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

User:   lacmarco@node032.cluster
Date:   Mon Mar 27 18:49:25 2023
Arch:   x86_64
Pid:    93978
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: -13335619.218556

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: 253.09 MiB
  Calculator: 1163.55 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: 1052.58 MiB
      Arrays psit_nG: 486.30 MiB
      Eigensolver: 542.35 MiB
      Projections: 5.12 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: 732
Number of bands in calculation: 583
Number of valence electrons: 964
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Au     Pd               
                 Pd     Pd    APd    PPd    Pd     Pd       
                                                            
            Pd     Pd    PAu    PPd    Pd     Au            
       Pd     Pd    PPd    PAu    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    PAu    PPd    Pd                
                                                            
                Pd    PAu    PAu    PPd    Pd               
           Pd    PPd    PPd    PPd    Au                    
                                                            
            Au     Pd     Pd     Pd                         
       Pd     Au     Au     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 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 Au     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 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 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 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     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 18:57:04  -241.616616
iter:   2 18:59:47  -224.275757  -1.31  -1.20
iter:   3 19:02:31  -209.207042  -1.34  -1.27
iter:   4 19:05:15  -199.988476  -0.66  -1.36
iter:   5 19:08:01  -199.718742  -1.55  -1.68
iter:   6 19:10:46  -190.558891  -1.99  -1.72
iter:   7 19:13:31  -188.533373  -2.36  -1.84
iter:   8 19:16:18  -187.702216  -2.39  -1.92
iter:   9 19:19:05  -186.913855  -2.51  -2.00
iter:  10 19:21:50  -186.795744  -2.70  -2.09
iter:  11 19:24:35  -186.730934c -3.14  -2.17
iter:  12 19:27:16  -186.387861c -2.95  -2.21
iter:  13 19:30:00  -186.264903c -3.12  -2.34
iter:  14 19:32:44  -186.071012c -3.03  -2.44
iter:  15 19:35:27  -185.992834c -3.83  -2.66
iter:  16 19:38:11  -185.988862c -4.05  -2.73
iter:  17 19:40:57  -185.998622c -4.17  -2.80
iter:  18 19:43:42  -185.956956c -4.20  -2.81
iter:  19 19:46:29  -185.952090c -4.39  -3.02
iter:  20 19:49:19  -185.947839c -4.60  -3.11
iter:  21 19:52:08  -185.946954c -4.86  -3.23
iter:  22 19:54:56  -185.944632c -4.87  -3.29
iter:  23 19:57:45  -185.943920c -5.27  -3.41
iter:  24 20:00:35  -185.943626c -5.74  -3.49
iter:  25 20:03:23  -185.942747c -5.96  -3.53
iter:  26 20:06:12  -185.942681c -5.91  -3.62
iter:  27 20:09:01  -185.942397c -5.86  -3.68
iter:  28 20:11:43  -185.942265c -6.27  -3.76
iter:  29 20:14:22  -185.942220c -6.26  -3.84
iter:  30 20:17:02  -185.942305c -6.23  -3.90
iter:  31 20:19:40  -185.942196c -6.48  -3.90
iter:  32 20:22:19  -185.942320c -6.36  -3.98
iter:  33 20:24:57  -185.942148c -6.88  -4.16c
iter:  34 20:27:38  -185.942280c -7.03  -4.25c
iter:  35 20:30:17  -185.942267c -7.33  -4.43c
iter:  36 20:32:57  -185.942309c -7.54c -4.46c

Converged after 36 iterations.

Dipole moment: (-29.904359, 1.056688, 0.001857) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -315.410283
Potential:      +37.720416
External:        +0.000000
XC:             +98.232864
Entropy (-ST):   -3.658196
Local:           -4.656208
--------------------------
Free energy:   -187.771407
Extrapolated:  -185.942309

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45273    1.40754
  0   481     -0.43682    1.33913
  0   482     -0.43449    1.32879
  0   483     -0.41650    1.24631

  1   480     -0.39214    1.12897
  1   481     -0.37201    1.02906
  1   482     -0.36112    0.97460
  1   483     -0.34868    0.91261


Fermi level: -0.36620

No gap

Forces in eV/Ang:
  0 Au   -0.10174   -0.16722   -0.45132
  1 Pd    0.07006    0.19400   -0.08055
  2 Au    0.20437   -0.01603   -0.45525
  3 Pd    0.08845    0.02207   -0.17901
  4 Au    0.21086    0.11784   -0.18191
  5 Pd    0.01992   -0.30535    0.06899
  6 Au   -0.25942    0.03707    0.01191
  7 Pd   -0.04202   -0.01576    0.35691
  8 Pd   -0.34002   -0.12625   -0.05282
  9 Pd   -0.09742    0.39815    0.09012
 10 Au    0.19020   -0.05146   -0.23828
 11 Pd    0.18665    0.18977    0.07876
 12 Pd    0.05465   -0.13578   -0.08164
 13 Pd    0.30523    0.17361    0.06889
 14 Pd    0.01352    0.02912   -0.05226
 15 Au   -0.23148    0.25044    0.61179
 16 Pd   -0.01544    0.09164   -0.03201
 17 Pd   -0.07210   -0.13115    0.10633
 18 Pd   -0.11548    0.11004   -0.05529
 19 Pd   -0.05168   -0.13018    0.03769
 20 Pd    0.00155   -0.09184    0.23602
 21 Pd   -0.02832    0.22278    0.23066
 22 Pd    0.03738   -0.19822    0.09364
 23 Pd   -0.00778    0.29664    0.02011
 24 Pd   -0.03041   -0.19810   -0.17903
 25 Pd    0.18089    0.12098   -0.24920
 26 Pd   -0.07155   -0.06385   -0.21522
 27 Pd   -0.25211   -0.08641   -0.26943
 28 Au    0.10849   -0.30751    0.65330
 29 Pd   -0.00682   -0.06949    0.07355
 30 Pd   -0.15629   -0.03556   -0.01381
 31 Au    0.03673   -0.01550    0.44997
 32 Pd    0.13625   -0.00025    0.08228
 33 Pd   -0.14807   -0.17463   -0.06590
 34 Pd   -0.19271   -0.12877    0.08663
 35 Au   -0.00062    0.01348   -0.45923
 36 Pd   -0.02461    0.04754    0.25667
 37 Pd   -0.12397    0.02433    0.23853
 38 Pd    0.05969   -0.06303    0.37156
 39 Pd    0.12954   -0.21706   -0.09317
 40 Pd    0.13204    0.16246   -0.03440
 41 Pd   -0.08599   -0.16522   -0.07562
 42 Pd    0.06591    0.15087   -0.04208
 43 Pd   -0.01214   -0.10489    0.08133
 44 Pd   -0.06028    0.10543   -0.07488
 45 Pd   -0.15035   -0.00207   -0.09794
 46 Pd   -0.01313   -0.07821    0.01304
 47 Pd   -0.01138    0.02743   -0.12326
 48 Au   -0.07409    0.18308   -0.46460
 49 Pd    0.15154   -0.00423    0.09175
 50 Pd    0.18814    0.14840    0.06497
 51 Pd   -0.01917   -0.00734    0.13198
 52 Pd   -0.07053   -0.05892   -0.11140
 53 Pd    0.00365    0.12590   -0.07683
 54 Pd    0.03549    0.04784   -0.08037
 55 Pd    0.03417    0.05012    0.08754
 56 Au   -0.00038   -0.02986   -0.02831
 57 Pd    0.10987   -0.08373   -0.23171
 58 Pd    0.08964   -0.12354   -0.04814
 59 Au   -0.03767    0.01596   -0.02042
 60 Pd    0.01457    0.17653    0.02855
 61 Pd   -0.15650   -0.09878    0.03913
 62 Pd    0.07611    0.02848    0.04842
 63 Pd    0.11425   -0.07555    0.05707

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.692098   -0.016722    9.954868    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128042    2.476772    9.991945    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.560237   -0.001603    9.954475    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967410    2.459579    9.982099    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.398415    3.288280   12.298641    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960557    0.788589   12.323731    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.513859    3.280203   12.318024    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.116834    0.817548   12.352524    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.505799    1.625623   14.628383    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948823    4.135435   14.642678    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.396349    1.633102   14.609837    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.814758    4.114597   14.641541    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.220323    4.901166   16.942334    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.826617    2.474733   16.957387    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.378681    4.917656   16.945272    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.935417    2.482416   17.011677    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.538257    4.923909    9.996799    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.951355    7.359001   10.010633    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.365782    4.925748    9.994471    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.790926    7.359098   10.003769    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215013    8.182056   12.340434    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793262    5.756146   12.339899    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381067    8.171418   12.326196    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957787    5.763532   12.318844    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374288    6.533182   14.615762    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.814183    9.022462   14.608745    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.207704    6.546607   14.612143    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.608411    9.001724   14.606723    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.388178   -0.030751   17.015828    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632941    7.365167   16.957853    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.524171   -0.003556   16.949117    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.799767    7.370566   16.995495    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.390955   -0.000025   10.008228    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.781287    2.439910    9.993410    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.845472   -0.012877   10.008663    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283445    2.458721    9.954077    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699810    3.281250   12.342500    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.271111    0.821557   12.340685    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.220827    3.270193   12.353988    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.809048    0.797418   12.307516    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.228062    1.654494   14.630225    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.625023    4.079098   14.626103    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.708863    1.653335   14.629457    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119822    4.085131   14.641798    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.533773    4.925287   16.943010    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.106001    2.457165   16.940704    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.700959    4.906923   16.951801    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.282369    2.460115   16.938171    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.207449    4.933052    9.953540    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.648777    7.371693   10.009175    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.721086    4.929584   10.006497    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.119119    7.371382   10.013198    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.532748    8.185348   12.305693    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121402    5.746458   12.309149    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.055936    8.196024   12.308795    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.637040    5.738880   12.325587    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.052349    6.550007   14.630834    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.482138    9.001991   14.610494    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.548764    6.540639   14.628851    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.954798    9.011961   14.631623    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.703729    0.017653   16.953352    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.942915    7.362239   16.954411    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.872354    0.002848   16.955339    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.132461    7.364561   16.956205    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:36:53  -190.972321  -1.62
iter:   2 20:39:36  -188.377307  -2.01  -1.99
iter:   3 20:42:20  -191.362634  -2.34  -2.16
iter:   4 20:45:04  -186.577931  -2.80  -1.97
iter:   5 20:47:46  -186.338877  -3.37  -2.49
iter:   6 20:50:28  -186.247100c -3.38  -2.66
iter:   7 20:53:12  -186.219761c -3.67  -2.80
iter:   8 20:55:56  -186.209927c -3.92  -2.91
iter:   9 20:58:37  -186.203724c -4.54  -3.03
iter:  10 21:01:15  -186.204923c -4.77  -3.11
iter:  11 21:03:56  -186.211974c -4.74  -3.13
iter:  12 21:06:36  -186.196804c -4.96  -3.08
iter:  13 21:09:17  -186.195969c -5.18  -3.31
iter:  14 21:11:59  -186.196465c -5.44  -3.41
iter:  15 21:14:40  -186.195519c -5.64  -3.46
iter:  16 21:17:22  -186.195957c -5.71  -3.53
iter:  17 21:20:03  -186.196821c -5.72  -3.57
iter:  18 21:22:47  -186.194998c -5.92  -3.49
iter:  19 21:25:32  -186.194704c -6.08  -3.70
iter:  20 21:28:17  -186.194705c -6.01  -3.79
iter:  21 21:31:02  -186.194449c -6.18  -3.87
iter:  22 21:33:47  -186.194574c -6.32  -3.93
iter:  23 21:36:33  -186.194686c -6.53  -3.98
iter:  24 21:39:16  -186.194518c -6.72  -3.94
iter:  25 21:42:07  -186.194541c -7.01  -4.07c
iter:  26 21:44:56  -186.194630c -6.86  -4.14c
iter:  27 21:47:45  -186.194602c -7.15  -4.20c
iter:  28 21:50:32  -186.194698c -7.32  -4.25c
iter:  29 21:53:18  -186.194724c -7.41c -4.29c

Converged after 29 iterations.

Dipole moment: (-29.336734, 2.519348, -0.000613) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -330.174478
Potential:      +50.314539
External:        +0.000000
XC:            +100.125075
Entropy (-ST):   -3.657265
Local:           -4.631228
--------------------------
Free energy:   -188.023356
Extrapolated:  -186.194724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45423    1.39526
  0   481     -0.44351    1.34909
  0   482     -0.43418    1.30749
  0   483     -0.41818    1.23339

  1   480     -0.39253    1.10907
  1   481     -0.37599    1.02679
  1   482     -0.36820    0.98785
  1   483     -0.35628    0.92837


Fermi level: -0.37063

No gap

Forces in eV/Ang:
  0 Au   -0.00247   -0.03225   -0.10972
  1 Pd    0.00259    0.00948    0.01130
  2 Au    0.00206   -0.00633   -0.15494
  3 Pd    0.01513    0.01336   -0.02306
  4 Au   -0.05449    0.06615   -0.02649
  5 Pd   -0.03641   -0.02353   -0.06905
  6 Au    0.11195    0.01837   -0.01056
  7 Pd   -0.08644   -0.08761   -0.16100
  8 Pd    0.09080    0.06576    0.11441
  9 Pd    0.00783   -0.05664   -0.00168
 10 Au   -0.07837    0.02631    0.22428
 11 Pd   -0.00967    0.03529    0.05082
 12 Pd    0.06992   -0.00041   -0.05228
 13 Pd    0.02958    0.00619   -0.01723
 14 Pd    0.03032    0.03206   -0.02189
 15 Au    0.00796   -0.02989    0.15697
 16 Pd    0.02771    0.04360    0.00287
 17 Pd   -0.05086   -0.04716    0.04512
 18 Pd   -0.05272    0.05998   -0.01065
 19 Pd    0.00389   -0.00111    0.06973
 20 Pd   -0.01479   -0.00884   -0.11648
 21 Pd    0.06282    0.01033   -0.04095
 22 Pd   -0.00215    0.06137   -0.02970
 23 Pd   -0.04715    0.01545   -0.02934
 24 Pd    0.05110    0.06000    0.10545
 25 Pd   -0.07590   -0.10102    0.06070
 26 Pd   -0.04105   -0.00640    0.08876
 27 Pd    0.04165   -0.01059    0.08247
 28 Au   -0.00603    0.00826    0.18669
 29 Pd   -0.02368   -0.06620   -0.02406
 30 Pd   -0.01219    0.00065   -0.03649
 31 Au   -0.03264   -0.00273    0.12901
 32 Pd    0.04439   -0.00472    0.01560
 33 Pd    0.01704   -0.03908   -0.02637
 34 Pd   -0.02295   -0.05648    0.03769
 35 Au   -0.02658    0.03572   -0.13345
 36 Pd   -0.10138    0.01847   -0.01270
 37 Pd    0.03938   -0.00590   -0.08260
 38 Pd    0.05615    0.04622   -0.08270
 39 Pd    0.06660   -0.05602   -0.03583
 40 Pd    0.02437    0.00318    0.06799
 41 Pd    0.03705    0.02511    0.02596
 42 Pd   -0.04707    0.01394    0.03638
 43 Pd   -0.02785    0.02373    0.06443
 44 Pd   -0.08776    0.06111    0.00200
 45 Pd   -0.09232    0.01370   -0.01714
 46 Pd   -0.02621   -0.03696   -0.01966
 47 Pd    0.02821    0.00803   -0.05935
 48 Au   -0.02466   -0.02208   -0.12749
 49 Pd    0.06238    0.01185    0.09765
 50 Pd    0.04280    0.04292    0.08592
 51 Pd   -0.00762    0.00440    0.03244
 52 Pd    0.02290   -0.02819   -0.02609
 53 Pd   -0.00011    0.05585    0.02836
 54 Pd    0.00634   -0.02721   -0.01021
 55 Pd   -0.02494   -0.03662   -0.05985
 56 Au    0.00766   -0.02691    0.05520
 57 Pd   -0.02172   -0.03438    0.01133
 58 Pd   -0.03177    0.00625   -0.04395
 59 Au    0.08046   -0.03528    0.06487
 60 Pd    0.00425    0.04711   -0.05661
 61 Pd   -0.01595   -0.02653   -0.02891
 62 Pd    0.02805    0.02426   -0.01781
 63 Pd    0.05161   -0.05631   -0.01348

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.690555   -0.022238    9.937584    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129198    2.480218    9.992125    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.563030   -0.002474    9.932361    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.970124    2.461270    9.977406    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.395312    3.296757   12.293549    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956960    0.782255   12.317302    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.522424    3.282612   12.317058    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107168    0.808089   12.340004    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.511112    1.630983   14.639811    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948424    4.134465   14.643636    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.390462    1.635235   14.630542    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.816088    4.120718   14.647906    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.228402    4.899412   16.935779    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.833590    2.477575   16.956433    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.382056    4.921411   16.942299    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.933342    2.482412   17.035978    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540991    4.929672    9.996699    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.945070    7.352364   10.016743    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.358753    4.933475    9.992649    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.790686    7.357340   10.011615    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.213469    8.179965   12.331096    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799546    5.760045   12.338477    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381311    8.175408   12.324237    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952704    5.768903   12.315996    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.379306    6.537028   14.624653    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.808439    9.013309   14.612022    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.202463    6.545126   14.618813    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.609637    8.999516   14.612045    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.388908   -0.033753   17.043794    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.630352    7.357293   16.956237    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.520913   -0.003935   16.945086    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.796779    7.370082   17.014802    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.397364   -0.000527   10.010914    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.781222    2.433578    9.989792    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.840618   -0.020470   10.013739    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.280627    2.462666    9.934184    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.688784    3.283801   12.344392    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.273711    0.821240   12.334960    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.227514    3.274284   12.349928    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.817720    0.788761   12.302554    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.232302    1.656878   14.636979    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.627856    4.079671   14.627895    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704718    1.656709   14.632772    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116725    4.086318   14.649633    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.523737    4.933076   16.942278    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.094347    2.458587   16.937658    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698022    4.902031   16.949888    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.285207    2.461309   16.930345    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.203909    4.933026    9.934209    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.657281    7.372892   10.020652    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.727981    4.935990   10.016397    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118072    7.371754   10.018291    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534279    8.181626   12.301532    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121436    5.753948   12.311178    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057053    8.193751   12.306703    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634834    5.735641   12.320363    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.053154    6.546785   14.636312    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.481226    8.997302   14.608772    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546536    6.539743   14.623599    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.962829    9.008432   14.638222    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704361    0.024857   16.947728    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.939256    7.358190   16.951849    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.876278    0.005771   16.954067    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.139356    7.357657   16.955499    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:57:20  -187.411319  -2.47
iter:   2 22:00:08  -190.353222  -2.34  -2.31
iter:   3 22:02:57  -187.181035  -2.66  -2.05
iter:   4 22:05:42  -186.297250  -3.50  -2.37
iter:   5 22:08:30  -186.249376  -4.14  -2.93
iter:   6 22:11:18  -186.242559c -4.52  -3.14
iter:   7 22:14:05  -186.240398c -4.88  -3.20
iter:   8 22:16:57  -186.235999c -4.74  -3.29
iter:   9 22:19:48  -186.235350c -5.12  -3.46
iter:  10 22:22:39  -186.235574c -5.69  -3.56
iter:  11 22:25:30  -186.234951c -5.86  -3.57
iter:  12 22:28:19  -186.234397c -5.98  -3.65
iter:  13 22:31:08  -186.234320c -5.71  -3.77
iter:  14 22:33:56  -186.234234c -6.22  -3.87
iter:  15 22:36:45  -186.234237c -6.56  -3.97
iter:  16 22:39:32  -186.234248c -6.65  -4.00
iter:  17 22:42:19  -186.234197c -6.58  -3.99
iter:  18 22:45:06  -186.234068c -6.62  -4.10c
iter:  19 22:47:54  -186.234012c -6.91  -4.26c
iter:  20 22:50:42  -186.233988c -7.03  -4.38c
iter:  21 22:53:26  -186.233994c -7.40c -4.45c

Converged after 21 iterations.

Dipole moment: (-29.533236, 2.164375, 0.002239) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -331.340036
Potential:      +51.139347
External:        +0.000000
XC:            +100.508264
Entropy (-ST):   -3.656399
Local:           -4.713369
--------------------------
Free energy:   -188.062193
Extrapolated:  -186.233994

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45774    1.39399
  0   481     -0.44730    1.34897
  0   482     -0.43619    1.29928
  0   483     -0.42090    1.22818

  1   480     -0.39529    1.10384
  1   481     -0.38008    1.02817
  1   482     -0.37182    0.98688
  1   483     -0.36063    0.93107


Fermi level: -0.37444

No gap

Forces in eV/Ang:
  0 Au   -0.01169    0.01046   -0.07808
  1 Pd   -0.01258   -0.01559    0.03365
  2 Au   -0.01329    0.00973   -0.10238
  3 Pd    0.00004    0.00178   -0.01571
  4 Au    0.02615   -0.04295    0.05289
  5 Pd   -0.02304    0.04175   -0.00934
  6 Au   -0.01055   -0.03916    0.01679
  7 Pd   -0.00382   -0.00543   -0.12208
  8 Pd    0.06043    0.02639    0.01930
  9 Pd    0.02334   -0.07305    0.02479
 10 Au   -0.03369   -0.00374    0.07812
 11 Pd   -0.04788   -0.03878   -0.04323
 12 Pd    0.03667    0.02108    0.01397
 13 Pd   -0.03047   -0.01886    0.02027
 14 Pd   -0.00351   -0.01040    0.00593
 15 Au    0.00883   -0.00195    0.10227
 16 Pd    0.00061   -0.01259   -0.02326
 17 Pd   -0.00658    0.01182   -0.02364
 18 Pd   -0.00149    0.01493   -0.02640
 19 Pd    0.01328    0.01680    0.01321
 20 Pd    0.00540    0.04148   -0.06275
 21 Pd    0.02876   -0.04163   -0.04647
 22 Pd   -0.02223    0.05456   -0.03365
 23 Pd    0.02066   -0.02159    0.04086
 24 Pd    0.01905    0.03260    0.05252
 25 Pd   -0.00264   -0.03912    0.03875
 26 Pd    0.00641    0.03816    0.05857
 27 Pd    0.05374    0.01385    0.07707
 28 Au    0.00115    0.00233    0.09465
 29 Pd   -0.00704   -0.01766   -0.00511
 30 Pd    0.01649   -0.00397   -0.01963
 31 Au   -0.02007    0.01658    0.10582
 32 Pd   -0.00792    0.01044   -0.03007
 33 Pd    0.02278    0.01206   -0.00627
 34 Pd    0.05157   -0.00822   -0.02415
 35 Au    0.00316    0.00288   -0.06902
 36 Pd    0.01074   -0.01727   -0.06083
 37 Pd    0.03981    0.00007   -0.09748
 38 Pd   -0.02311    0.01783   -0.11814
 39 Pd   -0.02221    0.07803    0.09508
 40 Pd   -0.04993   -0.04455   -0.03047
 41 Pd    0.01248    0.05887   -0.02713
 42 Pd    0.02073   -0.03547   -0.06635
 43 Pd    0.01442    0.00366   -0.04106
 44 Pd   -0.02373   -0.01169    0.01588
 45 Pd   -0.00643    0.00877    0.03449
 46 Pd   -0.02139   -0.00022    0.04249
 47 Pd    0.00303   -0.00042    0.03433
 48 Au   -0.01129   -0.02597   -0.07868
 49 Pd    0.00782   -0.00130    0.02177
 50 Pd    0.00193   -0.00895    0.03840
 51 Pd   -0.00674   -0.00226   -0.04847
 52 Pd    0.05388    0.02213    0.05932
 53 Pd   -0.01276   -0.03706    0.06356
 54 Pd   -0.02244   -0.01600    0.07171
 55 Pd   -0.03708   -0.02274   -0.01950
 56 Au   -0.03448    0.00648   -0.00135
 57 Pd   -0.03401    0.03333    0.06509
 58 Pd   -0.00189    0.01758   -0.04047
 59 Au   -0.01126   -0.00587   -0.01656
 60 Pd    0.00826   -0.00873    0.00095
 61 Pd    0.01071    0.00067    0.00165
 62 Pd   -0.00812   -0.00239   -0.01030
 63 Pd   -0.00402    0.01035   -0.00065

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.687766   -0.024365    9.916790    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128465    2.480823    9.996199    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.563676   -0.001699    9.906059    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.971881    2.462425    9.972188    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.398331    3.295796   12.297099    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952329    0.783120   12.313360    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.523807    3.278832   12.318853    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.101831    0.802776   12.319881    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.519812    1.636350   14.647529    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.950785    4.126490   14.647799    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.384217    1.635502   14.649437    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.811419    4.119545   14.645698    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.237342    4.900634   16.934054    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.834504    2.477357   16.958982    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.383280    4.921996   16.941386    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.932317    2.483440   17.064113    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542299    4.931252    9.993444    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.940835    7.350063   10.017117    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.354605    4.939687    9.988040    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.792043    7.358029   10.017288    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.213445    8.183920   12.319636    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.806167    5.757607   12.332903    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378711    8.183435   12.319379    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952936    5.770170   12.320083    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.384041    6.542115   14.634855    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806276    9.004436   14.617377    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.200429    6.549082   14.628559    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.615959    8.999828   14.623287    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.389964   -0.036462   17.072899    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.628158    7.350862   16.955173    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.520710   -0.004818   16.940520    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.792913    7.371940   17.040184    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.400091    0.000596   10.008687    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.783412    2.431232    9.986904    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.844055   -0.025835   10.013452    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.279690    2.464999    9.913288    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.684791    3.283005   12.338657    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.279526    0.821222   12.320696    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.227995    3.278248   12.334440    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.819627    0.793715   12.312140    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.228476    1.653024   14.636046    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.630401    4.086796   14.624814    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.705786    1.654457   14.625462    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117068    4.086826   14.648426    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.515524    4.935811   16.943621    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.087163    2.460404   16.940211    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693753    4.899261   16.954598    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.286903    2.461967   16.930462    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.200359    4.930555    9.912290    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.663148    7.373274   10.029459    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.732496    4.938645   10.026487    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116592    7.371599   10.015063    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.541697    8.182438   12.306729    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119802    5.753328   12.320069    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.054834    8.190817   12.314670    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.629104    5.731375   12.315765    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.049027    6.545940   14.638610    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.476906    8.998991   14.615274    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545683    6.540980   14.615547    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.965002    9.006059   14.639106    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.705820    0.028064   16.945310    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.938104    7.355835   16.951040    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.877483    0.007003   16.952360    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.142712    7.355322   16.955370    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:57:11  -186.662112  -2.63
iter:   2 22:59:50  -186.917923  -2.88  -2.50
iter:   3 23:02:30  -186.841099c -3.19  -2.45
iter:   4 23:05:07  -186.271370  -3.86  -2.42
iter:   5 23:07:44  -186.266451  -4.68  -3.16
iter:   6 23:10:21  -186.263272c -4.79  -3.25
iter:   7 23:12:59  -186.261484c -5.11  -3.36
iter:   8 23:15:37  -186.260790c -5.21  -3.49
iter:   9 23:18:14  -186.260466c -5.65  -3.60
iter:  10 23:20:51  -186.261602c -5.62  -3.70
iter:  11 23:23:28  -186.261504c -5.67  -3.62
iter:  12 23:26:05  -186.260058c -5.99  -3.64
iter:  13 23:28:33  -186.260030c -6.37  -3.98
iter:  14 23:30:54  -186.259856c -6.72  -3.99
iter:  15 23:33:21  -186.259827c -6.86  -4.10c
iter:  16 23:35:49  -186.259767c -6.87  -4.16c
iter:  17 23:38:16  -186.259778c -6.73  -4.19c
iter:  18 23:40:44  -186.259687c -6.91  -4.13c
iter:  19 23:43:16  -186.259686c -7.30  -4.37c
iter:  20 23:45:47  -186.259625c -7.27  -4.43c
iter:  21 23:48:20  -186.259646c -7.51c -4.52c

Converged after 21 iterations.

Dipole moment: (-28.685917, 2.285384, 0.001322) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -335.348523
Potential:      +54.424751
External:        +0.000000
XC:            +101.209206
Entropy (-ST):   -3.649409
Local:           -4.720375
--------------------------
Free energy:   -188.084350
Extrapolated:  -186.259646

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46020    1.39163
  0   481     -0.44943    1.34508
  0   482     -0.43882    1.29751
  0   483     -0.42261    1.22200

  1   480     -0.39705    1.09764
  1   481     -0.38312    1.02831
  1   482     -0.37509    0.98817
  1   483     -0.36263    0.92598


Fermi level: -0.37746

No gap

Forces in eV/Ang:
  0 Au    0.00225    0.01436   -0.06732
  1 Pd   -0.00872   -0.01735   -0.00450
  2 Au   -0.00332    0.01372   -0.05073
  3 Pd    0.00104    0.00573    0.01131
  4 Au   -0.00816   -0.04450    0.01208
  5 Pd    0.00077    0.02503    0.01225
  6 Au   -0.01100   -0.01486    0.00203
  7 Pd    0.05594    0.00683   -0.02508
  8 Pd   -0.01592   -0.02832   -0.02146
  9 Pd    0.00824   -0.01494    0.04645
 10 Au   -0.01570   -0.02589    0.03122
 11 Pd    0.00884   -0.03467   -0.03424
 12 Pd   -0.02687    0.00433    0.01671
 13 Pd   -0.02804   -0.00913    0.03061
 14 Pd   -0.00756   -0.02321    0.02299
 15 Au   -0.00361    0.00438    0.05349
 16 Pd   -0.01061   -0.02644    0.02114
 17 Pd    0.00926    0.02587   -0.02305
 18 Pd    0.01290   -0.02326    0.00831
 19 Pd    0.00693    0.01752   -0.02733
 20 Pd    0.00617    0.04789    0.03200
 21 Pd   -0.01726   -0.00543   -0.00602
 22 Pd    0.00422   -0.00931   -0.01577
 23 Pd    0.05781   -0.04913    0.03028
 24 Pd    0.00700   -0.00966   -0.00770
 25 Pd    0.04830    0.02851   -0.02161
 26 Pd   -0.01101    0.03375   -0.00217
 27 Pd    0.00605    0.03232    0.02112
 28 Au   -0.00357    0.00207    0.04409
 29 Pd    0.00734    0.02304    0.03634
 30 Pd    0.02546    0.00368    0.01593
 31 Au   -0.00202    0.00261    0.06069
 32 Pd   -0.00712    0.00684    0.01309
 33 Pd    0.00608    0.01276    0.00281
 34 Pd    0.02353    0.01529   -0.01049
 35 Au    0.01662   -0.00922   -0.03836
 36 Pd    0.02876   -0.03021   -0.03996
 37 Pd   -0.00305    0.02037   -0.05345
 38 Pd   -0.00982   -0.01767   -0.06184
 39 Pd   -0.04462    0.03786    0.05421
 40 Pd   -0.00287    0.01206   -0.05717
 41 Pd   -0.03321   -0.01710   -0.03972
 42 Pd    0.02943   -0.02888   -0.07039
 43 Pd    0.00465   -0.00919   -0.02647
 44 Pd    0.01321   -0.03644   -0.00354
 45 Pd    0.03534    0.00315    0.01755
 46 Pd    0.00791    0.01819    0.02880
 47 Pd   -0.01728   -0.00943    0.00144
 48 Au    0.00846    0.00031   -0.04160
 49 Pd   -0.01827   -0.00424   -0.01367
 50 Pd   -0.01708   -0.02417    0.00237
 51 Pd    0.00990    0.00403    0.01012
 52 Pd   -0.02354    0.03651    0.02272
 53 Pd    0.00546   -0.03163    0.00721
 54 Pd    0.01750    0.02243    0.04352
 55 Pd   -0.03604    0.01158    0.00790
 56 Au   -0.00975    0.00205    0.00378
 57 Pd   -0.02165    0.02842    0.06774
 58 Pd    0.01169   -0.00173    0.02583
 59 Au   -0.03324    0.03438   -0.03237
 60 Pd   -0.00226   -0.01985    0.00623
 61 Pd    0.00506    0.00705    0.00766
 62 Pd   -0.01503   -0.01102    0.00022
 63 Pd   -0.02869    0.02473   -0.00457

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.687036   -0.024351    9.898121    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127360    2.479411    9.996766    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.563961    0.000109    9.886863    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.973133    2.463937    9.971255    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.396903    3.291845   12.298383    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950225    0.785242   12.312120    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.525372    3.276520   12.319296    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.105303    0.799701   12.307512    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.521744    1.635559   14.649880    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952481    4.121763   14.655253    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.378669    1.632754   14.664491    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.811593    4.116118   14.642255    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.238220    4.901178   16.934100    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.832610    2.476690   16.963389    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.383512    4.920058   16.943457    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.931239    2.484017   17.084590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541994    4.929630    9.995459    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.939313    7.351221   10.015726    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.353431    4.940198    9.987533    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793303    7.360198   10.017229    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.213829    8.190852   12.318138    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.807330    5.757117   12.330035    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378645    8.185558   12.315382    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959323    5.765097   12.324355    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.387623    6.543404   14.639103    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.810392    9.003303   14.617028    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.197042    6.554261   14.632846    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.618989    9.003711   14.630755    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.389842   -0.037385   17.093347    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.627865    7.350180   16.959240    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.523324   -0.004618   16.940379    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.790783    7.372642   17.059698    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.401483    0.001657   10.010544    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.784923    2.430755    9.985603    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.846922   -0.027143   10.013307    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.280889    2.465450    9.897749    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.684559    3.279420   12.332103    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281456    0.823832   12.308049    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.228617    3.278103   12.320682    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.816428    0.797845   12.320542    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.228171    1.654159   14.630082    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.627484    4.086650   14.619294    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.708765    1.650802   14.615151    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116921    4.086169   14.646689    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.512455    4.933697   16.943362    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.086964    2.461689   16.942459    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.692919    4.899706   16.959101    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.285827    2.461175   16.928617    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.199677    4.929765    9.896222    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.664414    7.373144   10.032988    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.733088    4.937719   10.032077    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117270    7.372212   10.016890    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540928    8.186555   12.310042    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.120126    5.750902   12.323942    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.056893    8.192389   12.322021    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.622163    5.730880   12.314095    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.046901    6.545126   14.641270    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472534    9.002000   14.625767    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546311    6.540943   14.615543    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.963397    9.009055   14.636869    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.706049    0.028052   16.943920    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.937630    7.355151   16.951100    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.876796    0.006629   16.951547    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.141534    7.356185   16.954465    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:52:02  -186.469194  -2.91
iter:   2 23:54:32  -186.532306  -3.27  -2.66
iter:   3 23:57:01  -186.584291c -3.54  -2.64
iter:   4 23:59:19  -186.280514c -4.15  -2.56
iter:   5 00:01:41  -186.276115c -4.91  -3.26
iter:   6 00:04:02  -186.274150c -5.01  -3.40
iter:   7 00:06:29  -186.273115c -5.21  -3.53
iter:   8 00:08:57  -186.272881c -5.84  -3.66
iter:   9 00:11:24  -186.272782c -5.78  -3.74
iter:  10 00:13:51  -186.273544c -5.77  -3.90
iter:  11 00:16:20  -186.272779c -6.11  -3.73
iter:  12 00:18:47  -186.272441c -6.67  -3.93
iter:  13 00:21:14  -186.272382c -6.91  -4.13c
iter:  14 00:23:42  -186.272312c -6.92  -4.18c
iter:  15 00:25:57  -186.272217c -6.99  -4.28c
iter:  16 00:28:20  -186.272206c -7.27  -4.38c
iter:  17 00:30:46  -186.272301c -7.30  -4.41c
iter:  18 00:33:14  -186.272177c -7.26  -4.29c
iter:  19 00:35:46  -186.272183c -7.45c -4.56c

Converged after 19 iterations.

Dipole moment: (-28.031013, 2.533458, 0.000906) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -338.595039
Potential:      +57.108809
External:        +0.000000
XC:            +101.763013
Entropy (-ST):   -3.644310
Local:           -4.726812
--------------------------
Free energy:   -188.094338
Extrapolated:  -186.272183

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46191    1.38976
  0   481     -0.45149    1.34472
  0   482     -0.44153    1.30012
  0   483     -0.42396    1.21824

  1   480     -0.39877    1.09553
  1   481     -0.38506    1.02729
  1   482     -0.37774    0.99071
  1   483     -0.36370    0.92064


Fermi level: -0.37960

No gap

Forces in eV/Ang:
  0 Au    0.01325    0.00644   -0.02777
  1 Pd    0.00381   -0.01565   -0.02665
  2 Au    0.01339    0.00443   -0.00043
  3 Pd   -0.00327   -0.00337    0.00690
  4 Au    0.00981   -0.03668    0.02617
  5 Pd    0.01347    0.00076    0.01602
  6 Au   -0.02278   -0.00126    0.01684
  7 Pd    0.04727    0.00489    0.00149
  8 Pd   -0.03903   -0.02074   -0.02269
  9 Pd    0.00334    0.00176    0.03346
 10 Au    0.00588   -0.00250   -0.00246
 11 Pd    0.01625   -0.02117   -0.02412
 12 Pd   -0.04476   -0.00081   -0.00069
 13 Pd   -0.01235   -0.00542    0.01977
 14 Pd   -0.00272   -0.01297    0.01988
 15 Au   -0.00861   -0.00032    0.01396
 16 Pd   -0.00658   -0.01271    0.03037
 17 Pd    0.01705    0.01202   -0.00012
 18 Pd    0.02355   -0.02481    0.01708
 19 Pd    0.00661    0.00955   -0.02921
 20 Pd    0.01791    0.02164    0.03733
 21 Pd   -0.01558    0.00299    0.00334
 22 Pd    0.00039   -0.01607   -0.00533
 23 Pd    0.03031   -0.01120    0.01863
 24 Pd   -0.00282   -0.00923   -0.01490
 25 Pd    0.02195    0.03612   -0.01762
 26 Pd   -0.00442    0.01565   -0.01069
 27 Pd   -0.00771    0.00687   -0.00281
 28 Au   -0.00451    0.00792    0.01803
 29 Pd   -0.00002    0.02951    0.03329
 30 Pd    0.00837    0.00201    0.02903
 31 Au    0.00707    0.00001   -0.00195
 32 Pd   -0.01233   -0.00095    0.03105
 33 Pd    0.00015    0.01028    0.00328
 34 Pd   -0.00321    0.03005   -0.00304
 35 Au    0.01168   -0.00907   -0.02071
 36 Pd    0.02695   -0.01667   -0.01711
 37 Pd   -0.00538    0.00434   -0.02703
 38 Pd   -0.01371   -0.01364   -0.03238
 39 Pd   -0.03827    0.01379    0.02308
 40 Pd    0.00184    0.02394   -0.04044
 41 Pd   -0.02150   -0.02490   -0.02760
 42 Pd    0.02446   -0.01207   -0.03292
 43 Pd   -0.01180   -0.01753   -0.01640
 44 Pd    0.02736   -0.02767   -0.00198
 45 Pd    0.02836   -0.00943   -0.01043
 46 Pd    0.00597    0.00947   -0.00047
 47 Pd   -0.01117   -0.00943   -0.03204
 48 Au    0.00986    0.01640   -0.00187
 49 Pd   -0.02571    0.00550   -0.01212
 50 Pd   -0.02563   -0.01486   -0.01849
 51 Pd    0.00898   -0.00139    0.03045
 52 Pd   -0.02534    0.00849    0.01639
 53 Pd    0.00792   -0.01226   -0.00277
 54 Pd    0.00623    0.01697    0.02375
 55 Pd   -0.01429    0.03033    0.02045
 56 Au   -0.01783   -0.00738   -0.00965
 57 Pd   -0.00364    0.01766    0.04243
 58 Pd    0.02137   -0.00157    0.02992
 59 Au   -0.01325    0.02069   -0.03988
 60 Pd   -0.00072   -0.01795   -0.01254
 61 Pd    0.00659    0.00823   -0.00151
 62 Pd   -0.01115   -0.00278    0.00401
 63 Pd   -0.02433    0.01710    0.00732

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    43.456    43.456   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    220.707   220.707   1.1% |
Hamiltonian:                                28.286     0.115   0.0% |
 Atomic:                                     5.500     3.784   0.0% |
  XC Correction:                             1.717     1.717   0.0% |
 Calculate atomic Hamiltonians:             17.216    17.216   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.076     0.076   0.0% |
 XC 3D grid:                                 5.374     5.374   0.0% |
LCAO initialization:                       274.278     0.420   0.0% |
 LCAO eigensolver:                          10.290     0.005   0.0% |
  Calculate projections:                     0.188     0.188   0.0% |
  DenseAtomicCorrection:                     0.143     0.143   0.0% |
  Distribute overlap matrix:                 0.023     0.023   0.0% |
  Orbital Layouts:                           1.396     1.396   0.0% |
  Potential matrix:                          8.386     8.386   0.0% |
  Sum over cells:                            0.149     0.149   0.0% |
 LCAO to grid:                             261.007   261.007   1.3% ||
 Set positions (LCAO WFS):                   2.562     0.586   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.466     1.466   0.0% |
  ST tci:                                    0.409     0.409   0.0% |
  mktci:                                     0.096     0.096   0.0% |
PWDescriptor:                                1.107     1.107   0.0% |
Redistribute:                                0.068     0.068   0.0% |
SCF-cycle:                               20178.432   942.543   4.5% |-|
 Davidson:                               17228.731  3328.352  16.0% |-----|
  Apply H:                                1487.374  1460.255   7.0% |--|
   HMM T:                                   27.119    27.119   0.1% |
  Subspace diag:                          2782.100     0.041   0.0% |
   calc_h_matrix:                         1982.969   509.730   2.4% ||
    Apply H:                              1473.240  1444.024   6.9% |--|
     HMM T:                                 29.215    29.215   0.1% |
   diagonalize:                             69.910    69.910   0.3% |
   rotate_psi:                             729.179   729.179   3.5% ||
  calc. matrices:                         6123.758  3163.615  15.2% |-----|
   Apply H:                               2960.143  2904.820  14.0% |-----|
    HMM T:                                  55.323    55.323   0.3% |
  diagonalize:                            2126.978  2126.978  10.2% |---|
  rotate_psi:                             1380.169  1380.169   6.6% |--|
 Density:                                 1282.573     0.009   0.0% |
  Atomic density matrices:                   3.210     3.210   0.0% |
  Mix:                                     501.375   501.375   2.4% ||
  Multipole moments:                         0.150     0.150   0.0% |
  Pseudo density:                          777.829   777.821   3.7% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              666.648     2.972   0.0% |
  Atomic:                                  134.208    94.223   0.5% |
   XC Correction:                           39.985    39.985   0.2% |
  Calculate atomic Hamiltonians:           403.080   403.080   1.9% ||
  Communicate:                               0.140     0.140   0.0% |
  Poisson:                                   1.527     1.527   0.0% |
  XC 3D grid:                              124.721   124.721   0.6% |
 Orthonormalize:                            57.936     0.003   0.0% |
  calc_s_matrix:                            10.344    10.344   0.0% |
  inverse-cholesky:                          1.039     1.039   0.0% |
  projections:                              31.690    31.690   0.2% |
  rotate_psi_s:                             14.860    14.860   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      76.622    76.622   0.4% |
-------------------------------------------------------------------
Total:                                             20822.958 100.0%

Memory usage: 2.09 GiB
Date: Tue Mar 28 00:36:28 2023
