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

User:   lacmarco@node044.cluster
Date:   Mon Mar 27 12:16:26 2023
Arch:   x86_64
Pid:    82579
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -13577760.494947

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.29 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Au    Pd     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     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 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 12:25:09  -234.050833
iter:   2 12:27:31  -217.329710  -1.33  -1.20
iter:   3 12:29:44  -208.322646  -1.27  -1.27
iter:   4 12:32:03  -228.648789  -0.75  -1.34
iter:   5 12:34:59  -196.148169  -1.13  -1.41
iter:   6 12:38:43  -186.477524  -1.97  -1.75
iter:   7 12:41:45  -183.102800  -2.13  -1.82
iter:   8 12:44:09  -182.063747  -2.40  -1.87
iter:   9 12:46:46  -181.557079  -2.18  -1.96
iter:  10 12:49:10  -182.811902  -2.62  -2.06
iter:  11 12:51:28  -181.050283  -2.95  -2.02
iter:  12 12:53:55  -180.890353  -3.21  -2.19
iter:  13 12:56:22  -180.802432c -3.20  -2.26
iter:  14 12:58:45  -180.719783c -3.22  -2.38
iter:  15 13:01:07  -180.690208c -3.68  -2.49
iter:  16 13:03:32  -180.851953c -3.76  -2.60
iter:  17 13:06:00  -180.624435c -3.77  -2.49
iter:  18 13:08:26  -180.581621c -3.65  -2.74
iter:  19 13:10:41  -180.571970c -3.93  -2.95
iter:  20 13:13:07  -180.565671c -4.69  -3.13
iter:  21 13:15:34  -180.564497c -4.91  -3.19
iter:  22 13:18:03  -180.576963c -4.83  -3.26
iter:  23 13:20:26  -180.563499c -5.04  -3.10
iter:  24 13:22:51  -180.562194c -5.49  -3.37
iter:  25 13:25:18  -180.562519c -5.64  -3.42
iter:  26 13:27:46  -180.562012c -5.67  -3.50
iter:  27 13:30:15  -180.562356c -5.75  -3.58
iter:  28 13:32:44  -180.562721c -5.97  -3.65
iter:  29 13:35:11  -180.562419c -6.23  -3.63
iter:  30 13:37:39  -180.562075c -6.53  -3.75
iter:  31 13:40:06  -180.562241c -6.25  -3.82
iter:  32 13:42:33  -180.562127c -6.31  -3.92
iter:  33 13:45:00  -180.562184c -6.68  -4.01c
iter:  34 13:47:27  -180.562163c -6.87  -4.05c
iter:  35 13:49:55  -180.562154c -6.84  -4.04c
iter:  36 13:52:23  -180.561942c -6.96  -4.13c
iter:  37 13:54:51  -180.561939c -7.20  -4.27c
iter:  38 13:57:20  -180.561875c -7.50c -4.34c

Converged after 38 iterations.

Dipole moment: (-31.290549, 2.702619, 0.065269) |e|*Ang

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

Kinetic:       -298.835237
Potential:      +33.382730
External:        +0.000000
XC:             +91.101839
Entropy (-ST):   -3.475056
Local:           -4.473679
--------------------------
Free energy:   -182.299403
Extrapolated:  -180.561875

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49683    1.43314
  0   470     -0.48966    1.40358
  0   471     -0.47311    1.33207
  0   472     -0.45623    1.25500

  1   469     -0.45133    1.23196
  1   470     -0.43445    1.15072
  1   471     -0.41985    1.07868
  1   472     -0.40334    0.99628


Fermi level: -0.40408

No gap

Forces in eV/Ang:
  0 Pd    0.00483    0.08136   -0.11664
  1 Au    0.11184   -0.09164   -0.62165
  2 Pd    0.09700   -0.08477    0.08264
  3 Pd    0.13337    0.03109    0.09589
  4 Pd    0.03481    0.01171    0.08301
  5 Pd    0.07283    0.04531   -0.24846
  6 Pd    0.35995   -0.03319    0.01800
  7 Pd    0.09248   -0.15690    0.06939
  8 Au   -0.08274    0.16982    0.00348
  9 Pd    0.32261    0.13326    0.06860
 10 Pd    0.13857    0.37571   -0.05411
 11 Pd   -0.20300   -0.06676    0.15212
 12 Pd    0.06025   -0.10169   -0.12153
 13 Pd   -0.02618    0.07148   -0.22824
 14 Pd    0.12319   -0.06381   -0.06726
 15 Pd    0.16910   -0.14633   -0.15815
 16 Au    0.21067   -0.13502   -0.84957
 17 Pd    0.04285   -0.14647    0.05462
 18 Pd    0.19658   -0.06631   -0.04976
 19 Pd    0.07670    0.01616   -0.25986
 20 Pd    0.03668   -0.20663   -0.03112
 21 Au    0.37678    0.11036    0.16259
 22 Pd    0.22390   -0.45722    0.27737
 23 Pd   -0.12530   -0.23803    0.29160
 24 Pd   -0.26834    0.01358    0.12524
 25 Au   -0.16282   -0.24911    0.05694
 26 Au   -0.00787   -0.00382    0.00833
 27 Pd   -0.12744    0.11172    0.18782
 28 Pd    0.04093   -0.06220    0.16880
 29 Pd   -0.08576   -0.01011    0.18384
 30 Pd   -0.07989    0.12309   -0.09267
 31 Pd   -0.07865    0.11456    0.08756
 32 Pd    0.00757    0.00642    0.14155
 33 Pd   -0.00858    0.33318   -0.09868
 34 Pd   -0.21417   -0.05436   -0.03789
 35 Au   -0.29190   -0.09977    0.19689
 36 Pd   -0.09360    0.19706    0.09323
 37 Pd   -0.16915   -0.04417   -0.01613
 38 Pd   -0.07721    0.29956   -0.09049
 39 Pd    0.06022    0.30963   -0.19713
 40 Pd   -0.05233   -0.11743    0.11549
 41 Pd   -0.15346   -0.05014    0.08711
 42 Pd   -0.07871    0.02499    0.08785
 43 Au    0.10289    0.03854    0.26205
 44 Pd   -0.13983   -0.08182    0.04052
 45 Pd   -0.14354   -0.03222   -0.06422
 46 Pd    0.05504    0.14724   -0.10116
 47 Pd   -0.01739    0.02880    0.12227
 48 Pd   -0.15065   -0.00133    0.07503
 49 Pd   -0.19955    0.03914   -0.21737
 50 Au   -0.31249    0.07201   -0.82762
 51 Au   -0.00494    0.32505    0.26018
 52 Au   -0.03940   -0.18341    0.24579
 53 Pd   -0.33865    0.13344   -0.11866
 54 Pd   -0.21497    0.07629   -0.07939
 55 Pd    0.04412   -0.23814    0.10608
 56 Au   -0.04710    0.00295    0.00722
 57 Pd    0.20626   -0.16454    0.14797
 58 Pd    0.30025    0.01210    0.10526
 59 Pd    0.13398   -0.05495   -0.05297
 60 Pd    0.13834    0.04177   -0.18185
 61 Au    0.11791    0.06796    0.60303
 62 Pd   -0.10394   -0.12479    0.08323

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Au            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     3.702754    0.008136    9.988336    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.132220    2.448208    9.937835    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549501   -0.008477   10.008264    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.971902    2.460481   10.009589    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380810    3.277667   12.325133    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965848    0.823656   12.291986    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.575795    3.273177   12.318632    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130284    0.803434   12.323771    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.531526    1.655230   14.634013    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.990826    4.108946   14.640526    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.391187    1.675819   14.628254    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.775794    4.088944   14.648877    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.220883    4.904575   16.938344    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793476    2.464520   16.927674    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.970884    2.450991   16.943772    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.556711    4.900111    9.984185    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.979632    7.358614    9.915043    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.381615    4.900097   10.005462    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.815752    7.365485    9.995024    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.222528    8.192856   12.290847    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.799761    5.713206   12.313720    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.415007    8.202276   12.333092    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.980955    5.688146   12.344570    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.364800    6.529189   14.662825    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.769260    9.011722   14.646190    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.198576    6.528081   14.639359    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.632836    9.009982   14.634498    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.364585    0.011172   16.969280    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.637715    7.365896   16.967378    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.531225   -0.001011   16.968882    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.788105    7.384425   16.941231    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.369464    0.011456   10.008756    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796851    2.458014   10.014155    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.863885    0.033318    9.990132    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.262091    2.451936    9.996211    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.673081    3.266519   12.336522    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.274147    0.838830   12.326156    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.197943    3.272079   12.315220    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.788373    0.849080   12.307783    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.220880    1.669211   14.613952    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.628390    4.083877   14.645214    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.686926    1.633234   14.642377    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.113165    4.098119   14.642451    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.550090    4.918598   16.976703    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.107053    2.449190   16.954550    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.687918    4.911522   16.944076    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.289011    2.472096   16.940382    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.213119    4.917624   10.012227    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.618558    7.371984   10.007503    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.682317    4.918658    9.978263    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.089787    7.379317    9.917238    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.539307    8.223745   12.342851    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.117096    5.715527   12.341412    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.018522    8.204584   12.304966    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.612126    5.741497   12.308893    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.056799    6.529178   14.644273    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.466441    9.010659   14.634387    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.560426    6.536538   14.648462    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.988590    9.011574   14.644191    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.715670   -0.005495   16.945201    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.972399    7.376293   16.932313    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.876534    0.006796   17.010801    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.110642    7.359637   16.958821    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:01:09  -191.500159  -1.41
iter:   2 14:03:31  -197.449895  -1.51  -1.83
iter:   3 14:06:01  -187.182175  -1.91  -1.74
iter:   4 14:08:41  -183.005659  -2.42  -1.94
iter:   5 14:11:19  -181.346729  -2.94  -2.16
iter:   6 14:13:56  -181.113238  -3.27  -2.46
iter:   7 14:16:31  -180.979890c -3.37  -2.56
iter:   8 14:19:10  -180.936208c -3.74  -2.72
iter:   9 14:21:49  -180.922495c -3.83  -2.86
iter:  10 14:24:23  -180.915314c -4.31  -2.97
iter:  11 14:26:59  -180.911411c -4.81  -3.06
iter:  12 14:29:38  -180.908901c -4.85  -3.11
iter:  13 14:32:15  -180.905181c -4.73  -3.22
iter:  14 14:34:56  -180.906473c -5.05  -3.38
iter:  15 14:37:30  -180.905877c -5.40  -3.44
iter:  16 14:40:10  -180.904692c -5.42  -3.56
iter:  17 14:42:49  -180.905625c -5.58  -3.69
iter:  18 14:45:30  -180.904642c -5.65  -3.60
iter:  19 14:48:08  -180.904116c -6.15  -3.78
iter:  20 14:50:47  -180.903995c -6.46  -3.95
iter:  21 14:53:25  -180.904121c -6.40  -4.01c
iter:  22 14:56:05  -180.903983c -6.51  -4.08c
iter:  23 14:58:43  -180.904041c -6.83  -4.20c
iter:  24 15:01:21  -180.904076c -7.06  -4.21c
iter:  25 15:04:01  -180.904068c -7.25  -4.22c
iter:  26 15:06:41  -180.904055c -7.28  -4.33c
iter:  27 15:09:21  -180.904146c -7.34  -4.38c
iter:  28 15:12:00  -180.904127c -7.45c -4.41c

Converged after 28 iterations.

Dipole moment: (-36.551457, 0.461582, 0.072254) |e|*Ang

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

Kinetic:       -314.077939
Potential:      +46.233830
External:        +0.000000
XC:             +93.134971
Entropy (-ST):   -3.485129
Local:           -4.452424
--------------------------
Free energy:   -182.646691
Extrapolated:  -180.904127

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50274    1.42913
  0   470     -0.49763    1.40808
  0   471     -0.47965    1.33050
  0   472     -0.46215    1.25044

  1   469     -0.45859    1.23367
  1   470     -0.44127    1.15033
  1   471     -0.42801    1.08496
  1   472     -0.41219    1.00610


Fermi level: -0.41097

No gap

Forces in eV/Ang:
  0 Pd   -0.01859    0.01287    0.00439
  1 Au   -0.00891    0.01303   -0.19539
  2 Pd    0.02999   -0.01098   -0.00011
  3 Pd    0.08551    0.02220    0.01679
  4 Pd    0.06783   -0.01744    0.03263
  5 Pd    0.01527    0.05822    0.02257
  6 Pd   -0.00783   -0.07605   -0.06121
  7 Pd    0.06094    0.11701   -0.03754
  8 Au    0.01640    0.02723    0.01359
  9 Pd    0.06003    0.00843    0.21207
 10 Pd   -0.00740    0.02474   -0.05436
 11 Pd   -0.06562    0.03752    0.09460
 12 Pd    0.00920   -0.04777   -0.02477
 13 Pd    0.02497    0.00279   -0.12441
 14 Pd    0.02598   -0.02318   -0.06265
 15 Pd    0.01565    0.00993    0.00242
 16 Au   -0.01158   -0.00795   -0.19119
 17 Pd    0.04899   -0.07680    0.03942
 18 Pd    0.03967   -0.05190   -0.02727
 19 Pd    0.02395   -0.02795    0.04534
 20 Pd   -0.02974   -0.06288    0.03581
 21 Au   -0.08522   -0.15806   -0.13978
 22 Pd    0.06836    0.08548   -0.02473
 23 Pd    0.01129   -0.12452    0.13703
 24 Pd    0.08378   -0.01879    0.08965
 25 Au   -0.06041    0.01049   -0.02050
 26 Au   -0.10609    0.02634    0.04690
 27 Pd   -0.02844    0.04743    0.05215
 28 Pd   -0.01474   -0.01584    0.05552
 29 Pd   -0.01811   -0.00201    0.05993
 30 Pd    0.00989    0.05578   -0.02874
 31 Pd   -0.00576    0.06290   -0.00397
 32 Pd   -0.02402    0.04828    0.02995
 33 Pd   -0.00135    0.02357   -0.00556
 34 Pd   -0.04101    0.02216   -0.01402
 35 Au    0.05647   -0.04769   -0.13424
 36 Pd   -0.01174    0.00370    0.00820
 37 Pd   -0.10982    0.07393    0.00542
 38 Pd   -0.07181    0.08429    0.00443
 39 Pd   -0.00841   -0.01502    0.01270
 40 Pd   -0.07527   -0.00702   -0.00571
 41 Pd   -0.02935   -0.01921    0.05420
 42 Pd    0.04760   -0.05358    0.12123
 43 Au    0.04036   -0.05809    0.15943
 44 Pd   -0.04730   -0.01294    0.03286
 45 Pd   -0.03406   -0.03279    0.01961
 46 Pd    0.00664    0.02660   -0.01872
 47 Pd   -0.02405   -0.02280    0.03782
 48 Pd   -0.06428   -0.01689   -0.04569
 49 Pd   -0.04725   -0.04456   -0.01961
 50 Au    0.03251    0.01315   -0.24229
 51 Au    0.06193   -0.11276   -0.26875
 52 Au    0.04308    0.10728   -0.18345
 53 Pd    0.02600   -0.03188   -0.09484
 54 Pd   -0.05530   -0.00341    0.01337
 55 Pd   -0.04826   -0.04393    0.03147
 56 Au    0.04058    0.09772    0.18831
 57 Pd    0.06988   -0.04129    0.06182
 58 Pd   -0.03140    0.05272    0.11460
 59 Pd    0.04793    0.01916    0.06370
 60 Pd    0.03834    0.05426   -0.05507
 61 Au    0.01230    0.04484    0.22138
 62 Pd   -0.03526   -0.00822    0.02764

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Au            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     3.700701    0.010932    9.986947    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.133012    2.448215    9.905341    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.554514   -0.011111   10.009592    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983873    2.463532   10.013070    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.389154    3.275856   12.330222    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968781    0.831067   12.290543    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.580737    3.263916   12.311904    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.138774    0.814308   12.320592    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.532065    1.661108   14.635628    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.002944    4.112075   14.665960    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.392587    1.684752   14.621142    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.764975    4.092163   14.662194    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222916    4.897447   16.933532    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795914    2.466000   16.909702    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.975862    2.447298   16.935495    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.561249    4.898875    9.981896    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.981722    7.355512    9.879332    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.387929    4.888913   10.010870    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.823491    7.358457    9.991089    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.226519    8.189913   12.291830    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796946    5.702641   12.317322    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.411347    8.185939   12.319698    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.992427    5.690531   12.346234    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.364062    6.511046   14.683272    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.774515    9.009787   14.658503    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.189006    6.525242   14.637931    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.620541    9.012942   14.640012    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.359256    0.018424   16.978308    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.636688    7.363071   16.976484    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.527757   -0.001406   16.978738    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.787943    7.392819   16.936431    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.367527    0.020529   10.009722    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.794219    2.463655   10.019886    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.863591    0.041428    9.987894    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.253912    2.453596    9.993988    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.674822    3.259431   12.324321    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.271282    0.842451   12.328608    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.182604    3.279842   12.315580    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.778885    0.863607   12.306824    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.220892    1.672513   14.612211    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.618908    4.081166   14.646434    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.681070    1.630218   14.650006    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.117347    4.092380   14.657779    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.556388    4.912562   16.999239    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.099359    2.446379   16.958976    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.681682    4.907238   16.945283    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.290666    2.477535   16.936593    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.210079    4.915476   10.018548    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.608741    7.370025   10.003481    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.673660    4.914183    9.972488    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.088446    7.381994    9.876023    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.546329    8.216087   12.316250    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.121397    5.724855   12.324360    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.016010    8.203093   12.292164    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.602296    5.742343   12.309138    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.051980    6.520276   14.649603    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.470331    9.021914   14.656101    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.571787    6.529133   14.657954    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.989860    9.017817   14.659042    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.723341   -0.004189   16.951647    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.979041    7.383193   16.923047    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.879857    0.013041   17.045974    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.104912    7.356669   16.963340    ( 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 15:15:51  -183.762683  -2.07
iter:   2 15:18:31  -186.353369  -2.08  -2.10
iter:   3 15:21:08  -183.554988  -2.40  -1.98
iter:   4 15:23:46  -181.200279  -3.11  -2.12
iter:   5 15:26:26  -181.019313  -3.78  -2.64
iter:   6 15:29:05  -180.991792c -4.04  -2.89
iter:   7 15:31:45  -180.980164c -4.45  -3.00
iter:   8 15:34:28  -180.973445c -4.29  -3.11
iter:   9 15:37:09  -180.972550c -4.75  -3.26
iter:  10 15:39:51  -180.971321c -5.27  -3.33
iter:  11 15:42:32  -180.970572c -5.53  -3.39
iter:  12 15:45:12  -180.970121c -5.63  -3.45
iter:  13 15:47:56  -180.968548c -5.30  -3.52
iter:  14 15:50:36  -180.968742c -5.85  -3.71
iter:  15 15:53:16  -180.968616c -6.26  -3.74
iter:  16 15:55:54  -180.968411c -6.36  -3.81
iter:  17 15:58:33  -180.968596c -6.06  -3.82
iter:  18 16:01:13  -180.968510c -6.22  -3.88
iter:  19 16:03:51  -180.968194c -6.54  -4.06c
iter:  20 16:06:29  -180.968208c -6.86  -4.21c
iter:  21 16:09:03  -180.968251c -7.13  -4.27c
iter:  22 16:11:39  -180.968206c -7.30  -4.31c
iter:  23 16:14:19  -180.968248c -7.24  -4.36c
iter:  24 16:16:59  -180.968290c -7.42c -4.41c

Converged after 24 iterations.

Dipole moment: (-37.726159, -0.388252, 0.076287) |e|*Ang

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

Kinetic:       -319.588013
Potential:      +50.816013
External:        +0.000000
XC:             +94.048272
Entropy (-ST):   -3.483484
Local:           -4.502821
--------------------------
Free energy:   -182.710032
Extrapolated:  -180.968290

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50742    1.42961
  0   470     -0.50070    1.40183
  0   471     -0.48339    1.32683
  0   472     -0.46579    1.24613

  1   469     -0.46256    1.23088
  1   470     -0.44519    1.14720
  1   471     -0.43212    1.08273
  1   472     -0.41674    1.00604


Fermi level: -0.41553

No gap

Forces in eV/Ang:
  0 Pd   -0.00594   -0.00385    0.02255
  1 Au    0.00171    0.01253   -0.11659
  2 Pd   -0.00009    0.01541   -0.01294
  3 Pd    0.01821    0.01688   -0.03020
  4 Pd   -0.03956    0.04530    0.06186
  5 Pd   -0.00152   -0.00955    0.07111
  6 Pd   -0.04300    0.05060   -0.02217
  7 Pd   -0.01537    0.00220   -0.03403
  8 Au    0.00137   -0.00305    0.01477
  9 Pd   -0.04573   -0.01395    0.10871
 10 Pd   -0.04252   -0.08399   -0.02781
 11 Pd    0.00336    0.03322    0.05614
 12 Pd   -0.01528    0.00167    0.02442
 13 Pd    0.01887   -0.01705   -0.03305
 14 Pd    0.00334   -0.02052    0.00696
 15 Pd   -0.00180    0.01962   -0.00274
 16 Au   -0.00058   -0.00768   -0.13079
 17 Pd    0.01387   -0.00448    0.00330
 18 Pd   -0.02093   -0.03209   -0.03060
 19 Pd   -0.04817    0.00682    0.06729
 20 Pd   -0.03529    0.01704    0.04968
 21 Au   -0.02860   -0.02172   -0.00460
 22 Pd   -0.01403    0.03815   -0.03130
 23 Pd    0.03226    0.00564    0.03895
 24 Pd   -0.00527   -0.00425   -0.07039
 25 Au    0.01011    0.03342   -0.00107
 26 Au    0.04559   -0.00618    0.01506
 27 Pd   -0.00756    0.01811    0.03064
 28 Pd   -0.03017   -0.00666    0.01656
 29 Pd    0.01657    0.02533    0.06277
 30 Pd    0.03579    0.00234    0.04291
 31 Pd    0.02258    0.00790   -0.03979
 32 Pd    0.00764    0.01815   -0.05023
 33 Pd   -0.01548   -0.01421   -0.01830
 34 Pd   -0.01224    0.02162   -0.02050
 35 Au    0.06790    0.05586   -0.04413
 36 Pd   -0.00754   -0.05769    0.01180
 37 Pd    0.02402    0.03363    0.04550
 38 Pd    0.02008   -0.10049    0.04837
 39 Pd   -0.01579   -0.05646    0.02454
 40 Pd   -0.01244   -0.00373   -0.09911
 41 Pd    0.02315    0.00787   -0.02170
 42 Pd    0.02540    0.01790   -0.02777
 43 Au    0.00048   -0.02084    0.12812
 44 Pd    0.00240   -0.00542    0.05417
 45 Pd    0.00883   -0.01514    0.04545
 46 Pd   -0.01337   -0.01851    0.02975
 47 Pd   -0.00751   -0.02317   -0.01999
 48 Pd    0.01322   -0.02100   -0.07028
 49 Pd   -0.00702   -0.01568   -0.01159
 50 Au    0.01157    0.00899   -0.15295
 51 Au   -0.03672   -0.02498   -0.06481
 52 Au    0.01386    0.01547   -0.06420
 53 Pd    0.11986   -0.00807    0.00596
 54 Pd    0.04305   -0.04455    0.02703
 55 Pd   -0.00171    0.03483   -0.04202
 56 Au    0.04139   -0.01476   -0.01410
 57 Pd   -0.05184    0.01719   -0.03329
 58 Pd   -0.06723   -0.00287   -0.03997
 59 Pd    0.00102    0.03964    0.10307
 60 Pd   -0.01169    0.03858    0.04154
 61 Au   -0.00164    0.02439    0.13969
 62 Pd    0.00202    0.00062    0.02283

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Au            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     3.699270    0.011817    9.988723    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.134055    2.449339    9.876388    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.556714   -0.010504   10.008834    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.990956    2.466861   10.010952    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387237    3.280982   12.340165    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969964    0.832651   12.297750    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.578823    3.266913   12.306884    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.140232    0.817561   12.315562    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.532013    1.663595   14.638059    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.002980    4.112062   14.688742    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.388413    1.679143   14.614924    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.760656    4.097118   14.674601    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221996    4.894692   16.934337    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798999    2.464723   16.898212    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.978612    2.443128   16.933179    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.563428    4.900189    9.979978    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.983415    7.352807    9.846356    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.392065    4.883764   10.013422    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.824506    7.351669    9.985638    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.222224    8.189834   12.299338    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.791720    5.700112   12.324654    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.408356    8.178116   12.315303    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.995734    5.693883   12.344250    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.367240    6.504312   14.696672    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.774338    9.008652   14.654529    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.186167    6.527226   14.637587    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.621986    9.013168   14.643850    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.355835    0.023758   16.986206    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.632746    7.360950   16.982546    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.528218    0.001591   16.990940    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.791989    7.396622   16.939706    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.369306    0.025222   10.005489    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.794307    2.467916   10.016254    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.861502    0.044094    9.984333    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.248489    2.456617    9.990456    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.682510    3.263510   12.315539    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.268882    0.837428   12.331400    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.179488    3.286528   12.321342    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.777751    0.857479   12.312122    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.219210    1.668091   14.613717    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.613812    4.079180   14.634972    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.681197    1.629917   14.650344    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121594    4.092772   14.660016    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.559133    4.908050   17.024419    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.096311    2.444322   16.967513    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.679928    4.903697   16.951092    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.289829    2.477816   16.938523    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.208001    4.911966   10.018824    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.606267    7.366703    9.993632    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.668799    4.910861    9.967961    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.087888    7.384405    9.838470    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.544115    8.211916   12.300210    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.124429    5.729110   12.311624    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.028526    8.202225   12.287904    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.603247    5.737416   12.312226    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.050319    6.520400   14.646688    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.476643    9.023959   14.661862    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.570216    6.527921   14.657780    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.983338    9.019672   14.659668    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.726782    0.000971   16.966563    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.980550    7.390630   16.924167    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.881383    0.018599   17.078662    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.102673    7.355104   16.968183    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:20:50  -181.746854  -2.58
iter:   2 16:23:31  -185.321188  -2.46  -2.37
iter:   3 16:26:11  -181.312367  -2.82  -2.03
iter:   4 16:28:48  -181.019712  -3.79  -2.60
iter:   5 16:31:23  -181.010222c -4.37  -3.06
iter:   6 16:34:00  -181.007614c -4.78  -3.14
iter:   7 16:36:33  -181.002817c -4.92  -3.21
iter:   8 16:39:07  -181.001023c -4.88  -3.35
iter:   9 16:41:43  -181.000306c -5.43  -3.51
iter:  10 16:44:17  -181.000575c -5.79  -3.60
iter:  11 16:46:54  -180.999903c -5.66  -3.60
iter:  12 16:49:30  -180.999277c -5.99  -3.75
iter:  13 16:52:10  -180.999005c -6.13  -3.94
iter:  14 16:54:51  -180.998909c -6.54  -4.06c
iter:  15 16:57:30  -180.998796c -6.74  -4.17c
iter:  16 17:00:09  -180.998704c -6.51  -4.21c
iter:  17 17:02:43  -180.998639c -7.00  -4.36c
iter:  18 17:05:21  -180.998669c -7.23  -4.43c
iter:  19 17:08:00  -180.998643c -7.71c -4.56c

Converged after 19 iterations.

Dipole moment: (-38.881999, -2.023784, 0.077898) |e|*Ang

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

Kinetic:       -325.388195
Potential:      +55.574148
External:        +0.000000
XC:             +95.082399
Entropy (-ST):   -3.473721
Local:           -4.530135
--------------------------
Free energy:   -182.735504
Extrapolated:  -180.998643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51215    1.42828
  0   470     -0.50517    1.39936
  0   471     -0.48832    1.32626
  0   472     -0.47015    1.24284

  1   469     -0.46685    1.22727
  1   470     -0.44940    1.14304
  1   471     -0.43720    1.08285
  1   472     -0.42041    0.99910


Fermi level: -0.42059

No gap

Forces in eV/Ang:
  0 Pd   -0.00131   -0.00992    0.02237
  1 Au    0.00391    0.00530   -0.03531
  2 Pd   -0.00307    0.00787    0.01204
  3 Pd   -0.02966   -0.00482   -0.00513
  4 Pd   -0.04532    0.00565    0.03448
  5 Pd   -0.01576   -0.03735    0.00877
  6 Pd   -0.03116    0.04146   -0.00022
  7 Pd   -0.03761   -0.00795   -0.03037
  8 Au   -0.03326   -0.03144    0.00751
  9 Pd   -0.07400    0.01215    0.00873
 10 Pd   -0.01714   -0.06257    0.01230
 11 Pd    0.01591   -0.01007    0.00540
 12 Pd    0.00465    0.02253    0.02273
 13 Pd   -0.00428   -0.03175    0.03042
 14 Pd   -0.00771   -0.01281    0.05385
 15 Pd   -0.01365    0.01717   -0.02021
 16 Au    0.00065    0.01014   -0.04950
 17 Pd   -0.01502    0.03569   -0.00233
 18 Pd   -0.02737    0.00544    0.00751
 19 Pd    0.01309    0.00115   -0.01196
 20 Pd    0.00727    0.05226    0.01695
 21 Au   -0.04010    0.01948    0.00333
 22 Pd   -0.05994    0.02621    0.00134
 23 Pd   -0.02178    0.07464   -0.01296
 24 Pd   -0.04302    0.03146   -0.02424
 25 Au    0.05526    0.02834    0.02514
 26 Au    0.05397   -0.02498    0.02177
 27 Pd    0.02630   -0.02710    0.00457
 28 Pd   -0.00644    0.00260   -0.01297
 29 Pd    0.01555    0.01182    0.00827
 30 Pd    0.02483    0.00979    0.04675
 31 Pd    0.00956   -0.02378   -0.01167
 32 Pd    0.01417   -0.01852   -0.00136
 33 Pd   -0.00500   -0.02723   -0.01775
 34 Pd    0.02271   -0.00430    0.01275
 35 Au    0.03876   -0.01167   -0.02670
 36 Pd    0.01766   -0.00380   -0.00733
 37 Pd    0.04150   -0.05405    0.01359
 38 Pd    0.03824   -0.05200   -0.00506
 39 Pd   -0.00113   -0.04567    0.02662
 40 Pd    0.04233    0.00095   -0.01923
 41 Pd    0.03392    0.01525   -0.03074
 42 Pd   -0.00087    0.05095   -0.03005
 43 Au   -0.02980    0.02054    0.04934
 44 Pd    0.02321    0.01076    0.02229
 45 Pd    0.01616    0.00282   -0.00500
 46 Pd   -0.00649   -0.01150    0.01130
 47 Pd    0.00725    0.00306   -0.01241
 48 Pd    0.03441    0.00077    0.00644
 49 Pd    0.02559    0.01559   -0.01876
 50 Au   -0.00020   -0.00586   -0.06876
 51 Au   -0.00352   -0.03017   -0.03071
 52 Au    0.00149    0.01116   -0.02244
 53 Pd    0.02667   -0.01674   -0.01106
 54 Pd    0.04768    0.02935   -0.01722
 55 Pd    0.02323    0.03171   -0.02879
 56 Au    0.02601   -0.05200    0.01076
 57 Pd   -0.05498    0.00935   -0.02038
 58 Pd   -0.02422   -0.02941   -0.02494
 59 Pd   -0.01767    0.01012    0.02642
 60 Pd   -0.03968    0.02803    0.04470
 61 Au   -0.01593   -0.01799    0.04209
 62 Pd    0.01262    0.00968   -0.00332

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Au            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     3.698556    0.011068    9.991773    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.134804    2.450287    9.862220    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.557346   -0.009657   10.010259    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.990167    2.467338   10.010196    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.382152    3.282608   12.347161    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968581    0.829216   12.300390    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.574943    3.271657   12.304970    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.136837    0.818611   12.310308    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.528003    1.660857   14.639705    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.995084    4.113846   14.697729    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385465    1.671015   14.614278    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.760530    4.097376   14.679460    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222565    4.896098   16.936831    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799445    2.460659   16.897482    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.978777    2.440235   16.938396    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.562663    4.902528    9.976878    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.984008    7.353169    9.829289    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.391828    4.885821   10.014288    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.822140    7.350067    9.984930    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.223296    8.189617   12.299770    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.791118    5.704894   12.328796    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.402155    8.176875   12.313143    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.990274    5.698348   12.344029    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.365239    6.510074   14.700228    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.769720    9.012052   14.651990    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.191340    6.530958   14.640420    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.627573    9.010477   14.648007    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.357773    0.022371   16.989457    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.630939    7.360509   16.983245    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.529885    0.003674   16.995700    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.795968    7.399565   16.945698    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.370699    0.024307   10.003177    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.795772    2.467216   10.015859    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.860391    0.042088    9.981147    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.249259    2.456973    9.991009    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.689334    3.262226   12.308821    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.270246    0.836157   12.331351    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.182255    3.282254   12.324348    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.781175    0.851207   12.312613    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.218669    1.661705   14.617231    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.616847    4.078606   14.630135    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.684817    1.631413   14.647453    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.122941    4.098477   14.658502    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.556733    4.908877   17.038524    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.097691    2.444911   16.972640    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.680894    4.902787   16.951936    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.289004    2.477006   16.939964    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.208097    4.911306   10.018013    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.608919    7.365837    9.991745    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.669989    4.911518    9.964093    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.087737    7.384488    9.817379    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.543985    8.206248   12.289724    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.125793    5.732575   12.303979    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.034475    8.199737   12.284203    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.608325    5.739995   12.310857    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052247    6.523443   14.643043    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.481714    9.019277   14.666922    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.564277    6.528045   14.656232    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.978901    9.017160   14.658364    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.726173    0.003539   16.973891    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.976680    7.396499   16.928963    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.880079    0.018292   17.094809    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.103132    7.355673   16.969322    ( 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 17:11:54  -181.342915  -2.92
iter:   2 17:14:34  -181.372122  -3.02  -2.56
iter:   3 17:17:20  -181.507546c -3.39  -2.58
iter:   4 17:20:06  -181.020359  -3.99  -2.45
iter:   5 17:22:51  -181.017786  -4.91  -3.25
iter:   6 17:25:34  -181.014735c -5.06  -3.34
iter:   7 17:28:12  -181.013284c -5.16  -3.47
iter:   8 17:30:57  -181.012980c -5.47  -3.62
iter:   9 17:33:41  -181.012612c -6.10  -3.72
iter:  10 17:36:26  -181.013116c -5.83  -3.80
iter:  11 17:39:10  -181.013321c -6.04  -3.76
iter:  12 17:41:55  -181.012500c -6.40  -3.82
iter:  13 17:44:38  -181.012493c -6.76  -4.09c
iter:  14 17:47:13  -181.012431c -6.94  -4.14c
iter:  15 17:50:00  -181.012293c -7.00  -4.25c
iter:  16 17:52:45  -181.012234c -7.01  -4.37c
iter:  17 17:55:28  -181.012320c -7.19  -4.41c
iter:  18 17:58:16  -181.012159c -7.30  -4.34c
iter:  19 18:01:05  -181.012182c -7.80c -4.60c

Converged after 19 iterations.

Dipole moment: (-39.449435, -2.369712, 0.078474) |e|*Ang

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

Kinetic:       -328.772455
Potential:      +58.404447
External:        +0.000000
XC:             +95.621794
Entropy (-ST):   -3.468896
Local:           -4.531521
--------------------------
Free energy:   -182.746630
Extrapolated:  -181.012182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51364    1.42736
  0   470     -0.50718    1.40059
  0   471     -0.49017    1.32685
  0   472     -0.47172    1.24212

  1   469     -0.46784    1.22379
  1   470     -0.45121    1.14347
  1   471     -0.43894    1.08295
  1   472     -0.42157    0.99628


Fermi level: -0.42231

No gap

Forces in eV/Ang:
  0 Pd    0.00295   -0.00354   -0.00442
  1 Au    0.00732   -0.00382   -0.01012
  2 Pd   -0.00198    0.00244    0.00824
  3 Pd   -0.01793   -0.00545    0.01878
  4 Pd   -0.01524   -0.00090    0.01595
  5 Pd   -0.01011   -0.01801   -0.00472
  6 Pd   -0.00282    0.00172    0.00396
  7 Pd   -0.00517   -0.01656   -0.02157
  8 Au   -0.00599   -0.01240   -0.00433
  9 Pd   -0.03126    0.00427    0.00036
 10 Pd   -0.00756   -0.01054    0.02024
 11 Pd    0.00110   -0.00472   -0.01465
 12 Pd    0.01107    0.00852    0.00279
 13 Pd   -0.00610   -0.02249    0.02910
 14 Pd   -0.01113   -0.00181    0.03367
 15 Pd   -0.00198    0.01020   -0.03241
 16 Au   -0.00330    0.00861   -0.02461
 17 Pd   -0.01218    0.01810    0.02038
 18 Pd   -0.00918    0.01149    0.01530
 19 Pd    0.00353    0.00811   -0.00870
 20 Pd    0.01910    0.00916    0.02013
 21 Au    0.00061    0.01992    0.00086
 22 Pd   -0.02029   -0.00733    0.00147
 23 Pd   -0.00935    0.04169   -0.00883
 24 Pd   -0.01705    0.00860    0.00467
 25 Au    0.00567   -0.00096    0.01105
 26 Au    0.01147   -0.00362   -0.00248
 27 Pd    0.02267   -0.02849    0.01364
 28 Pd    0.01412    0.00065    0.00459
 29 Pd    0.00554    0.00046   -0.00797
 30 Pd    0.00548    0.01921    0.01864
 31 Pd    0.00023   -0.01505   -0.00141
 32 Pd   -0.00263   -0.00737    0.03123
 33 Pd    0.00219   -0.01787   -0.02475
 34 Pd    0.01753   -0.00874    0.00449
 35 Au    0.00681    0.00708   -0.00960
 36 Pd   -0.00092   -0.00281   -0.00038
 37 Pd    0.01094   -0.01968    0.00847
 38 Pd    0.01324   -0.02177   -0.00304
 39 Pd    0.00877   -0.02171    0.02608
 40 Pd    0.02787   -0.00283    0.00244
 41 Pd   -0.00027    0.01584   -0.00143
 42 Pd   -0.00427    0.02511   -0.00669
 43 Au   -0.02499    0.02491    0.00419
 44 Pd    0.01318    0.01693    0.00248
 45 Pd    0.00702    0.00703   -0.02159
 46 Pd   -0.00056   -0.00701   -0.00921
 47 Pd    0.00213    0.00324    0.01265
 48 Pd    0.01774    0.00743    0.00868
 49 Pd    0.01853    0.01454   -0.02913
 50 Au    0.00110   -0.00439   -0.03922
 51 Au   -0.00908    0.00620   -0.01571
 52 Au   -0.02085   -0.00498   -0.01915
 53 Pd    0.00440    0.00722   -0.01415
 54 Pd    0.01467    0.00084   -0.01792
 55 Pd    0.02128    0.00229   -0.01298
 56 Au    0.02177   -0.02420   -0.01872
 57 Pd   -0.01693   -0.00319    0.01713
 58 Pd   -0.00597   -0.00742    0.00693
 59 Pd   -0.01983    0.00569   -0.01183
 60 Pd   -0.03121    0.01253    0.02583
 61 Au   -0.00300   -0.01253    0.00685
 62 Pd    0.00239   -0.00388    0.01345

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    53.098    53.098   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    223.899   223.899   1.1% |
Hamiltonian:                                35.303     0.127   0.0% |
 Atomic:                                    14.272    13.110   0.1% |
  XC Correction:                             1.162     1.162   0.0% |
 Calculate atomic Hamiltonians:             15.484    15.484   0.1% |
 Communicate:                                0.187     0.187   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.071     0.071   0.0% |
 XC 3D grid:                                 5.162     5.162   0.0% |
LCAO initialization:                       229.087     0.394   0.0% |
 LCAO eigensolver:                           9.441     0.006   0.0% |
  Calculate projections:                     0.193     0.193   0.0% |
  DenseAtomicCorrection:                     0.108     0.108   0.0% |
  Distribute overlap matrix:                 0.026     0.026   0.0% |
  Orbital Layouts:                           1.610     1.610   0.0% |
  Potential matrix:                          7.397     7.397   0.0% |
  Sum over cells:                            0.102     0.102   0.0% |
 LCAO to grid:                             217.077   217.077   1.0% |
 Set positions (LCAO WFS):                   2.174     0.478   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.258     1.258   0.0% |
  ST tci:                                    0.352     0.352   0.0% |
  mktci:                                     0.083     0.083   0.0% |
PWDescriptor:                                1.071     1.071   0.0% |
Redistribute:                                0.081     0.081   0.0% |
SCF-cycle:                               20108.196   875.431   4.2% |-|
 Davidson:                               17179.665  3240.458  15.6% |-----|
  Apply H:                                1576.842  1548.363   7.5% |--|
   HMM T:                                   28.479    28.479   0.1% |
  Subspace diag:                          2815.367     0.044   0.0% |
   calc_h_matrix:                         2017.909   474.157   2.3% ||
    Apply H:                              1543.753  1512.937   7.3% |--|
     HMM T:                                 30.816    30.816   0.1% |
   diagonalize:                             85.867    85.867   0.4% |
   rotate_psi:                             711.546   711.546   3.4% ||
  calc. matrices:                         6242.214  3145.009  15.2% |-----|
   Apply H:                               3097.204  3040.158  14.7% |-----|
    HMM T:                                  57.046    57.046   0.3% |
  diagonalize:                            1956.269  1956.269   9.4% |---|
  rotate_psi:                             1348.515  1348.515   6.5% |--|
 Density:                                 1332.098     0.009   0.0% |
  Atomic density matrices:                   3.040     3.040   0.0% |
  Mix:                                     475.696   475.696   2.3% ||
  Multipole moments:                         0.155     0.155   0.0% |
  Pseudo density:                          853.197   853.189   4.1% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              667.735     2.988   0.0% |
  Atomic:                                  150.099   120.491   0.6% |
   XC Correction:                           29.608    29.608   0.1% |
  Calculate atomic Hamiltonians:           382.493   382.493   1.8% ||
  Communicate:                               0.641     0.641   0.0% |
  Poisson:                                   1.714     1.714   0.0% |
  XC 3D grid:                              129.800   129.800   0.6% |
 Orthonormalize:                            53.268     0.003   0.0% |
  calc_s_matrix:                             8.928     8.928   0.0% |
  inverse-cholesky:                          0.767     0.767   0.0% |
  projections:                              29.899    29.899   0.1% |
  rotate_psi_s:                             13.671    13.671   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      73.206    73.206   0.4% |
-------------------------------------------------------------------
Total:                                             20723.943 100.0%

Memory usage: 2.04 GiB
Date: Mon Mar 27 18:01:50 2023
