408    7.371769   10.007482    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.682080    4.919084    9.978973    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.089715    7.379134    9.917223    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539228    8.223701   12.343009    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.117852    5.715785   12.342017    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.019029    8.204623   12.305312    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.611822    5.741750   12.308925    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056894    6.529762   14.643729    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.466048    9.010527   14.633375    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.554050    6.540551   14.642024    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.987764    9.014029   14.642565    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.715630   -0.003267   16.945687    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.976574    7.371967   16.946033    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.875759    0.006697   17.011151    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.108571    7.361071   16.959597    ( 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 19:22:30  -193.986140  -1.46
iter:   2 19:25:14  -190.480328  -1.68  -1.88
iter:   3 19:27:59  -192.880730  -2.08  -1.99
iter:   4 19:30:37  -186.190685  -2.45  -1.89
iter:   5 19:33:19  -185.318488  -3.13  -2.25
iter:   6 19:36:04  -185.171461  -3.26  -2.48
iter:   7 19:38:49  -184.985897c -3.46  -2.53
iter:   8 19:41:37  -184.956093c -3.81  -2.77
iter:   9 19:44:26  -184.944616c -3.87  -2.88
iter:  10 19:47:14  -184.936375c -4.42  -2.98
iter:  11 19:50:01  -184.934234c -4.82  -3.08
iter:  12 19:52:48  -184.945051c -4.88  -3.14
iter:  13 19:55:34  -184.928967c -4.81  -3.04
iter:  14 19:58:21  -184.927865c -4.95  -3.27
iter:  15 20:01:09  -184.927040c -5.37  -3.39
iter:  16 20:03:56  -184.927431c -5.67  -3.44
iter:  17 20:06:42  -184.926997c -5.60  -3.48
iter:  18 20:09:27  -184.931149c -5.40  -3.54
iter:  19 20:12:21  -184.926155c -5.59  -3.37
iter:  20 20:15:05  -184.925911c -6.02  -3.69
iter:  21 20:17:37  -184.925592c -6.13  -3.77
iter:  22 20:20:12  -184.925992c -6.16  -3.86
iter:  23 20:22:46  -184.925723c -6.23  -3.86
iter:  24 20:25:22  -184.925998c -6.24  -3.99
iter:  25 20:27:48  -184.925752c -6.70  -3.92
iter:  26 20:30:25  -184.925771c -7.19  -4.08c
iter:  27 20:33:00  -184.925776c -6.96  -4.15c
iter:  28 20:35:33  -184.925931c -7.11  -4.22c
iter:  29 20:38:08  -184.925901c -7.32  -4.27c
iter:  30 20:40:44  -184.925957c -7.55c -4.37c

Converged after 30 iterations.

Dipole moment: (-36.866395, 0.624800, 0.013849) |e|*Ang

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

Kinetic:       -319.723788
Potential:      +46.352502
External:        +0.000000
XC:             +94.675173
Entropy (-ST):   -3.557001
Local:           -4.451344
--------------------------
Free energy:   -186.704458
Extrapolated:  -184.925957

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45458    1.44096
  0   478     -0.44859    1.41653
  0   479     -0.41546    1.27090
  0   480     -0.40533    1.22335

  1   477     -0.39083    1.15344
  1   478     -0.37979    1.09914
  1   479     -0.36816    1.04129
  1   480     -0.34727    0.93693


Fermi level: -0.35990

No gap

Forces in eV/Ang:
  0 Pd   -0.01970    0.00690    0.00342
  1 Au    0.00280    0.01494   -0.18687
  2 Pd    0.03421   -0.01381    0.00185
  3 Pd    0.08449    0.02118    0.01482
  4 Pd    0.07594   -0.03636   -0.02895
  5 Pd    0.01537    0.05540    0.00655
  6 Pd   -0.01391   -0.08311   -0.07183
  7 Pd    0.06012    0.11357   -0.05869
  8 Au    0.01741    0.01950    0.05573
  9 Pd    0.01237   -0.00457    0.13866
 10 Pd    0.00193    0.02894   -0.03740
 11 Pd    0.00457    0.01053   -0.03546
 12 Pd   -0.02700   -0.03691    0.01366
 13 Pd    0.00907    0.02706   -0.05119
 14 Pd    0.04253   -0.02189   -0.04640
 15 Pd    0.03345    0.00427   -0.01133
 16 Pd    0.01869    0.00328   -0.00692
 17 Au   -0.00540   -0.00716   -0.20429
 18 Pd    0.04779   -0.07651    0.02903
 19 Pd    0.04230   -0.04885   -0.03191
 20 Pd    0.02741   -0.01732    0.02329
 21 Pd   -0.01796   -0.05883   -0.00998
 22 Au   -0.07723   -0.12929   -0.17613
 23 Pd    0.06395    0.09362   -0.08144
 24 Pd    0.01868   -0.05322    0.02487
 25 Pd    0.08763   -0.00619    0.12184
 26 Au   -0.06199   -0.00495    0.02486
 27 Au   -0.10179    0.03342    0.05139
 28 Pd   -0.02460    0.04972    0.06324
 29 Pd   -0.01637   -0.02150    0.06679
 30 Pd   -0.02357   -0.01156    0.06529
 31 Pd   -0.00504    0.00122    0.01820
 32 Pd   -0.00634    0.06240   -0.00720
 33 Pd   -0.01776    0.04989    0.03801
 34 Pd   -0.00577    0.02905   -0.01154
 35 Pd   -0.05632    0.02448   -0.01113
 36 Au    0.05319   -0.05136   -0.15026
 37 Pd   -0.01251    0.01198   -0.00501
 38 Pd   -0.09186    0.06135   -0.00914
 39 Pd   -0.06415    0.08968   -0.00997
 40 Pd   -0.00293   -0.02697    0.04154
 41 Pd   -0.06600   -0.00408    0.02822
 42 Pd   -0.03489   -0.01903    0.04280
 43 Pd    0.03407   -0.05099    0.14705
 44 Au    0.03062   -0.06138    0.21760
 45 Pd   -0.04931   -0.02554    0.03536
 46 Pd   -0.05769   -0.02523    0.01505
 47 Pd   -0.00405    0.02811   -0.02465
 48 Pd   -0.02329   -0.02744    0.04045
 49 Pd   -0.06323   -0.01575   -0.04907
 50 Pd   -0.05126   -0.04050   -0.02641
 51 Au    0.02597    0.01522   -0.25467
 52 Au    0.06180   -0.08951   -0.28562
 53 Au    0.02782    0.09654   -0.19431
 54 Pd    0.01695   -0.02817   -0.10751
 55 Pd   -0.05027   -0.00840   -0.00610
 56 Pd   -0.04533   -0.04129    0.03081
 57 Au    0.03768    0.10217    0.19225
 58 Pd    0.06671   -0.04683    0.10467
 59 Pd   -0.03897    0.07102    0.14581
 60 Pd    0.04870    0.00910    0.06187
 61 Pd    0.05068    0.00843   -0.00104
 62 Au    0.00842    0.05264    0.22049
 63 Pd   -0.03386   -0.00169    0.03687

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700017    0.009110    9.987216    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.136010    2.448960    9.906043    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.555434   -0.011801   10.010021    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983980    2.463387   10.012415    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390212    3.273141   12.318095    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969755    0.831233   12.289212    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.583827    3.265130   12.318103    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.138268    0.813732   12.317352    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.530050    1.657848   14.639256    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.985736    4.102955   14.628792    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.394231    1.678394   14.618102    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787173    4.080502   14.620592    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.209641    4.899728   16.953889    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.786560    2.477491   16.936289    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.395236    4.908285   16.937593    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.981571    2.451281   16.957548    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.562018    4.897943    9.981230    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.982868    7.355463    9.877533    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.387501    4.888695   10.010566    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.824246    7.358989    9.990484    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.226863    8.190520   12.289424    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798708    5.703306   12.308183    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.413043    8.187739   12.320484    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.990390    5.691648   12.336524    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.365233    6.537589   14.645954    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.775665    9.014987   14.660363    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.196960    6.527753   14.637612    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.621049    9.013975   14.640678    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.359980    0.016332   16.980699    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638913    7.363591   16.978864    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.527774   -0.002880   16.979060    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.781898    7.377526   16.957436    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.367452    0.021013   10.009288    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794979    2.464027   10.020527    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.862766    0.042341    9.987572    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.250746    2.453667    9.993835    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.674007    3.259001   12.322444    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.271539    0.843780   12.326333    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.182935    3.279854   12.320315    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.779253    0.864029   12.305659    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.223211    1.668756   14.613700    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.624511    4.080579   14.648771    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.681045    1.630180   14.648163    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111806    4.093131   14.661152    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.543349    4.911590   17.026879    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.096513    2.442888   16.958872    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.681774    4.909753   16.943000    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.292145    2.475771   16.936099    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.210020    4.914931   10.018694    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.608716    7.369931   10.003193    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.672906    4.915237    9.972466    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.087399    7.382028    9.874586    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.546112    8.219032   12.315136    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.120461    5.723658   12.324292    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.015352    8.203684   12.291238    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.602490    5.742123   12.306910    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052530    6.521204   14.648896    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.469448    9.022094   14.655041    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.563973    6.533177   14.655247    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.988257    9.022664   14.660526    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.723370   -0.002786   16.951869    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.985317    7.372894   16.945168    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.878557    0.013764   17.046220    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.102657    7.359029   16.965287    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:44:37  -188.110701  -2.09
iter:   2 20:47:15  -192.327277  -2.02  -2.08
iter:   3 20:49:52  -187.223386  -2.35  -1.93
iter:   4 20:52:26  -185.227548  -3.18  -2.17
iter:   5 20:55:03  -185.035628  -3.76  -2.63
iter:   6 20:57:39  -185.010400c -4.03  -2.90
iter:   7 21:00:13  -184.998757c -4.49  -3.00
iter:   8 21:02:50  -184.991188c -4.29  -3.11
iter:   9 21:05:27  -184.990431c -4.77  -3.27
iter:  10 21:07:53  -184.991231c -5.17  -3.33
iter:  11 21:10:27  -184.987826c -5.62  -3.33
iter:  12 21:12:59  -184.987181c -5.60  -3.46
iter:  13 21:15:30  -184.985923c -5.35  -3.60
iter:  14 21:18:04  -184.986593c -6.02  -3.72
iter:  15 21:20:35  -184.986061c -6.24  -3.80
iter:  16 21:23:10  -184.986255c -6.11  -3.81
iter:  17 21:25:40  -184.986243c -6.19  -3.81
iter:  18 21:28:11  -184.985847c -6.24  -3.84
iter:  19 21:30:41  -184.985708c -6.53  -4.13c
iter:  20 21:33:13  -184.985940c -6.58  -4.28c
iter:  21 21:35:43  -184.985768c -7.22  -4.37c
iter:  22 21:38:14  -184.985840c -7.24  -4.48c
iter:  23 21:40:45  -184.985870c -7.33  -4.48c
iter:  24 21:43:15  -184.985875c -7.84c -4.55c

Converged after 24 iterations.

Dipole moment: (-38.266701, -0.008791, 0.014363) |e|*Ang

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

Kinetic:       -324.724188
Potential:      +50.437069
External:        +0.000000
XC:             +95.636157
Entropy (-ST):   -3.557630
Local:           -4.556098
--------------------------
Free energy:   -186.764689
Extrapolated:  -184.985875

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45864    1.43889
  0   478     -0.45220    1.41253
  0   479     -0.41927    1.26737
  0   480     -0.40978    1.22278

  1   477     -0.39559    1.15438
  1   478     -0.38367    1.09573
  1   479     -0.37289    1.04212
  1   480     -0.35162    0.93587


Fermi level: -0.36446

No gap

Forces in eV/Ang:
  0 Pd   -0.00538   -0.00045    0.01928
  1 Au   -0.00294    0.01359   -0.10313
  2 Pd   -0.00452    0.01878   -0.01852
  3 Pd    0.00732    0.01106   -0.04405
  4 Pd   -0.05385    0.03446    0.02949
  5 Pd   -0.01425   -0.01686    0.08456
  6 Pd   -0.07518    0.03670   -0.02908
  7 Pd   -0.00881    0.01596   -0.03038
  8 Au    0.00959   -0.00602    0.03898
  9 Pd   -0.06725   -0.00553    0.06046
 10 Pd   -0.04236   -0.06542    0.01473
 11 Pd    0.02038    0.02339   -0.00403
 12 Pd   -0.02278    0.00615    0.03678
 13 Pd    0.02601   -0.02149   -0.01611
 14 Pd    0.01643   -0.00023    0.02362
 15 Pd   -0.01315   -0.00563    0.01604
 16 Pd   -0.01266    0.02454   -0.00169
 17 Au   -0.00959   -0.00229   -0.12724
 18 Pd    0.01124    0.00774   -0.02682
 19 Pd   -0.02333   -0.02731   -0.03996
 20 Pd   -0.04359    0.00806    0.08665
 21 Pd   -0.01977    0.04863    0.02210
 22 Au   -0.04116    0.00628   -0.03059
 23 Pd   -0.03948    0.06780   -0.07429
 24 Pd    0.02783    0.04445   -0.03989
 25 Pd    0.00796   -0.01423   -0.04857
 26 Au    0.00021    0.03927    0.02386
 27 Au    0.04227   -0.01043    0.01802
 28 Pd   -0.00737    0.01909    0.03133
 29 Pd   -0.03302   -0.00207    0.02308
 30 Pd    0.01716    0.00866    0.07251
 31 Pd    0.03056   -0.02352    0.05083
 32 Pd    0.02459    0.00261   -0.04542
 33 Pd    0.01278    0.01402   -0.06706
 34 Pd   -0.01407   -0.02669   -0.02037
 35 Pd   -0.00331    0.02395   -0.02199
 36 Au    0.08393    0.05589   -0.05155
 37 Pd    0.00045   -0.06488    0.00638
 38 Pd    0.07044    0.01537    0.02124
 39 Pd    0.02899   -0.11862    0.05396
 40 Pd   -0.02105   -0.07412    0.06732
 41 Pd    0.00013    0.00593   -0.07461
 42 Pd    0.03123    0.00832   -0.03399
 43 Pd    0.02511    0.01813   -0.01105
 44 Au    0.00379   -0.02960    0.14446
 45 Pd    0.00480   -0.00544    0.06507
 46 Pd   -0.00940   -0.00698    0.05694
 47 Pd   -0.02587   -0.01672    0.03565
 48 Pd   -0.00291   -0.02151   -0.03144
 49 Pd    0.01766   -0.02181   -0.07579
 50 Pd    0.00136   -0.01952   -0.00913
 51 Au    0.02218    0.00565   -0.14294
 52 Au   -0.03575   -0.03928   -0.07028
 53 Au    0.01853    0.02757   -0.07039
 54 Pd    0.12855   -0.01384    0.01050
 55 Pd    0.05101   -0.04001    0.03498
 56 Pd   -0.00168    0.05252   -0.04529
 57 Au    0.04193   -0.01816   -0.00878
 58 Pd   -0.04068    0.01668   -0.00218
 59 Pd   -0.08240   -0.01133   -0.01448
 60 Pd   -0.00292    0.01682    0.10680
 61 Pd   -0.01275    0.00339    0.04255
 62 Au   -0.00585    0.02222    0.13789
 63 Pd    0.00790    0.00558    0.02786

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.698613    0.010074    9.988461    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.137091    2.450246    9.879948    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.557273   -0.011013   10.008767    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.989539    2.465850   10.008692    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387087    3.275929   12.320914    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969498    0.831878   12.297007    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.578428    3.266140   12.312713    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.140471    0.818362   12.312110    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.530807    1.659451   14.645994    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.980504    4.102827   14.639495    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.390750    1.675021   14.617399    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.788932    4.082229   14.617927    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205685    4.898062   16.958977    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789062    2.477506   16.931633    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.400019    4.907056   16.937938    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.983024    2.450179   16.959782    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.563041    4.899449    9.979137    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.983765    7.353482    9.845490    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.391114    4.885104   10.009135    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.825197    7.353159    9.983948    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.223513    8.190928   12.297961    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796075    5.704693   12.309761    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.409170    8.184519   12.312181    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.990355    5.698580   12.327125    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.367993    6.540004   14.643001    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.777246    9.013529   14.660414    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.193616    6.530026   14.641523    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.622087    9.014000   14.644917    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.356837    0.021494   16.988959    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.634983    7.361965   16.986073    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.528071   -0.002432   16.992150    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.784125    7.375239   16.964651    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.369318    0.024987   10.004496    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795904    2.467714   10.015442    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.860743    0.043799    9.983690    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.245798    2.456885    9.990336    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.682986    3.262648   12.312544    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.270158    0.838593   12.327812    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.185873    3.283728   12.322910    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.779383    0.856445   12.310815    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.221367    1.661894   14.621115    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.621838    4.079813   14.642018    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.681873    1.629907   14.646621    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114935    4.093631   14.666471    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.544988    4.906034   17.057192    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.093477    2.440208   16.968403    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.677169    4.907755   16.949552    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.289719    2.476230   16.938361    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.208576    4.911602   10.017770    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.606789    7.366683    9.993039    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.668966    4.911804    9.968141    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.087744    7.384029    9.838975    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.544157    8.214319   12.298513    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.123409    5.728759   12.311063    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.027846    8.202359   12.287141    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.604352    5.737850   12.310021    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051061    6.523441   14.645732    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.475369    9.023871   14.661355    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.563182    6.532057   14.659894    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.979992    9.024429   14.665343    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.726304   -0.000771   16.966503    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.987643    7.373608   16.949742    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.879344    0.019150   17.077578    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.100984    7.358466   16.970995    ( 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 21:47:00  -185.629533  -2.65
iter:   2 21:49:30  -185.238001  -2.80  -2.40
iter:   3 21:52:00  -185.222736c -3.68  -2.72
iter:   4 21:54:31  -185.034541c -4.20  -2.62
iter:   5 21:57:04  -185.026414c -4.68  -3.09
iter:   6 21:59:34  -185.022047c -4.66  -3.24
iter:   7 22:02:05  -185.021406c -5.14  -3.41
iter:   8 22:04:33  -185.020194c -5.37  -3.49
iter:   9 22:07:03  -185.020718c -5.90  -3.58
iter:  10 22:09:33  -185.024746c -5.56  -3.61
iter:  11 22:12:01  -185.019987c -5.61  -3.40
iter:  12 22:14:32  -185.019664c -5.98  -3.78
iter:  13 22:17:01  -185.019630c -6.50  -3.95
iter:  14 22:19:32  -185.019436c -6.70  -4.01c
iter:  15 22:22:01  -185.019569c -6.45  -4.09c
iter:  16 22:24:28  -185.019488c -6.45  -4.15c
iter:  17 22:26:59  -185.019238c -6.86  -4.02c
iter:  18 22:29:29  -185.019199c -7.25  -4.36c
iter:  19 22:32:00  -185.019208c -7.57c -4.47c

Converged after 19 iterations.

Dipole moment: (-39.181932, -1.241581, 0.015472) |e|*Ang

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

Kinetic:       -332.602855
Potential:      +57.065989
External:        +0.000000
XC:             +96.848366
Entropy (-ST):   -3.550029
Local:           -4.555693
--------------------------
Free energy:   -186.794222
Extrapolated:  -185.019208

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46280    1.43758
  0   478     -0.45582    1.40891
  0   479     -0.42256    1.26179
  0   480     -0.41356    1.21940

  1   477     -0.39978    1.15289
  1   478     -0.38693    1.08963
  1   479     -0.37749    1.04264
  1   480     -0.35539    0.93228


Fermi level: -0.36896

No gap

Forces in eV/Ang:
  0 Pd    0.00056    0.00155    0.00634
  1 Au   -0.00038   -0.00251   -0.04354
  2 Pd   -0.00135    0.00555    0.00857
  3 Pd   -0.02250   -0.00783   -0.01953
  4 Pd   -0.04678    0.00998    0.03199
  5 Pd   -0.01120   -0.03156    0.02829
  6 Pd   -0.03911    0.03329   -0.00797
  7 Pd   -0.02226    0.00051   -0.02034
  8 Au   -0.02803   -0.02612    0.01459
  9 Pd   -0.06011    0.03902    0.00748
 10 Pd   -0.02150   -0.03623    0.01991
 11 Pd   -0.00995   -0.00126    0.00012
 12 Pd    0.00551    0.00758    0.02317
 13 Pd    0.00599   -0.02246    0.00822
 14 Pd   -0.01174    0.00999    0.02601
 15 Pd   -0.00979    0.00118    0.04017
 16 Pd   -0.01284    0.01566   -0.02945
 17 Au   -0.00175    0.01325   -0.06761
 18 Pd   -0.01152    0.02920   -0.03421
 19 Pd   -0.01589    0.00695   -0.01577
 20 Pd    0.01304    0.00075    0.00837
 21 Pd    0.00573    0.05046    0.00654
 22 Au   -0.04066    0.04605   -0.00580
 23 Pd   -0.05484    0.03000   -0.02744
 24 Pd   -0.02994    0.04748   -0.01834
 25 Pd   -0.04685    0.02619   -0.02194
 26 Au    0.04489    0.02232    0.02490
 27 Au    0.05906   -0.02517    0.02244
 28 Pd    0.01571   -0.01570    0.01800
 29 Pd   -0.00567    0.00300    0.00429
 30 Pd    0.01333    0.00054    0.03771
 31 Pd    0.01047   -0.00298    0.03924
 32 Pd    0.00538   -0.01762   -0.01180
 33 Pd    0.01177   -0.01939   -0.02329
 34 Pd   -0.00157   -0.01989   -0.02632
 35 Pd    0.02076   -0.00786   -0.00643
 36 Au    0.04969   -0.00332   -0.00990
 37 Pd    0.01485   -0.01020    0.00590
 38 Pd    0.05251   -0.06032    0.01321
 39 Pd    0.03145   -0.04713    0.01440
 40 Pd   -0.00041   -0.04710    0.04156
 41 Pd    0.04308   -0.00011   -0.03163
 42 Pd    0.03271    0.00682   -0.02738
 43 Pd    0.00757    0.05744   -0.01110
 44 Au   -0.01412    0.01273    0.04647
 45 Pd    0.00378    0.00882    0.03819
 46 Pd    0.00623    0.00596    0.01251
 47 Pd   -0.00710   -0.00767    0.02059
 48 Pd    0.00838    0.00446   -0.02998
 49 Pd    0.02867    0.00208    0.00066
 50 Pd    0.02033    0.01261   -0.02921
 51 Au   -0.00329   -0.00490   -0.07104
 52 Au   -0.00721   -0.03661   -0.02066
 53 Au    0.00577    0.01901   -0.00763
 54 Pd    0.03713   -0.01589   -0.02187
 55 Pd    0.04436    0.02857    0.00633
 56 Pd    0.02260    0.03285   -0.02344
 57 Au    0.02644   -0.05388    0.01219
 58 Pd   -0.04204   -0.00680   -0.00091
 59 Pd   -0.02776   -0.03012   -0.00514
 60 Pd   -0.01808   -0.00458    0.03585
 61 Pd   -0.02736    0.00079    0.01802
 62 Au   -0.01285   -0.02743    0.05709
 63 Pd    0.01255    0.00138    0.00564

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.697810    0.011035    9.989456    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.137900    2.450272    9.858674    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.558813   -0.010591   10.010069    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.990277    2.466008   10.005291    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380935    3.277448   12.326115    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968379    0.828743   12.302896    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.571982    3.269499   12.308481    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.139487    0.821928   12.306267    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.526771    1.656958   14.651541    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.970870    4.108914   14.646461    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387007    1.670356   14.618980    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787733    4.082269   14.616011    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204635    4.897495   16.964429    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790599    2.475269   16.930012    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.401086    4.907569   16.940672    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.983380    2.449919   16.966603    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.562479    4.901816    9.973250    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.984449    7.354234    9.817474    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.391719    4.886119   10.004397    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.824815    7.351074    9.978631    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.225454    8.190793   12.301363    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795891    5.710658   12.310751    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.401397    8.187900   12.305394    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.984266    5.705749   12.319122    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.364209    6.546427   14.640211    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.771636    9.017132   14.660387    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.197666    6.533201   14.647132    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.628989    9.010941   14.650882    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.357246    0.022161   16.996435    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632785    7.361230   16.991148    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.529336   -0.002543   17.004076    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.785830    7.374301   16.973406    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.370250    0.025412   10.001417    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.797589    2.467063   10.011790    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.859719    0.043151    9.977862    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.245301    2.457012    9.987882    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.693425    3.261623   12.305237    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.271379    0.836528   12.329365    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.191905    3.276985   12.325637    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.782402    0.850231   12.313994    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.220968    1.653084   14.629878    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.626016    4.078995   14.636218    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.685737    1.630225   14.643300    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117412    4.101474   14.670210    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.544045    4.904990   17.080218    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.091360    2.439774   16.978081    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.674922    4.907403   16.953481    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.288108    2.476356   16.941226    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.208804    4.910747   10.014324    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.608523    7.365645    9.989229    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.668918    4.911913    9.960946    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.086768    7.384504    9.808261    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.543918    8.206412   12.284593    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.125712    5.734799   12.302286    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.036394    8.199370   12.279573    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.609677    5.741053   12.311472    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053179    6.527275   14.642313    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.481887    9.018582   14.669667    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.558635    6.529094   14.663948    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.973459    9.022168   14.669799    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.726076   -0.000780   16.977649    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.986037    7.374136   16.953673    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.878230    0.018062   17.103232    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.101127    7.358048   16.974785    ( 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 22:35:44  -185.713064  -2.66
iter:   2 22:38:16  -185.577588  -2.71  -2.39
iter:   3 22:40:49  -185.829084c -3.21  -2.52
iter:   4 22:43:22  -185.049587  -3.79  -2.35
iter:   5 22:45:54  -185.044261  -4.69  -3.10
iter:   6 22:48:45  -185.038149c -4.68  -3.19
iter:   7 22:51:26  -185.035802c -4.99  -3.34
iter:   8 22:54:05  -185.034990c -5.22  -3.48
iter:   9 22:56:46  -185.034896c -5.82  -3.58
iter:  10 22:59:26  -185.036807c -5.72  -3.61
iter:  11 23:02:32  -185.034684c -5.68  -3.50
iter:  12 23:05:12  -185.034297c -5.98  -3.80
iter:  13 23:07:53  -185.034256c -6.37  -3.98
iter:  14 23:10:34  -185.034124c -6.82  -4.03c
iter:  15 23:13:14  -185.033998c -6.74  -4.10c
iter:  16 23:15:54  -185.034136c -6.74  -4.09c
iter:  17 23:18:32  -185.033811c -6.78  -4.04c
iter:  18 23:21:11  -185.033705c -7.01  -4.31c
iter:  19 23:23:48  -185.033728c -7.40  -4.43c
iter:  20 23:26:27  -185.033683c -7.28  -4.49c
iter:  21 23:29:05  -185.033677c -7.48c -4.58c

Converged after 21 iterations.

Dipole moment: (-40.027534, -1.590602, 0.017414) |e|*Ang

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

Kinetic:       -337.575136
Potential:      +61.114486
External:        +0.000000
XC:             +97.777836
Entropy (-ST):   -3.543978
Local:           -4.578875
--------------------------
Free energy:   -186.805666
Extrapolated:  -185.033677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46482    1.43422
  0   478     -0.45809    1.40655
  0   479     -0.42549    1.26220
  0   480     -0.41588    1.21692

  1   477     -0.40249    1.15227
  1   478     -0.38903    1.08595
  1   479     -0.38091    1.04549
  1   480     -0.35738    0.92802


Fermi level: -0.37180

No gap

Forces in eV/Ang:
  0 Pd    0.00387    0.00010   -0.02307
  1 Au    0.00112    0.00215   -0.00243
  2 Pd   -0.00357    0.00064    0.00941
  3 Pd   -0.02461   -0.00693    0.01120
  4 Pd   -0.01699    0.01055   -0.00481
  5 Pd   -0.00350   -0.01671    0.00277
  6 Pd    0.00143    0.01487    0.00747
  7 Pd   -0.00068   -0.02509   -0.00801
  8 Au   -0.00212   -0.00660    0.00613
  9 Pd   -0.01825    0.00579   -0.01070
 10 Pd   -0.01387   -0.00616    0.03165
 11 Pd   -0.00724    0.00661    0.01317
 12 Pd    0.01037    0.00302   -0.01803
 13 Pd   -0.00707   -0.01304    0.00998
 14 Pd   -0.02032    0.01323    0.00355
 15 Pd   -0.01822    0.00623    0.01907
 16 Pd   -0.01133    0.00792   -0.04698
 17 Au   -0.00408    0.01446   -0.02534
 18 Pd   -0.01128    0.02346   -0.00696
 19 Pd   -0.01298    0.01901    0.01035
 20 Pd   -0.00658    0.00652   -0.00366
 21 Pd    0.01750    0.01469   -0.00101
 22 Au    0.01291    0.02972    0.00520
 23 Pd   -0.01514   -0.01073   -0.01136
 24 Pd   -0.00400    0.02113   -0.00240
 25 Pd   -0.01492    0.00046    0.00069
 26 Au   -0.00337   -0.00442    0.01472
 27 Au    0.01542    0.00061    0.01183
 28 Pd    0.01783   -0.02206    0.00889
 29 Pd    0.00864    0.00596    0.00379
 30 Pd    0.00462   -0.00382   -0.00649
 31 Pd   -0.00294    0.00660    0.00120
 32 Pd    0.00417   -0.01501    0.00062
 33 Pd   -0.00243   -0.01229    0.02753
 34 Pd    0.00211   -0.02287   -0.02187
 35 Pd    0.03085   -0.00685    0.00294
 36 Au    0.00506    0.02468   -0.00805
 37 Pd   -0.00466   -0.00618    0.00373
 38 Pd    0.01453   -0.01954   -0.00564
 39 Pd    0.01626   -0.02207    0.00508
 40 Pd    0.00734   -0.01055    0.02511
 41 Pd    0.02572   -0.00508    0.00342
 42 Pd    0.00537    0.01690    0.01346
 43 Pd   -0.00735    0.01550   -0.00814
 44 Au   -0.01391    0.01319    0.00006
 45 Pd    0.01066    0.01447    0.00758
 46 Pd    0.00980    0.01068   -0.00866
 47 Pd    0.00284   -0.01377    0.00026
 48 Pd    0.00931    0.00561    0.00981
 49 Pd    0.01892    0.00375    0.01168
 50 Pd    0.02330    0.01169   -0.02116
 51 Au    0.00513   -0.00617   -0.02909
 52 Au   -0.00690    0.01848    0.01459
 53 Au   -0.02019   -0.02214   -0.00329
 54 Pd    0.00464    0.01625   -0.00336
 55 Pd    0.01554   -0.00736   -0.01980
 56 Pd    0.02078    0.01058   -0.00195
 57 Au    0.00718   -0.02913   -0.02811
 58 Pd   -0.02117    0.00944   -0.01104
 59 Pd   -0.00121   -0.01948   -0.00693
 60 Pd   -0.02270   -0.00441   -0.00387
 61 Pd   -0.01884   -0.00810    0.01941
 62 Au   -0.00310   -0.02744    0.00941
 63 Pd    0.00249   -0.00944    0.02349

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.369    42.369   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    226.751   226.751   1.0% |
Hamiltonian:                                27.481     0.138   0.0% |
 Atomic:                                     3.221     1.663   0.0% |
  XC Correction:                             1.558     1.558   0.0% |
 Calculate atomic Hamiltonians:             18.463    18.463   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.061     0.061   0.0% |
 XC 3D grid:                                 5.595     5.595   0.0% |
LCAO initialization:                       273.393     0.403   0.0% |
 LCAO eigensolver:                          12.270     0.005   0.0% |
  Calculate projections:                     0.174     0.174   0.0% |
  DenseAtomicCorrection:                     0.135     0.135   0.0% |
  Distribute overlap matrix:                 0.380     0.380   0.0% |
  Orbital Layouts:                           2.513     2.513   0.0% |
  Potential matrix:                          8.935     8.935   0.0% |
  Sum over cells:                            0.127     0.127   0.0% |
 LCAO to grid:                             258.119   258.119   1.2% |
 Set positions (LCAO WFS):                   2.602     0.697   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.411     1.411   0.0% |
  ST tci:                                    0.395     0.395   0.0% |
  mktci:                                     0.096     0.096   0.0% |
PWDescriptor:                                1.200     1.200   0.0% |
Redistribute:                                0.069     0.069   0.0% |
SCF-cycle:                               21271.907  1065.937   4.9% |-|
 Davidson:                               18052.199  3680.177  16.8% |------|
  Apply H:                                1526.581  1497.042   6.8% |--|
   HMM T:                                   29.539    29.539   0.1% |
  Subspace diag:                          2762.900     0.041   0.0% |
   calc_h_matrix:                         1928.030   511.090   2.3% ||
    Apply H:                              1416.941  1388.774   6.3% |--|
     HMM T:                                 28.166    28.166   0.1% |
   diagonalize:                             82.317    82.317   0.4% |
   rotate_psi:                             752.511   752.511   3.4% ||
  calc. matrices:                         6272.091  3363.890  15.3% |-----|
   Apply H:                               2908.201  2852.681  13.0% |----|
    HMM T:                                  55.520    55.520   0.3% |
  diagonalize:                            2334.161  2334.161  10.6% |---|
  rotate_psi:                             1476.288  1476.288   6.7% |--|
 Density:                                 1381.728     0.010   0.0% |
  Atomic density matrices:                   4.177     4.177   0.0% |
  Mix:                                     565.227   565.227   2.6% ||
  Multipole moments:                         0.205     0.205   0.0% |
  Pseudo density:                          812.110   812.102   3.7% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              712.724     2.999   0.0% |
  Atomic:                                  112.202    72.102   0.3% |
   XC Correction:                           40.100    40.100   0.2% |
  Calculate atomic Hamiltonians:           452.617   452.617   2.1% ||
  Communicate:                               0.523     0.523   0.0% |
  Poisson:                                   1.629     1.629   0.0% |
  XC 3D grid:                              142.755   142.755   0.7% |
 Orthonormalize:                            59.319     0.003   0.0% |
  calc_s_matrix:                             9.898     9.898   0.0% |
  inverse-cholesky:                          2.134     2.134   0.0% |
  projections:                              33.201    33.201   0.2% |
  rotate_psi_s:                             14.084    14.084   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      81.579    81.579   0.4% |
-------------------------------------------------------------------
Total:                                             21924.752 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 23:29:51 2023
