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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 13:29:44 2023
Arch:   x86_64
Pid:    70507
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 ...

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

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

Reference energy: -14094373.452967

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: 252.83 MiB
  Calculator: 1152.42 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: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 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: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     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 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 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 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 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 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 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 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 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 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:38:56  -238.885266
iter:   2 13:41:51  -222.491110  -1.33  -1.20
iter:   3 13:44:51  -241.495356  -1.19  -1.27
iter:   4 13:47:43  -204.699799  -1.04  -1.25
iter:   5 13:50:37  -198.037179  -0.91  -1.46
iter:   6 13:53:46  -190.194664  -1.96  -1.74
iter:   7 13:56:41  -187.196720  -2.23  -1.81
iter:   8 13:59:42  -186.220968  -2.09  -1.87
iter:   9 14:02:39  -189.128570  -2.24  -1.96
iter:  10 14:05:31  -185.033876  -2.62  -1.91
iter:  11 14:08:34  -184.962172  -3.06  -2.09
iter:  12 14:11:25  -184.838079c -3.05  -2.17
iter:  13 14:14:22  -184.765580c -3.21  -2.27
iter:  14 14:17:31  -184.714831c -3.51  -2.42
iter:  15 14:20:26  -185.204461  -3.36  -2.47
iter:  16 14:23:32  -184.629988  -3.61  -2.35
iter:  17 14:26:27  -184.561952  -3.58  -2.59
iter:  18 14:29:37  -184.524280c -4.04  -2.78
iter:  19 14:32:35  -184.513587c -4.15  -2.88
iter:  20 14:35:39  -184.509199c -4.73  -3.00
iter:  21 14:38:42  -184.529442c -4.43  -3.05
iter:  22 14:41:35  -184.510689c -4.77  -2.93
iter:  23 14:44:53  -184.503617c -4.77  -3.08
iter:  24 14:47:51  -184.501479c -5.18  -3.23
iter:  25 14:51:00  -184.500959c -5.22  -3.28
iter:  26 14:53:50  -184.500633c -5.49  -3.41
iter:  27 14:56:55  -184.500774c -5.63  -3.51
iter:  28 15:00:10  -184.504304c -5.52  -3.54
iter:  29 15:03:22  -184.500137c -5.69  -3.44
iter:  30 15:06:23  -184.499823c -5.93  -3.79
iter:  31 15:09:19  -184.499970c -6.38  -3.86
iter:  32 15:12:19  -184.500031c -6.36  -3.96
iter:  33 15:15:55  -184.499861c -6.65  -4.03c
iter:  34 15:18:56  -184.500121c -6.62  -4.08c
iter:  35 15:22:02  -184.499805c -6.87  -4.05c
iter:  36 15:25:00  -184.499636c -7.01  -4.22c
iter:  37 15:27:56  -184.499661c -7.35  -4.27c
iter:  38 15:31:01  -184.499533c -7.23  -4.37c
iter:  39 15:33:55  -184.499426c -7.63c -4.51c

Converged after 39 iterations.

Dipole moment: (-31.132574, 2.368926, -0.002809) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -306.671156
Potential:      +39.434467
External:        +0.000000
XC:             +88.711630
Entropy (-ST):   -3.452958
Local:           -4.247888
--------------------------
Free energy:   -186.225904
Extrapolated:  -184.499426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44380    1.44014
  0   476     -0.43161    1.38973
  0   477     -0.42437    1.35859
  0   478     -0.38391    1.17127

  1   475     -0.37169    1.11140
  1   476     -0.35700    1.03838
  1   477     -0.34125    0.95971
  1   478     -0.33349    0.92105


Fermi level: -0.34932

No gap

Forces in eV/Ang:
  0 Au    0.09274   -0.17676   -0.46492
  1 Pd    0.21634   -0.06538   -0.12964
  2 Pd    0.14042    0.01051    0.11733
  3 Pd    0.04243   -0.10248    0.08474
  4 Pd   -0.04381   -0.07861   -0.09923
  5 Pd    0.06570    0.05548   -0.26996
  6 Pd    0.29091   -0.20769    0.05013
  7 Pd    0.12827   -0.13438    0.06512
  8 Au   -0.10605    0.19764    0.03277
  9 Pd   -0.18402   -0.23398   -0.18889
 10 Pd    0.10423    0.12924   -0.09884
 11 Au    0.23465   -0.28438   -0.24038
 12 Pd    0.08764    0.05005    0.13191
 13 Pd   -0.08439   -0.18461    0.09524
 14 Au   -0.11025   -0.08731    0.82337
 15 Pd   -0.00405   -0.06480    0.08378
 16 Au    0.12841   -0.05480   -0.62162
 17 Pd    0.02769    0.01436    0.03756
 18 Pd    0.16739   -0.00125    0.09734
 19 Pd    0.04512   -0.11780    0.08377
 20 Pd   -0.03192   -0.07096   -0.10431
 21 Pd    0.08618    0.04024   -0.24402
 22 Pd    0.03015   -0.00900    0.04449
 23 Pd    0.26722   -0.03067   -0.10633
 24 Au    0.10589    0.39166   -0.20599
 25 Pd   -0.17108    0.01207   -0.08782
 26 Pd    0.07747   -0.04734   -0.25276
 27 Au   -0.12254   -0.02146   -0.22405
 28 Pd    0.09947    0.21626    0.20185
 29 Au   -0.04106   -0.15854    0.63185
 30 Pd   -0.16259    0.07117    0.17951
 31 Pd   -0.00694    0.17668    0.12131
 32 Pd    0.02946   -0.00404    0.14719
 33 Pd   -0.12479    0.01063    0.09113
 34 Pd   -0.22079   -0.11530    0.06377
 35 Au   -0.20359    0.10355   -0.63051
 36 Au   -0.00518   -0.08422    0.25673
 37 Pd   -0.18466   -0.20310    0.35078
 38 Pd   -0.21071    0.01752    0.07189
 39 Pd   -0.01819    0.05778   -0.11024
 40 Pd    0.03571   -0.07910   -0.18686
 41 Pd    0.08849    0.13926   -0.08681
 42 Pd   -0.04777   -0.13820   -0.06604
 43 Pd   -0.07045   -0.05827    0.22997
 44 Pd   -0.15263   -0.07090    0.08706
 45 Pd    0.07021    0.03930    0.03499
 46 Pd    0.11141   -0.00799   -0.04109
 47 Au    0.01671   -0.01494    0.42576
 48 Pd   -0.07296    0.11451    0.06550
 49 Pd   -0.03417   -0.01003    0.11938
 50 Pd   -0.15826    0.16111   -0.20593
 51 Pd   -0.04025    0.20974   -0.04532
 52 Pd    0.10751    0.20871   -0.22066
 53 Au   -0.16285    0.21145   -0.00019
 54 Pd   -0.09965    0.08945   -0.26958
 55 Pd   -0.25016    0.15815    0.03760
 56 Pd   -0.14231   -0.29664   -0.04607
 57 Au    0.14787    0.24554   -0.01259
 58 Au   -0.03178   -0.12321    0.18527
 59 Pd    0.15930    0.26696   -0.06254
 60 Pd    0.04352   -0.15628   -0.05511
 61 Pd   -0.03486    0.20848    0.20117
 62 Pd    0.00043   -0.05007    0.05363
 63 Pd    0.07560   -0.06330    0.18804

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.711545   -0.017676    9.953508    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.142670    2.450834    9.987036    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553843    0.001051   10.011733    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962808    2.447124   10.008474    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372949    3.268635   12.306909    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965135    0.824672   12.289837    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.568892    3.255727   12.321845    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.133863    0.805686   12.323344    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.529195    1.658012   14.636942    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.940163    4.072222   14.614776    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387752    1.651172   14.623781    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.819559    4.067182   14.609627    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223622    4.919749   16.963689    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787654    2.438911   16.960022    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.366305    4.906013   17.032834    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958160    2.450892   16.958876    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.552641    4.909265    9.937838    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961334    7.373552   10.003756    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.394068    4.914619   10.009734    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.800605    7.360336   10.008377    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211666    8.184144   12.306402    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804712    5.737893   12.292431    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380345    8.190340   12.321281    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.985287    5.730801   12.306200    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.387919    6.592158   14.613066    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.778985    9.011571   14.624883    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222605    6.548258   14.608389    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.621369    9.008218   14.611260    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.387277    0.021626   16.970683    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.629517    7.356262   17.013683    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.523542    0.007117   16.968449    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795399    7.389784   16.962628    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380275   -0.000404   10.014719    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.783615    2.458435   10.009113    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.842664   -0.011530   10.006377    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.263148    2.467727    9.936949    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.701754    3.268074   12.342506    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.265042    0.798814   12.351910    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.193787    3.278248   12.324022    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794274    0.824902   12.305809    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.218429    1.630339   14.614979    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.642471    4.109547   14.624984    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.697494    1.624428   14.627061    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113992    4.089793   14.656662    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.524537    4.907654   16.959204    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.128057    2.461302   16.953997    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.713412    4.913945   16.946389    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.285179    2.455878   16.993074    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.207562    4.926195   10.006550    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.630205    7.371113   10.011938    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.686445    4.930855    9.979407    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117011    7.393090    9.995468    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.550552    8.212111   12.294767    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.104751    5.755013   12.316814    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.042422    8.200185   12.289875    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.608607    5.749684   12.320592    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.038156    6.523328   14.629058    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.485939    9.034918   14.632406    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.536622    6.540671   14.652192    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.974495    9.037060   14.627411    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.706624   -0.015628   16.944987    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.955079    7.392964   16.970615    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864786   -0.005007   16.955861    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128596    7.365786   16.969301    ( 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 15:38:30  -196.103786  -1.56
iter:   2 15:41:30  -233.715406  -1.22  -1.79
iter:   3 15:44:40  -188.399388  -1.82  -1.50
iter:   4 15:47:45  -185.451455  -2.40  -2.12
iter:   5 15:50:44  -185.059050  -3.10  -2.41
iter:   6 15:53:53  -184.899628  -3.18  -2.53
iter:   7 15:56:54  -184.856308c -3.77  -2.65
iter:   8 15:59:58  -184.895803c -3.59  -2.75
iter:   9 16:02:56  -184.807269c -4.08  -2.69
iter:  10 16:06:06  -184.799841c -4.37  -2.97
iter:  11 16:09:10  -184.794708c -4.84  -3.07
iter:  12 16:12:06  -184.792222c -5.01  -3.14
iter:  13 16:15:19  -184.789874c -4.89  -3.22
iter:  14 16:18:21  -184.795321c -5.14  -3.31
iter:  15 16:21:24  -184.791447c -5.04  -3.26
iter:  16 16:24:23  -184.788431c -5.61  -3.30
iter:  17 16:27:22  -184.787891c -5.83  -3.48
iter:  18 16:30:35  -184.787713c -5.71  -3.51
iter:  19 16:33:39  -184.787085c -5.70  -3.56
iter:  20 16:36:50  -184.787456c -5.80  -3.67
iter:  21 16:39:54  -184.786836c -6.09  -3.74
iter:  22 16:43:03  -184.786986c -6.12  -3.74
iter:  23 16:45:59  -184.786683c -6.34  -3.90
iter:  24 16:49:09  -184.786719c -6.61  -3.99
iter:  25 16:52:31  -184.786809c -6.77  -4.04c
iter:  26 16:56:15  -184.787083c -6.84  -4.10c
iter:  27 16:59:32  -184.786868c -6.78  -4.09c
iter:  28 17:02:41  -184.787106c -6.89  -4.03c
iter:  29 17:05:54  -184.787081c -7.14  -4.25c
iter:  30 17:09:01  -184.787154c -7.37  -4.35c
iter:  31 17:12:15  -184.787215c -7.76c -4.43c

Converged after 31 iterations.

Dipole moment: (-33.110795, 4.079039, -0.007917) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -320.896032
Potential:      +51.162843
External:        +0.000000
XC:             +90.914946
Entropy (-ST):   -3.459055
Local:           -4.239444
--------------------------
Free energy:   -186.516743
Extrapolated:  -184.787215

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44791    1.43185
  0   476     -0.43935    1.39637
  0   477     -0.43028    1.35750
  0   478     -0.39309    1.18587

  1   475     -0.37753    1.10978
  1   476     -0.36547    1.04989
  1   477     -0.35160    0.98058
  1   478     -0.34130    0.92924


Fermi level: -0.35548

No gap

Forces in eV/Ang:
  0 Au   -0.02096    0.02724   -0.15560
  1 Pd    0.01969   -0.01049    0.02113
  2 Pd    0.05812   -0.03220    0.04487
  3 Pd    0.04255   -0.01870   -0.02945
  4 Pd    0.00113   -0.00483   -0.05401
  5 Pd    0.03791   -0.01393   -0.01557
  6 Pd    0.00236    0.07843   -0.13200
  7 Pd   -0.01695   -0.07921   -0.08935
  8 Au   -0.00587   -0.11091    0.06085
  9 Pd    0.13970    0.09111    0.06192
 10 Pd   -0.04804   -0.01809   -0.05284
 11 Au   -0.12188    0.14537    0.18520
 12 Pd   -0.04142   -0.00834   -0.01117
 13 Pd    0.00267   -0.03908    0.00912
 14 Au   -0.01772    0.02035    0.18879
 15 Pd   -0.00036   -0.03389    0.03512
 16 Au   -0.00272    0.00502   -0.22551
 17 Pd    0.01647   -0.02096    0.00978
 18 Pd    0.06862   -0.02461    0.00709
 19 Pd    0.01790   -0.02157    0.01271
 20 Pd   -0.05830    0.02479   -0.05884
 21 Pd   -0.00545   -0.01132   -0.04549
 22 Pd    0.02448    0.09137   -0.16152
 23 Pd   -0.02254   -0.03750   -0.08361
 24 Au    0.03179   -0.18877    0.18615
 25 Pd    0.08281    0.07681   -0.00800
 26 Pd   -0.01198    0.00250    0.03830
 27 Au    0.00481   -0.01201    0.09633
 28 Pd   -0.03314    0.01446    0.02767
 29 Au    0.01489    0.05461    0.24186
 30 Pd   -0.02008    0.00776    0.01974
 31 Pd   -0.00418    0.00935    0.00889
 32 Pd    0.01378    0.00961   -0.00257
 33 Pd   -0.05733    0.01128    0.02505
 34 Pd   -0.02814    0.02777    0.00763
 35 Au   -0.01377   -0.02647   -0.18286
 36 Au   -0.02569   -0.06455   -0.18159
 37 Pd    0.02535    0.02740   -0.16821
 38 Pd    0.05880   -0.04999   -0.17844
 39 Pd   -0.04389    0.03239   -0.05331
 40 Pd    0.11164    0.04676    0.07017
 41 Pd    0.01202   -0.05062    0.07919
 42 Pd   -0.04957    0.00202    0.10974
 43 Pd   -0.04188   -0.02120    0.04388
 44 Pd   -0.00548   -0.04566    0.08888
 45 Pd   -0.02005   -0.02399    0.06240
 46 Pd    0.02856   -0.01703    0.02670
 47 Au    0.00302   -0.02081    0.15731
 48 Pd   -0.00656    0.01824    0.00314
 49 Pd   -0.02840    0.00047    0.01630
 50 Pd   -0.04063    0.03827   -0.02010
 51 Pd   -0.00249    0.03264   -0.07001
 52 Pd    0.02541   -0.02577    0.00347
 53 Au    0.09127   -0.02762   -0.15749
 54 Pd   -0.01229    0.07722   -0.01834
 55 Pd   -0.06326   -0.01324   -0.06547
 56 Pd   -0.06641    0.07496    0.08258
 57 Au   -0.05095   -0.08320   -0.01225
 58 Au    0.04681    0.04609    0.01421
 59 Pd   -0.02565    0.01173    0.04692
 60 Pd    0.00802   -0.02224   -0.01516
 61 Pd    0.01453    0.06024    0.05785
 62 Pd    0.02935   -0.00407    0.03825
 63 Pd   -0.02668    0.01438    0.06131

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.710838   -0.017669    9.929565    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.148252    2.448668    9.987162    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.562247   -0.002175   10.018367    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967982    2.443492   10.006741    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372358    3.266852   12.299606    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.970197    0.824102   12.283820    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.573854    3.260632   12.308738    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.134155    0.795155   12.314977    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.526858    1.649520   14.643890    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951912    4.078038   14.618245    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384375    1.651359   14.616608    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.810510    4.077903   14.625261    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.220675    4.919682   16.964650    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.786569    2.431798   16.962528    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.362650    4.906744   17.066085    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958056    2.446268   16.963937    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.554435    4.908906    9.903985    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.963519    7.371574   10.005397    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.404017    4.912004   10.012059    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803224    7.356153   10.011075    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.205001    8.185609   12.298506    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.805534    5.737351   12.283679    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.383415    8.199829   12.304970    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.987240    5.726350   12.295660    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.392987    6.578599   14.629358    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784946    9.019866   14.622615    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222597    6.547755   14.608332    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.619890    9.006604   14.617787    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.385394    0.026655   16.976872    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.630422    7.359452   17.049427    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.518790    0.009088   16.973439    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794846    7.393633   16.965531    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.382205    0.000544   10.016832    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.775548    2.459796   10.013231    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.836119   -0.010470   10.008215    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.258397    2.466614    9.907448    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.698961    3.259903   12.327518    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.264723    0.798413   12.339857    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.196574    3.273261   12.306370    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.789351    0.829254   12.298401    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.230781    1.633987   14.619351    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.645173    4.106465   14.631928    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.691493    1.622402   14.637562    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108433    4.086613   14.665016    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.521486    4.901690   16.969987    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.127080    2.459410   16.961143    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.718229    4.912019   16.948538    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.285768    2.453441   17.016563    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.205687    4.929975   10.007942    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626657    7.371000   10.015592    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.679596    4.937501    9.973951    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116095    7.399931    9.987351    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.554974    8.212776   12.291556    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.111737    5.755526   12.300203    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.039511    8.209777   12.283572    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.597882    5.750850   12.314297    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.028846    6.526425   14.637019    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.482962    9.030123   14.630911    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.541043    6.543535   14.656693    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.974372    9.042623   14.631345    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.708175   -0.020506   16.942495    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956047    7.402695   16.979975    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867888   -0.006248   16.960764    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.127008    7.366276   16.978814    ( 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 17:16:56  -187.347949  -2.27
iter:   2 17:19:57  -197.100351  -1.95  -2.12
iter:   3 17:23:18  -185.757172  -2.37  -1.82
iter:   4 17:26:18  -184.950029  -3.16  -2.41
iter:   5 17:29:17  -184.883771  -3.70  -2.82
iter:   6 17:32:29  -184.859099c -4.08  -2.93
iter:   7 17:35:28  -184.854569c -4.80  -3.13
iter:   8 17:38:38  -184.852727c -4.67  -3.22
iter:   9 17:41:35  -184.848899c -5.00  -3.29
iter:  10 17:44:27  -184.848955c -5.59  -3.47
iter:  11 17:47:36  -184.848293c -5.53  -3.51
iter:  12 17:50:39  -184.847691c -5.43  -3.70
iter:  13 17:53:42  -184.847903c -6.14  -3.83
iter:  14 17:56:37  -184.847587c -6.36  -3.94
iter:  15 17:59:34  -184.847428c -6.23  -3.96
iter:  16 18:02:43  -184.847340c -6.29  -4.13c
iter:  17 18:05:39  -184.847223c -6.73  -4.22c
iter:  18 18:08:42  -184.847259c -7.04  -4.21c
iter:  19 18:11:39  -184.847221c -7.12  -4.28c
iter:  20 18:14:45  -184.847121c -7.31  -4.41c
iter:  21 18:17:54  -184.847191c -7.45c -4.53c

Converged after 21 iterations.

Dipole moment: (-33.930662, 4.111606, -0.010678) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -325.898028
Potential:      +55.172461
External:        +0.000000
XC:             +91.948720
Entropy (-ST):   -3.460445
Local:           -4.340122
--------------------------
Free energy:   -186.577414
Extrapolated:  -184.847191

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45277    1.42877
  0   476     -0.44509    1.39691
  0   477     -0.43744    1.36421
  0   478     -0.40022    1.19321

  1   475     -0.38374    1.11275
  1   476     -0.37159    1.05248
  1   477     -0.35706    0.97985
  1   478     -0.34651    0.92721


Fermi level: -0.36109

No gap

Forces in eV/Ang:
  0 Au   -0.01172    0.04405   -0.12189
  1 Pd   -0.01848   -0.00070   -0.00307
  2 Pd    0.01095   -0.01799   -0.02678
  3 Pd    0.00874    0.00938   -0.07455
  4 Pd    0.03086    0.03742    0.04553
  5 Pd   -0.03116   -0.00244    0.07738
  6 Pd   -0.05282    0.05328   -0.02314
  7 Pd   -0.02829    0.03641   -0.04623
  8 Au    0.01249    0.02411   -0.04177
  9 Pd    0.02794    0.04205    0.06749
 10 Pd   -0.00386   -0.02403   -0.01455
 11 Au   -0.01788    0.02030    0.05440
 12 Pd   -0.02534    0.00006    0.00091
 13 Pd    0.00657    0.00250   -0.00985
 14 Au   -0.01701    0.01598    0.13002
 15 Pd    0.00120   -0.00704    0.01079
 16 Au   -0.00908    0.01053   -0.14347
 17 Pd   -0.00006   -0.01844   -0.02944
 18 Pd    0.00050   -0.01579   -0.05372
 19 Pd   -0.00349    0.01778   -0.06212
 20 Pd    0.00126    0.01614    0.04150
 21 Pd   -0.04846   -0.02052    0.09339
 22 Pd   -0.01469   -0.00663    0.00273
 23 Pd   -0.03755    0.00935   -0.00699
 24 Au   -0.01746   -0.02133    0.04954
 25 Pd    0.00987   -0.03875   -0.01503
 26 Pd   -0.00014    0.03295    0.07615
 27 Au    0.02094   -0.03691    0.09443
 28 Pd   -0.02726   -0.02975   -0.01222
 29 Au    0.00070    0.04564    0.12707
 30 Pd    0.01368   -0.01783    0.03281
 31 Pd    0.01658   -0.01892    0.00593
 32 Pd    0.00287    0.00011   -0.08047
 33 Pd   -0.00189    0.00372   -0.05587
 34 Pd    0.01777    0.03398   -0.03105
 35 Au    0.01714   -0.01925   -0.12741
 36 Au    0.00151   -0.00822   -0.09821
 37 Pd    0.03986    0.04885   -0.14785
 38 Pd    0.03566   -0.01697   -0.01897
 39 Pd    0.02280    0.00092    0.04793
 40 Pd   -0.00346    0.05976    0.03463
 41 Pd   -0.02949   -0.05680    0.01018
 42 Pd   -0.00218    0.04628    0.02385
 43 Pd    0.02474    0.00850   -0.08471
 44 Pd    0.02911   -0.00233    0.04261
 45 Pd   -0.01995   -0.03033    0.06600
 46 Pd   -0.01758    0.00100    0.05548
 47 Au   -0.00302   -0.00190    0.11401
 48 Pd    0.01895   -0.02349   -0.06718
 49 Pd    0.00047    0.00885   -0.03331
 50 Pd    0.00173   -0.00500   -0.00846
 51 Pd    0.00419   -0.01283   -0.06034
 52 Pd   -0.00884   -0.04760    0.05003
 53 Au    0.02407   -0.03625   -0.03818
 54 Pd    0.01451   -0.02225    0.05339
 55 Pd    0.06381   -0.04319    0.00877
 56 Pd    0.01237    0.06128    0.01452
 57 Au   -0.03191   -0.03055    0.00435
 58 Au    0.00254   -0.00052   -0.01735
 59 Pd   -0.00212   -0.08012   -0.01586
 60 Pd    0.00751    0.01283    0.02201
 61 Pd   -0.00215   -0.01277    0.03178
 62 Pd   -0.00928   -0.00407    0.02017
 63 Pd   -0.01357    0.02039    0.02013

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.709576   -0.012834    9.898999    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.149657    2.447166    9.985859    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.568401   -0.005984   10.018363    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.971731    2.442486    9.996274    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376064    3.270701   12.302048    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968537    0.823917   12.290003    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.570771    3.268636   12.300236    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131283    0.794689   12.305429    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.526816    1.650618   14.641336    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.959530    4.084691   14.627734    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383134    1.649039   14.610785    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.805816    4.083296   14.637816    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216522    4.920020   16.966139    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.786404    2.427746   16.962930    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.357922    4.908646   17.104373    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958148    2.442830   16.968219    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.554874    4.909815    9.865024    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964653    7.368268   10.002296    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.409584    4.908679   10.006320    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.804194    7.355964   10.004235    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.202069    8.187966   12.300099    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799794    5.734563   12.291088    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382921    8.202941   12.298630    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.984803    5.725503   12.289378    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.393516    6.572611   14.641770    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.787654    9.018163   14.618923    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223131    6.551763   14.617040    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.621272    9.000639   14.632077    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381520    0.026259   16.979301    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.630614    7.366011   17.087004    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.517465    0.007980   16.981430    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796854    7.393943   16.968479    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.383647    0.000938   10.007653    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.770907    2.460975   10.007922    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.834168   -0.006133   10.005165    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.257256    2.464211    9.872528    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.697928    3.254631   12.309289    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.268779    0.803547   12.316693    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.201201    3.268883   12.296641    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790254    0.831675   12.301053    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.235888    1.643273   14.624691    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.642888    4.098267   14.635710    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.688257    1.626946   14.644923    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108956    4.086000   14.658537    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.523105    4.898284   16.981170    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.124399    2.454674   16.973624    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.718673    4.911269   16.956857    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.285725    2.452019   17.045559    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.206980    4.929174    9.999706    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624945    7.372105   10.013411    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.675741    4.940835    9.968942    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.115991    7.402614    9.975160    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.556431    8.207969   12.295515    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.116914    5.752246   12.287743    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.039549    8.211477   12.286310    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.600295    5.746507   12.313067    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.025519    6.534118   14.642135    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.478320    9.025588   14.630778    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.543074    6.543812   14.657564    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.975172    9.035844   14.630396    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.710198   -0.021957   16.944074    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.955915    7.406624   16.989865    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867943   -0.007708   16.966060    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.124986    7.368857   16.987062    ( 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 18:22:17  -185.977091  -2.44
iter:   2 18:25:19  -185.515625  -2.51  -2.25
iter:   3 18:28:15  -185.752716c -3.17  -2.52
iter:   4 18:31:13  -184.915333  -3.68  -2.32
iter:   5 18:34:22  -184.898265  -4.48  -2.96
iter:   6 18:37:19  -184.889913c -4.34  -3.12
iter:   7 18:40:24  -184.887226c -4.80  -3.29
iter:   8 18:43:20  -184.886431c -5.29  -3.42
iter:   9 18:46:18  -184.886344c -5.75  -3.49
iter:  10 18:49:21  -184.893829c -5.36  -3.53
iter:  11 18:52:18  -184.885652c -5.40  -3.33
iter:  12 18:55:29  -184.885683c -5.94  -3.72
iter:  13 18:58:28  -184.885520c -6.32  -3.88
iter:  14 19:01:27  -184.885236c -6.49  -3.92
iter:  15 19:04:28  -184.885174c -6.28  -4.03c
iter:  16 19:07:27  -184.885522c -6.44  -4.16c
iter:  17 19:10:36  -184.884914c -6.82  -4.00
iter:  18 19:13:38  -184.884973c -7.02  -4.31c
iter:  19 19:16:38  -184.884962c -7.45c -4.42c

Converged after 19 iterations.

Dipole moment: (-33.766198, 3.834444, -0.011440) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -336.226217
Potential:      +63.893214
External:        +0.000000
XC:             +93.508772
Entropy (-ST):   -3.454450
Local:           -4.333506
--------------------------
Free energy:   -186.612187
Extrapolated:  -184.884962

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45807    1.42549
  0   476     -0.45092    1.39574
  0   477     -0.44475    1.36944
  0   478     -0.40769    1.19974

  1   475     -0.38989    1.11295
  1   476     -0.37633    1.04562
  1   477     -0.36170    0.97251
  1   478     -0.35212    0.92476


Fermi level: -0.36720

No gap

Forces in eV/Ang:
  0 Au    0.01034   -0.01182   -0.05030
  1 Pd    0.00817    0.00894   -0.05287
  2 Pd   -0.00987    0.00389   -0.03501
  3 Pd   -0.01762    0.01418   -0.02292
  4 Pd   -0.00292    0.01753    0.03587
  5 Pd   -0.02016    0.01409    0.03241
  6 Pd    0.00935    0.03229   -0.02251
  7 Pd   -0.03357    0.03028   -0.01798
  8 Au   -0.00560    0.04218   -0.02189
  9 Pd   -0.02661   -0.00419    0.06331
 10 Pd    0.01193    0.00083    0.01868
 11 Au    0.01769   -0.02831    0.00435
 12 Pd    0.00765    0.00979    0.02255
 13 Pd   -0.00651    0.01084    0.00242
 14 Au    0.00126   -0.00307    0.06889
 15 Pd   -0.00088    0.00510   -0.00477
 16 Au   -0.00347   -0.00147   -0.04673
 17 Pd   -0.00128    0.00923   -0.02681
 18 Pd   -0.02473    0.00593   -0.03603
 19 Pd   -0.01400    0.01592   -0.03051
 20 Pd    0.02551   -0.02797    0.05070
 21 Pd    0.00924    0.00396    0.05409
 22 Pd   -0.01729   -0.01112    0.00228
 23 Pd   -0.03019    0.00043   -0.01659
 24 Au   -0.03425    0.02998    0.00491
 25 Pd   -0.02804   -0.00991   -0.00791
 26 Pd    0.04035   -0.00042    0.06111
 27 Au   -0.02000   -0.00950    0.05591
 28 Pd    0.00541   -0.01041    0.00899
 29 Au    0.00401   -0.02098    0.04170
 30 Pd    0.00456    0.00262    0.02152
 31 Pd    0.01114   -0.01912    0.03022
 32 Pd   -0.00068   -0.00541   -0.03604
 33 Pd    0.02387   -0.00716   -0.04853
 34 Pd    0.01387   -0.00456   -0.02299
 35 Au    0.00721    0.01736   -0.07622
 36 Au   -0.01885    0.02469    0.00058
 37 Pd    0.01921   -0.00150   -0.04844
 38 Pd    0.01307    0.01416    0.01537
 39 Pd    0.03526   -0.01860    0.03359
 40 Pd   -0.00316   -0.02889    0.00856
 41 Pd    0.01491   -0.00736   -0.00093
 42 Pd   -0.00475    0.02248   -0.01869
 43 Pd    0.00428    0.02954   -0.04380
 44 Pd   -0.00339    0.00580   -0.00432
 45 Pd    0.00375    0.00047    0.01142
 46 Pd   -0.02131    0.01349    0.00147
 47 Au   -0.01196    0.00710    0.04295
 48 Pd    0.01133   -0.01318   -0.03304
 49 Pd    0.01280    0.00362   -0.01762
 50 Pd    0.01533   -0.01205   -0.04061
 51 Pd    0.00871   -0.00930   -0.02791
 52 Pd   -0.01349    0.00153    0.00161
 53 Au   -0.00438   -0.01370   -0.00187
 54 Pd    0.00987   -0.03712    0.01473
 55 Pd    0.03068   -0.02092    0.04537
 56 Pd    0.01620   -0.04456    0.02853
 57 Au    0.04786    0.03707    0.02571
 58 Au   -0.03689   -0.03962    0.01257
 59 Pd   -0.00520    0.00830   -0.04352
 60 Pd   -0.00660    0.00963    0.00945
 61 Pd   -0.01213   -0.02662    0.02644
 62 Pd   -0.01614    0.00345   -0.01193
 63 Pd   -0.00301   -0.00535    0.00359

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.710513   -0.013164    9.877638    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.152550    2.447500    9.978041    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.570737   -0.007271   10.015007    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.971525    2.443343    9.989711    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376527    3.273817   12.306026    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966457    0.825721   12.294855    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.572438    3.276651   12.291475    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125784    0.796287   12.298191    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.525447    1.654795   14.639233    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960755    4.087381   14.640205    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383644    1.648551   14.610087    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.804783    4.083429   14.645755    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215734    4.921480   16.969970    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.785177    2.426447   16.963988    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.355919    4.908922   17.132737    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958023    2.441483   16.969951    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.554927    4.909775    9.839447    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965316    7.368183    9.998037    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.410026    4.907966   10.000189    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803112    7.357158    9.998680    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.203251    8.185009   12.305807    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799723    5.734223   12.298678    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381082    8.204552   12.293194    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.980295    5.724241   12.282718    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.390031    6.571841   14.649907    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.785904    9.018329   14.616239    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.228997    6.552685   14.628124    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.618462    8.997258   14.645569    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.380750    0.025883   16.982742    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.631465    7.365636   17.111951    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.516599    0.008525   16.987883    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.798851    7.392238   16.974278    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.384418    0.000511   10.000519    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.771055    2.460615   10.000577    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.834019   -0.005316   10.001507    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.256824    2.465730    9.844945    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.694281    3.254690   12.300651    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.272564    0.804670   12.300450    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205039    3.268464   12.291802    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794300    0.830761   12.304741    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.239875    1.642624   14.628471    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.645033    4.094197   14.638335    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.685224    1.630902   14.646881    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108348    4.089251   14.652567    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.522336    4.896715   16.986268    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.123947    2.452971   16.980423    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.716940    4.912506   16.959882    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.284158    2.452039   17.065338    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.208492    4.928000    9.993090    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625425    7.372895   10.011196    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.675195    4.941655    9.960484    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116979    7.403686    9.965862    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.555991    8.207006   12.296067    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.119451    5.749502   12.279972    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.040257    8.209022   12.287635    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.602706    5.742612   12.317618    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.024635    6.530699   14.649556    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.483092    9.028397   14.634026    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.539483    6.538981   14.660672    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.974603    9.036499   14.624931    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.710192   -0.022169   16.945243    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.954398    7.406290   16.998611    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866429   -0.007918   16.967018    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.123604    7.368933   16.992151    ( 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 19:21:13  -185.767695  -2.67
iter:   2 19:24:14  -188.454959  -2.51  -2.33
iter:   3 19:27:24  -185.395017  -2.78  -2.09
iter:   4 19:30:27  -184.923454  -3.76  -2.50
iter:   5 19:33:34  -184.909211  -4.40  -3.07
iter:   6 19:36:29  -184.903026c -4.61  -3.15
iter:   7 19:39:36  -184.900484c -4.85  -3.27
iter:   8 19:42:40  -184.897891c -5.08  -3.44
iter:   9 19:45:42  -184.897901c -5.83  -3.57
iter:  10 19:48:46  -184.897403c -5.89  -3.64
iter:  11 19:51:43  -184.897673c -5.64  -3.64
iter:  12 19:54:56  -184.896939c -6.18  -3.92
iter:  13 19:57:56  -184.897031c -6.51  -4.01c
iter:  14 20:00:57  -184.896805c -6.48  -4.07c
iter:  15 20:04:11  -184.896795c -6.67  -4.21c
iter:  16 20:07:08  -184.896441c -6.83  -4.15c
iter:  17 20:10:15  -184.896562c -7.11  -4.45c
iter:  18 20:13:14  -184.896477c -7.48c -4.45c

Converged after 18 iterations.

Dipole moment: (-34.331686, 3.994982, -0.010917) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -341.727224
Potential:      +68.378792
External:        +0.000000
XC:             +94.534030
Entropy (-ST):   -3.449887
Local:           -4.357131
--------------------------
Free energy:   -186.621420
Extrapolated:  -184.896477

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46173    1.42537
  0   476     -0.45452    1.39542
  0   477     -0.44862    1.37023
  0   478     -0.41123    1.19906

  1   475     -0.39378    1.11401
  1   476     -0.37897    1.04041
  1   477     -0.36467    0.96897
  1   478     -0.35545    0.92299


Fermi level: -0.37088

No gap

Forces in eV/Ang:
  0 Au    0.01406   -0.00359   -0.00840
  1 Pd   -0.01186    0.00626   -0.04606
  2 Pd   -0.01393    0.00492   -0.00436
  3 Pd    0.00017    0.00546    0.01425
  4 Pd    0.00863    0.00113    0.00648
  5 Pd   -0.00650   -0.00697   -0.00599
  6 Pd    0.00280   -0.01409    0.00615
  7 Pd    0.00143    0.03333   -0.00584
  8 Au   -0.01873    0.02136   -0.01653
  9 Pd   -0.02378   -0.01342    0.01167
 10 Pd    0.00434   -0.00362    0.02966
 11 Au    0.03068   -0.01729   -0.01654
 12 Pd    0.00582   -0.00661    0.02944
 13 Pd   -0.00615    0.02452    0.00870
 14 Au    0.01465   -0.00171    0.00483
 15 Pd   -0.00406    0.00625   -0.00493
 16 Au   -0.00461    0.00886    0.00621
 17 Pd   -0.00991    0.01041   -0.02674
 18 Pd   -0.01624    0.00916    0.00109
 19 Pd    0.00395   -0.00315    0.01318
 20 Pd    0.02667   -0.01413    0.02427
 21 Pd    0.01317    0.01059    0.01208
 22 Pd   -0.00138   -0.03543    0.01082
 23 Pd    0.00442    0.01466    0.02013
 24 Au   -0.01617    0.03068   -0.01744
 25 Pd   -0.02781   -0.00247    0.01089
 26 Pd   -0.01004   -0.02243    0.03968
 27 Au    0.01866    0.01492    0.01045
 28 Pd    0.00531   -0.01676    0.00525
 29 Au    0.00342   -0.00939   -0.00213
 30 Pd    0.00058    0.00112   -0.00400
 31 Pd   -0.00477   -0.00866    0.01715
 32 Pd   -0.00660    0.00382    0.02372
 33 Pd    0.02077   -0.00935   -0.00441
 34 Pd    0.01279   -0.00480   -0.02111
 35 Au    0.01612    0.01126   -0.01607
 36 Au    0.00551    0.01554   -0.00185
 37 Pd    0.00291    0.00541   -0.00344
 38 Pd   -0.02036    0.00891    0.02480
 39 Pd    0.00516   -0.00328   -0.01252
 40 Pd   -0.00533   -0.00370   -0.01494
 41 Pd   -0.00871   -0.00516    0.00552
 42 Pd    0.01369    0.00887   -0.02883
 43 Pd    0.00463   -0.00724   -0.01386
 44 Pd   -0.01119    0.00608   -0.00659
 45 Pd    0.00004    0.01551   -0.02826
 46 Pd   -0.01179   -0.01109    0.00309
 47 Au   -0.00453    0.00720   -0.01163
 48 Pd   -0.00494    0.00643    0.01256
 49 Pd    0.00907   -0.00481    0.01432
 50 Pd    0.02084   -0.01181   -0.02422
 51 Pd    0.00470   -0.01711    0.00738
 52 Pd   -0.02319   -0.00501   -0.01445
 53 Au   -0.02450    0.01514   -0.00619
 54 Pd    0.00433   -0.01820    0.02805
 55 Pd    0.01422    0.00430    0.01397
 56 Pd    0.03101   -0.00329    0.00323
 57 Au   -0.01097   -0.00820    0.01423
 58 Au   -0.01708    0.00501   -0.00113
 59 Pd    0.01038   -0.00449   -0.02088
 60 Pd   -0.01325    0.00622   -0.01072
 61 Pd   -0.00932   -0.02810   -0.00963
 62 Pd    0.00321    0.00272   -0.00611
 63 Pd    0.00218   -0.00221   -0.00682

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    56.540    56.540   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    279.593   279.593   1.2% |
Hamiltonian:                                31.663     0.113   0.0% |
 Atomic:                                     6.803     5.118   0.0% |
  XC Correction:                             1.685     1.685   0.0% |
 Calculate atomic Hamiltonians:             17.772    17.772   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.063     0.063   0.0% |
 XC 3D grid:                                 6.908     6.908   0.0% |
LCAO initialization:                       356.601     0.383   0.0% |
 LCAO eigensolver:                          10.944     0.005   0.0% |
  Calculate projections:                     0.159     0.159   0.0% |
  DenseAtomicCorrection:                     0.123     0.123   0.0% |
  Distribute overlap matrix:                 0.026     0.026   0.0% |
  Orbital Layouts:                           2.051     2.051   0.0% |
  Potential matrix:                          8.437     8.437   0.0% |
  Sum over cells:                            0.144     0.144   0.0% |
 LCAO to grid:                             342.988   342.988   1.4% ||
 Set positions (LCAO WFS):                   2.284     0.522   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.294     1.294   0.0% |
  ST tci:                                    0.376     0.376   0.0% |
  mktci:                                     0.088     0.088   0.0% |
PWDescriptor:                                1.465     1.465   0.0% |
Redistribute:                                0.055     0.055   0.0% |
SCF-cycle:                               23443.851  1701.187   7.0% |--|
 Davidson:                               19221.833  3748.159  15.4% |-----|
  Apply H:                                1796.511  1768.052   7.3% |--|
   HMM T:                                   28.460    28.460   0.1% |
  Subspace diag:                          3130.526     0.048   0.0% |
   calc_h_matrix:                         2220.206   571.344   2.4% ||
    Apply H:                              1648.863  1617.732   6.7% |--|
     HMM T:                                 31.131    31.131   0.1% |
   diagonalize:                            109.902   109.902   0.5% |
   rotate_psi:                             800.370   800.370   3.3% ||
  calc. matrices:                         7074.511  3649.113  15.0% |-----|
   Apply H:                               3425.398  3370.157  13.9% |-----|
    HMM T:                                  55.241    55.241   0.2% |
  diagonalize:                            1926.783  1926.783   7.9% |--|
  rotate_psi:                             1545.342  1545.342   6.4% |--|
 Density:                                 1648.015     0.009   0.0% |
  Atomic density matrices:                   5.324     5.324   0.0% |
  Mix:                                     625.620   625.620   2.6% ||
  Multipole moments:                         0.207     0.207   0.0% |
  Pseudo density:                         1016.856  1016.848   4.2% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              811.466     3.422   0.0% |
  Atomic:                                  181.797   143.301   0.6% |
   XC Correction:                           38.495    38.495   0.2% |
  Calculate atomic Hamiltonians:           441.892   441.892   1.8% ||
  Communicate:                               0.158     0.158   0.0% |
  Poisson:                                   2.121     2.121   0.0% |
  XC 3D grid:                              182.077   182.077   0.8% |
 Orthonormalize:                            61.350     0.003   0.0% |
  calc_s_matrix:                            10.205    10.205   0.0% |
  inverse-cholesky:                          0.843     0.843   0.0% |
  projections:                              33.711    33.711   0.1% |
  rotate_psi_s:                             16.589    16.589   0.1% |
Set symmetry:                                0.017     0.017   0.0% |
Other:                                      93.054    93.054   0.4% |
-------------------------------------------------------------------
Total:                                             24262.838 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 20:14:07 2023
