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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 13:37:01 2023
Arch:   x86_64
Pid:    70672
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: -14094373.452967

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 250.36 MiB
  Calculator: 1152.42 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 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 Au     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 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 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 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 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 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 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 Au    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 Au     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 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     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 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 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 13:45:25  -239.142501
iter:   2 13:48:12  -226.169329  -1.30  -1.20
iter:   3 13:51:15  -241.170707  -1.38  -1.26
iter:   4 13:54:08  -208.258008  -1.24  -1.22
iter:   5 13:57:10  -200.788012  -0.69  -1.38
iter:   6 14:00:04  -193.106875  -1.88  -1.72
iter:   7 14:02:59  -189.037924  -2.25  -1.78
iter:   8 14:05:59  -185.924603  -2.02  -1.84
iter:   9 14:08:54  -187.819895  -2.31  -1.97
iter:  10 14:11:46  -185.282165  -2.39  -1.98
iter:  11 14:14:44  -185.101637  -3.27  -2.12
iter:  12 14:17:34  -184.988397c -3.15  -2.16
iter:  13 14:20:28  -184.828371c -2.97  -2.25
iter:  14 14:23:27  -184.799839c -3.24  -2.37
iter:  15 14:26:16  -184.880740c -3.39  -2.51
iter:  16 14:29:05  -184.645925c -3.66  -2.51
iter:  17 14:32:06  -184.626526c -3.72  -2.74
iter:  18 14:34:57  -184.611717c -4.31  -2.93
iter:  19 14:37:48  -184.608995c -4.51  -3.03
iter:  20 14:40:45  -184.605167c -4.51  -3.15
iter:  21 14:43:38  -184.608121c -4.85  -3.20
iter:  22 14:46:35  -184.602599c -5.30  -3.29
iter:  23 14:49:44  -184.602456c -5.38  -3.34
iter:  24 14:52:49  -184.601983c -5.62  -3.46
iter:  25 14:55:36  -184.603049c -5.70  -3.54
iter:  26 14:58:22  -184.602369c -6.19  -3.58
iter:  27 15:01:11  -184.604546c -6.04  -3.63
iter:  28 15:04:03  -184.602683c -5.92  -3.61
iter:  29 15:07:09  -184.603476c -6.34  -3.73
iter:  30 15:09:58  -184.603255c -6.25  -3.77
iter:  31 15:12:46  -184.603662c -6.60  -3.90
iter:  32 15:15:42  -184.603107c -6.54  -3.94
iter:  33 15:18:39  -184.603537c -6.97  -4.01c
iter:  34 15:21:33  -184.603091c -6.83  -4.12c
iter:  35 15:24:34  -184.603279c -7.06  -4.13c
iter:  36 15:27:26  -184.602967c -6.87  -4.25c
iter:  37 15:30:20  -184.603011c -7.28  -4.32c
iter:  38 15:33:25  -184.602755c -7.55c -4.43c

Converged after 38 iterations.

Dipole moment: (-30.223416, 1.255254, -0.014926) |e|*Ang

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

Kinetic:       -303.873982
Potential:      +36.048960
External:        +0.000000
XC:             +89.214827
Entropy (-ST):   -3.464836
Local:           -4.260142
--------------------------
Free energy:   -186.335173
Extrapolated:  -184.602755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43824    1.43928
  0   476     -0.43060    1.40792
  0   477     -0.41831    1.35546
  0   478     -0.38945    1.22353

  1   475     -0.36765    1.11784
  1   476     -0.36131    1.08647
  1   477     -0.34597    1.00998
  1   478     -0.32958    0.92817


Fermi level: -0.34397

No gap

Forces in eV/Ang:
  0 Pd   -0.01032    0.02457    0.11315
  1 Pd    0.06719   -0.13148    0.09042
  2 Pd   -0.13803   -0.01514    0.10060
  3 Pd   -0.07928    0.13939    0.06845
  4 Pd   -0.00642    0.11461   -0.10726
  5 Pd   -0.31430    0.04731    0.17544
  6 Pd    0.03511   -0.09767   -0.26481
  7 Pd    0.01658   -0.02228    0.03977
  8 Pd    0.07439   -0.22234   -0.40040
  9 Au   -0.00799   -0.28789   -0.24939
 10 Pd   -0.06133    0.17434   -0.11189
 11 Pd    0.35527   -0.19009   -0.21976
 12 Pd   -0.00465   -0.01881   -0.03858
 13 Pd    0.17566    0.01463   -0.04405
 14 Au    0.11810   -0.07220    0.78421
 15 Pd    0.07848    0.02631    0.14474
 16 Pd    0.14011   -0.03054    0.08922
 17 Pd    0.01663    0.01879    0.11477
 18 Pd    0.01293   -0.01513    0.13686
 19 Pd    0.02531   -0.00491    0.12295
 20 Pd   -0.01953    0.01218    0.05055
 21 Pd    0.10350   -0.03467   -0.10838
 22 Pd    0.06620    0.04962   -0.28055
 23 Pd   -0.06451    0.03526   -0.28561
 24 Au    0.24197    0.17768   -0.22431
 25 Pd    0.15273    0.06457   -0.26049
 26 Pd    0.00752    0.01369   -0.11498
 27 Pd   -0.29689    0.00946   -0.37891
 28 Au    0.08566    0.09918    0.62131
 29 Pd   -0.17170   -0.08632    0.10080
 30 Au   -0.10318   -0.17438    0.45597
 31 Pd    0.11337    0.02862    0.06929
 32 Au   -0.11600   -0.06867   -0.60452
 33 Pd    0.09881    0.22498   -0.06007
 34 Pd    0.22894   -0.03833   -0.05119
 35 Pd   -0.08008   -0.10560    0.04753
 36 Pd   -0.08296   -0.21087    0.05286
 37 Pd    0.20703    0.08929   -0.11920
 38 Pd    0.05886    0.14397    0.05141
 39 Au    0.14151    0.23932    0.00309
 40 Pd    0.09727    0.34376    0.07489
 41 Pd   -0.38635   -0.19635   -0.24353
 42 Pd   -0.13665   -0.09058   -0.25086
 43 Au    0.03709   -0.11880   -0.45598
 44 Pd    0.05742    0.19570    0.27534
 45 Au   -0.02366   -0.14875    0.65769
 46 Au   -0.21926    0.10416    0.82080
 47 Pd   -0.23250   -0.09418   -0.03156
 48 Pd   -0.13985   -0.02583    0.07485
 49 Pd   -0.15534   -0.00381    0.04556
 50 Au   -0.00531    0.00734   -0.42380
 51 Pd    0.11715   -0.00568    0.04165
 52 Pd    0.11574   -0.24262   -0.28323
 53 Pd    0.19393    0.10534   -0.13034
 54 Pd   -0.17431   -0.20892   -0.09884
 55 Pd   -0.22864    0.02756    0.05558
 56 Au   -0.24442    0.14325   -0.22816
 57 Au    0.04608   -0.01433   -0.01909
 58 Pd   -0.00264    0.02626   -0.08641
 59 Au    0.13455    0.20245    0.01886
 60 Pd   -0.11655   -0.04910    0.06540
 61 Pd   -0.15665    0.07162    0.21257
 62 Pd    0.12711    0.10630    0.17293
 63 Pd    0.22070   -0.05485    0.24738

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701240    0.002457   10.011315    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127755    2.444224   10.009042    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.525998   -0.001514   10.010060    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950637    2.471312   10.006845    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376687    3.287957   12.306107    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.927135    0.823855   12.334376    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543312    3.266729   12.290351    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122694    0.816896   12.320809    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547239    1.616015   14.593625    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.957766    4.066831   14.608726    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371196    1.655682   14.622476    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.831621    4.076611   14.611689    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214393    4.912863   16.946640    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.813660    2.458835   16.946093    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.389139    4.907524   17.028919    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966413    2.460003   16.964972    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.553811    4.911690   10.008922    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960228    7.373995   10.011477    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378622    4.913231   10.013686    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.798624    7.371625   10.012295    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212905    8.192458   12.321888    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.806443    5.730401   12.305995    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.383950    8.196202   12.288777    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952114    5.737394   12.288272    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.401527    6.570760   14.611234    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.811367    9.016821   14.607616    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.215611    6.554361   14.622167    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.603933    9.011310   14.595774    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.385896    0.009918   17.012629    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.616453    7.363484   16.960578    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.529483   -0.017438   16.996095    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.807431    7.374978   16.957427    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.365729   -0.006867    9.939548    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.805975    2.479870    9.993993    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.887636   -0.003833    9.994881    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.275499    2.446812   10.004753    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.693975    3.255409   12.322118    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.304210    0.828053   12.304913    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.220744    3.290893   12.321973    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.810245    0.843056   12.317141    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224585    1.672624   14.641155    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.594987    4.075985   14.609313    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.688607    1.629190   14.608579    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.124745    4.083741   14.588068    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.545543    4.934314   16.978032    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.118671    2.442497   17.016266    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.680346    4.925160   17.032578    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.260258    2.447954   16.947342    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.200873    4.912161   10.007485    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.618088    7.371735   10.004556    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.701740    4.915478    9.957620    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.132751    7.371549   10.004165    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.551374    8.166979   12.288510    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.140430    5.744403   12.303799    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.034957    8.170348   12.306948    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.610759    5.736624   12.322391    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.027945    6.567317   14.610849    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.475759    9.008931   14.631756    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539537    6.555618   14.625024    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.972020    9.030610   14.635551    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.690617   -0.004910   16.957038    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.942900    7.379278   16.971755    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.877454    0.010630   16.967791    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.143106    7.366631   16.975235    ( 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 15:37:43  -209.365096  -1.35
iter:   2 15:40:38  -263.979436  -0.93  -1.63
iter:   3 15:43:48  -191.923945  -1.62  -1.40
iter:   4 15:46:45  -186.188686  -2.21  -1.99
iter:   5 15:49:49  -185.449229  -2.81  -2.30
iter:   6 15:52:47  -185.225904  -3.03  -2.41
iter:   7 15:55:43  -185.146335c -3.49  -2.47
iter:   8 15:58:51  -185.070467c -3.57  -2.55
iter:   9 16:01:46  -184.975177c -3.79  -2.64
iter:  10 16:04:49  -184.972003c -4.00  -2.89
iter:  11 16:07:50  -184.961856c -4.56  -2.97
iter:  12 16:10:46  -184.960144c -4.89  -3.07
iter:  13 16:13:48  -184.957194c -4.67  -3.12
iter:  14 16:16:46  -184.965382c -4.86  -3.17
iter:  15 16:19:41  -184.954745c -4.81  -3.19
iter:  16 16:22:45  -184.952844c -5.59  -3.30
iter:  17 16:25:40  -184.952283c -5.67  -3.47
iter:  18 16:28:37  -184.951023c -5.54  -3.46
iter:  19 16:31:53  -184.950808c -5.60  -3.63
iter:  20 16:34:50  -184.951464c -5.66  -3.61
iter:  21 16:37:54  -184.950341c -6.16  -3.81
iter:  22 16:40:53  -184.951606c -6.02  -3.83
iter:  23 16:43:50  -184.950687c -6.48  -3.97
iter:  24 16:47:01  -184.950998c -6.59  -4.10c
iter:  25 16:49:56  -184.950929c -6.97  -4.16c
iter:  26 16:52:58  -184.951217c -7.07  -4.22c
iter:  27 16:55:53  -184.950866c -7.03  -4.21c
iter:  28 16:58:47  -184.951313c -6.95  -4.28c
iter:  29 17:01:50  -184.950966c -7.31  -4.43c
iter:  30 17:04:45  -184.951218c -7.56c -4.48c

Converged after 30 iterations.

Dipole moment: (-25.887556, 3.009375, -0.034489) |e|*Ang

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

Kinetic:       -322.905321
Potential:      +52.262388
External:        +0.000000
XC:             +91.724790
Entropy (-ST):   -3.474269
Local:           -4.295941
--------------------------
Free energy:   -186.688353
Extrapolated:  -184.951218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44136    1.42337
  0   476     -0.43517    1.39762
  0   477     -0.42392    1.34925
  0   478     -0.39644    1.22334

  1   475     -0.37928    1.14043
  1   476     -0.37020    1.09568
  1   477     -0.35527    1.02131
  1   478     -0.33866    0.93834


Fermi level: -0.35100

No gap

Forces in eV/Ang:
  0 Pd    0.02500    0.02267    0.00739
  1 Pd   -0.02395   -0.04648    0.04104
  2 Pd   -0.05458   -0.01033    0.07040
  3 Pd    0.02509   -0.00959    0.01592
  4 Pd    0.02399    0.04281   -0.10587
  5 Pd    0.09053   -0.03620   -0.16719
  6 Pd   -0.01899   -0.01430   -0.19506
  7 Pd   -0.03520   -0.02295   -0.03907
  8 Pd   -0.11123   -0.06083    0.14004
  9 Au    0.12309    0.13904    0.11474
 10 Pd    0.03772   -0.09869    0.05561
 11 Pd   -0.11414    0.08055    0.01515
 12 Pd   -0.02365   -0.00112   -0.05965
 13 Pd    0.02541    0.01482   -0.03574
 14 Au    0.01751    0.02691    0.19911
 15 Pd   -0.02364   -0.00057    0.00750
 16 Pd    0.02438   -0.02028   -0.03225
 17 Pd    0.05945    0.00322   -0.05356
 18 Pd    0.02043    0.01599    0.01917
 19 Pd    0.01675   -0.01042    0.03610
 20 Pd   -0.05738   -0.02382   -0.07162
 21 Pd   -0.01293    0.00587   -0.04024
 22 Pd    0.01774    0.02552   -0.09545
 23 Pd    0.06143   -0.00875   -0.00604
 24 Au   -0.01295   -0.14821    0.07122
 25 Pd    0.03616    0.06467   -0.00990
 26 Pd   -0.03744   -0.01142    0.00942
 27 Pd    0.00535    0.07634    0.08356
 28 Au    0.00715   -0.02379    0.19900
 29 Pd   -0.00249    0.02752   -0.01619
 30 Au    0.01361   -0.02084    0.16801
 31 Pd   -0.03609   -0.02675   -0.02478
 32 Au   -0.00779    0.04826   -0.19150
 33 Pd    0.02786    0.04069   -0.03093
 34 Pd    0.03813    0.00893   -0.01471
 35 Pd   -0.02963    0.00455    0.01425
 36 Pd   -0.03323    0.04583   -0.15854
 37 Pd    0.00285   -0.02782   -0.04685
 38 Pd    0.03218    0.02967   -0.12822
 39 Au   -0.03115   -0.05337   -0.14157
 40 Pd   -0.00996   -0.05971   -0.01005
 41 Pd    0.13921    0.06416    0.06085
 42 Pd    0.09261    0.05227    0.08340
 43 Au   -0.16503   -0.02803    0.20578
 44 Pd   -0.02016   -0.00419   -0.00542
 45 Au   -0.02875    0.05060    0.14885
 46 Au    0.00829   -0.03585    0.19432
 47 Pd    0.00934    0.00465   -0.02750
 48 Pd   -0.01877   -0.01237    0.00647
 49 Pd   -0.08442   -0.03267    0.01781
 50 Au   -0.01911   -0.02873   -0.15119
 51 Pd    0.00905    0.01012   -0.02775
 52 Pd    0.02889    0.06128   -0.02147
 53 Pd   -0.04452   -0.03478   -0.14105
 54 Pd    0.00018    0.10859   -0.20556
 55 Pd    0.00409   -0.07351   -0.12720
 56 Au   -0.01614   -0.16216    0.17728
 57 Au   -0.03827    0.10849    0.05866
 58 Pd    0.07252   -0.03649    0.01558
 59 Au   -0.02013    0.01562   -0.05335
 60 Pd   -0.01065   -0.02513    0.00156
 61 Pd    0.00985   -0.01058    0.02172
 62 Pd    0.01583    0.03164    0.06345
 63 Pd    0.01388   -0.00925    0.05338

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703696    0.005187   10.013761    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126249    2.437429   10.014662    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.518260   -0.002816   10.018895    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952082    2.472373   10.009519    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379096    3.294120   12.293473    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.931932    0.820778   12.319525    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541849    3.263793   12.266079    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119266    0.814172   12.317320    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.536733    1.606377   14.602314    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.970492    4.077080   14.617009    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374225    1.647963   14.626624    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.824966    4.082203   14.610019    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.211857    4.912468   16.939844    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.818910    2.460598   16.941712    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.392713    4.909264   17.061299    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.965107    2.460332   16.967896    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.558429    4.909121   10.006877    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.966678    7.374610   10.007586    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380945    4.914676   10.017712    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.800747    7.370465   10.017881    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.206628    8.190152   12.315162    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.806625    5.730501   12.300192    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386780    8.199599   12.274666    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957570    5.737002   12.283416    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.403755    6.557922   14.615347    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.817400    9.024524   14.602729    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.211815    6.553372   14.621449    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.600099    9.019416   14.598888    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.387909    0.008903   17.042587    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.613653    7.365079   16.960380    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.529377   -0.022192   17.020374    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.805342    7.372611   16.955866    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.363200   -0.002847    9.910621    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810344    2.487444    9.989876    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.895002   -0.003468    9.992588    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.271222    2.445725   10.006943    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.689280    3.257072   12.306357    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.307570    0.826471   12.298261    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.224973    3.296119   12.309354    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.809087    0.841028   12.302413    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224984    1.671480   14.641214    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.603798    4.079775   14.612059    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696249    1.633305   14.613570    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.108072    4.079058   14.602795    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.544289    4.936772   16.981540    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.115320    2.445576   17.041530    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.677967    4.922960   17.064999    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.257792    2.447045   16.944005    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.196845    4.910488   10.009267    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.606981    7.368270   10.007089    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.699668    4.912589    9.935573    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.135429    7.372521   10.001885    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.556101    8.169783   12.282078    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.138653    5.742332   12.287152    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.032396    8.178588   12.284035    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.607803    5.729361   12.309940    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.022644    6.552515   14.625973    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.472448    9.020041   14.637595    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.547066    6.552199   14.625371    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.971910    9.035235   14.630263    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.687781   -0.008259   16.958168    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.941611    7.379233   16.977167    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.880986    0.015505   16.976970    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.147820    7.364855   16.984466    ( 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 17:09:00  -188.894971  -2.21
iter:   2 17:12:07  -207.101154  -1.70  -2.02
iter:   3 17:15:01  -186.463902  -2.22  -1.70
iter:   4 17:17:58  -185.167957  -2.88  -2.33
iter:   5 17:21:06  -185.062538  -3.56  -2.75
iter:   6 17:24:04  -185.031404c -3.87  -2.90
iter:   7 17:27:06  -185.022655c -4.64  -3.04
iter:   8 17:30:04  -185.021531c -4.54  -3.16
iter:   9 17:32:58  -185.013712c -4.75  -3.21
iter:  10 17:36:05  -185.016513c -5.41  -3.43
iter:  11 17:38:58  -185.013687c -5.65  -3.39
iter:  12 17:41:56  -185.013506c -5.64  -3.55
iter:  13 17:44:57  -185.012359c -5.43  -3.61
iter:  14 17:47:48  -185.012848c -6.14  -3.70
iter:  15 17:50:42  -185.012107c -6.21  -3.84
iter:  16 17:53:46  -185.012837c -6.33  -3.75
iter:  17 17:56:40  -185.011909c -6.28  -3.90
iter:  18 17:59:39  -185.011720c -6.32  -3.86
iter:  19 18:02:49  -185.011798c -6.57  -4.07c
iter:  20 18:05:49  -185.012128c -6.46  -4.25c
iter:  21 18:08:51  -185.011873c -7.28  -4.41c
iter:  22 18:11:43  -185.012154c -7.27  -4.48c
iter:  23 18:14:38  -185.011947c -7.67c -4.50c

Converged after 23 iterations.

Dipole moment: (-25.691830, 3.340670, -0.042982) |e|*Ang

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

Kinetic:       -328.309979
Potential:      +56.691218
External:        +0.000000
XC:             +92.667826
Entropy (-ST):   -3.479208
Local:           -4.321408
--------------------------
Free energy:   -186.751550
Extrapolated:  -185.011947

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44737    1.42636
  0   476     -0.44261    1.40668
  0   477     -0.42891    1.34796
  0   478     -0.39913    1.21100

  1   475     -0.38391    1.13726
  1   476     -0.37631    1.09977
  1   477     -0.36069    1.02204
  1   478     -0.34463    0.94178


Fermi level: -0.35628

No gap

Forces in eV/Ang:
  0 Pd    0.00896    0.01537   -0.06396
  1 Pd   -0.03331   -0.01916   -0.04386
  2 Pd   -0.00893   -0.01084   -0.00678
  3 Pd    0.04190   -0.03032   -0.06386
  4 Pd    0.00933   -0.02610    0.02366
  5 Pd    0.06643   -0.00447   -0.05381
  6 Pd   -0.01718    0.01668    0.11251
  7 Pd   -0.00682    0.01933    0.02777
  8 Pd   -0.00582    0.09806    0.08247
  9 Au   -0.05465   -0.03375    0.03743
 10 Pd   -0.01809   -0.02687    0.00829
 11 Pd   -0.03754    0.00674    0.00068
 12 Pd   -0.00189    0.00555   -0.02803
 13 Pd   -0.01818    0.01083   -0.01259
 14 Au   -0.01332    0.00787    0.13586
 15 Pd   -0.01854   -0.00047   -0.00704
 16 Pd    0.00390    0.00811   -0.08397
 17 Pd    0.03377   -0.00677   -0.07680
 18 Pd    0.00896    0.02545   -0.05651
 19 Pd   -0.00145   -0.01579   -0.04532
 20 Pd    0.00709   -0.02543    0.02185
 21 Pd   -0.01419    0.01959    0.02457
 22 Pd   -0.00689   -0.02566    0.05139
 23 Pd    0.01687    0.00529    0.04274
 24 Au   -0.01974    0.02537    0.04925
 25 Pd   -0.04082   -0.03537    0.03465
 26 Pd    0.00356    0.01460   -0.02939
 27 Pd    0.07375   -0.00816    0.05984
 28 Au    0.00872   -0.02170    0.12078
 29 Pd    0.01572    0.01506    0.00250
 30 Au   -0.00334    0.01310    0.11034
 31 Pd   -0.03685   -0.00471   -0.01822
 32 Au    0.01146    0.03272   -0.15617
 33 Pd    0.00052   -0.01319   -0.06666
 34 Pd   -0.00507    0.00416   -0.05033
 35 Pd   -0.01102    0.00581   -0.05173
 36 Pd    0.01845    0.05473   -0.04450
 37 Pd   -0.02547    0.00519    0.02949
 38 Pd   -0.00975   -0.03087    0.00901
 39 Au   -0.02592   -0.02395   -0.07438
 40 Pd   -0.00213   -0.01280   -0.08127
 41 Pd    0.03824    0.01619    0.02883
 42 Pd    0.02741    0.03001    0.05224
 43 Au    0.04725   -0.01264    0.06626
 44 Pd   -0.00918   -0.02750   -0.00763
 45 Au   -0.00543    0.01413    0.10856
 46 Au    0.00473   -0.01365    0.15245
 47 Pd    0.03398    0.01595   -0.00128
 48 Pd    0.00120    0.00287   -0.06819
 49 Pd   -0.03025   -0.01473   -0.03664
 50 Au   -0.00355   -0.00923   -0.12862
 51 Pd   -0.00184    0.01327   -0.06116
 52 Pd   -0.01423    0.03326    0.04674
 53 Pd   -0.06236   -0.03101    0.01514
 54 Pd    0.01294    0.02634    0.00049
 55 Pd    0.06987    0.00439   -0.02868
 56 Au    0.05629    0.02614    0.01232
 57 Au   -0.06495   -0.04722    0.02475
 58 Pd   -0.03587    0.00108   -0.01751
 59 Au    0.01134   -0.05229   -0.02977
 60 Pd    0.01409   -0.01494   -0.00388
 61 Pd    0.02504   -0.00014   -0.00936
 62 Pd   -0.00017   -0.00640    0.03961
 63 Pd   -0.01542    0.01253    0.00835

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705893    0.008476   10.007095    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121581    2.431400   10.011893    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.513102   -0.004851   10.022362    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957777    2.469531   10.002780    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381336    3.293977   12.290466    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.941277    0.819039   12.306764    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539140    3.264224   12.268676    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.116940    0.815357   12.319513    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.531642    1.613780   14.615084    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.969070    4.076069   14.624443    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372982    1.641822   14.629057    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.818686    4.084748   14.608441    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.210470    4.912927   16.933066    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.819639    2.462834   16.937966    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.393082    4.910743   17.096420    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.962474    2.460529   16.968896    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.561566    4.908898    9.995548    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.973949    7.374090    9.996469    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383180    4.918525   10.012805    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.801607    7.367899   10.015046    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.204676    8.185911   12.315204    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.805317    5.732919   12.300324    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.387426    8.198015   12.273840    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961886    5.737656   12.285557    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.403223    6.556245   14.622558    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.815468    9.023662   14.603922    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.210621    6.554869   14.616867    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.606633    9.021998   14.606367    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.390284    0.006080   17.074009    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.613710    7.367359   16.961038    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.528466   -0.023349   17.047241    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.800156    7.371077   16.953124    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.363065    0.002853    9.875174    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.812763    2.490051    9.979227    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.898578   -0.002933    9.984885    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.267572    2.445547   10.001463    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.689224    3.263959   12.293873    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.306656    0.826814   12.298603    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.225841    3.295071   12.305137    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.805837    0.838058   12.286335    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.225297    1.670774   14.631105    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.610993    4.082709   14.615958    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702585    1.638606   14.621443    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.106917    4.074857   14.615921    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.542795    4.935149   16.983273    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.113038    2.448131   17.069454    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.676597    4.920669   17.102426    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.260091    2.448297   16.942229    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.194625    4.910008   10.001603    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.597515    7.364825   10.003691    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.698271    4.910152    9.907479    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.136872    7.374635    9.993185    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.556853    8.174281   12.284046    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130663    5.737871   12.281173    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.032192    8.184747   12.273529    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.614516    5.726824   12.300970    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.026504    6.549921   14.633298    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.462823    9.018831   14.643284    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545778    6.550933   14.622910    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.973887    9.031414   14.624170    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.687846   -0.011872   16.958446    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.943600    7.379497   16.979256    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.883064    0.017289   16.986859    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.148855    7.365448   16.990672    ( 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 18:19:12  -186.275165  -2.50
iter:   2 18:22:10  -190.102251  -2.28  -2.26
iter:   3 18:25:13  -185.827487  -2.63  -2.00
iter:   4 18:28:12  -185.086585  -3.62  -2.45
iter:   5 18:31:07  -185.065966  -4.22  -2.99
iter:   6 18:34:10  -185.060540c -4.37  -3.09
iter:   7 18:37:01  -185.052580c -4.84  -3.16
iter:   8 18:39:57  -185.049865c -4.82  -3.31
iter:   9 18:42:57  -185.048543c -5.38  -3.47
iter:  10 18:45:54  -185.050336c -5.77  -3.55
iter:  11 18:48:52  -185.048110c -5.66  -3.55
iter:  12 18:52:01  -185.048419c -5.87  -3.61
iter:  13 18:54:54  -185.047580c -5.90  -3.81
iter:  14 18:57:47  -185.047734c -6.38  -3.94
iter:  15 19:00:50  -185.047309c -6.62  -4.06c
iter:  16 19:03:44  -185.047512c -6.51  -4.05c
iter:  17 19:06:46  -185.046914c -6.65  -4.20c
iter:  18 19:09:47  -185.047227c -6.90  -4.20c
iter:  19 19:12:42  -185.047138c -7.38  -4.43c
iter:  20 19:15:44  -185.047174c -7.24  -4.51c
iter:  21 19:18:40  -185.047157c -7.67c -4.60c

Converged after 21 iterations.

Dipole moment: (-25.853081, 3.142392, -0.046528) |e|*Ang

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

Kinetic:       -336.457736
Potential:      +63.500663
External:        +0.000000
XC:             +93.969482
Entropy (-ST):   -3.474508
Local:           -4.322312
--------------------------
Free energy:   -186.784410
Extrapolated:  -185.047157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45328    1.42914
  0   476     -0.44999    1.41562
  0   477     -0.43403    1.34750
  0   478     -0.40332    1.20603

  1   475     -0.38725    1.12800
  1   476     -0.38146    1.09939
  1   477     -0.36606    1.02272
  1   478     -0.35007    0.94283


Fermi level: -0.36151

No gap

Forces in eV/Ang:
  0 Pd   -0.01314   -0.00833   -0.03553
  1 Pd    0.00779    0.01581   -0.03857
  2 Pd    0.02007   -0.00954   -0.02058
  3 Pd    0.00163    0.00224   -0.03879
  4 Pd   -0.01499   -0.02646    0.03249
  5 Pd   -0.00967    0.00252    0.02229
  6 Pd    0.01235    0.01181    0.07593
  7 Pd    0.02313    0.02079    0.05307
  8 Pd    0.03625   -0.00321    0.04048
  9 Au   -0.01551   -0.01956    0.01758
 10 Pd   -0.01754   -0.00976   -0.00410
 11 Pd   -0.00629   -0.01448    0.01539
 12 Pd    0.00199    0.01447   -0.01525
 13 Pd   -0.02356   -0.00288   -0.02069
 14 Au   -0.02788   -0.01034    0.04203
 15 Pd    0.00010   -0.01507    0.01527
 16 Pd   -0.00743    0.00080   -0.02461
 17 Pd   -0.00383    0.00329   -0.02323
 18 Pd   -0.00637    0.00453   -0.04210
 19 Pd   -0.01524   -0.00103   -0.04893
 20 Pd    0.03946    0.01645    0.04852
 21 Pd    0.01061   -0.00692    0.01730
 22 Pd   -0.01097   -0.01171    0.02598
 23 Pd   -0.04059   -0.00096    0.00831
 24 Au   -0.03321   -0.00705    0.04213
 25 Pd    0.02357    0.00044    0.05084
 26 Pd    0.04648    0.01160   -0.02699
 27 Pd   -0.00864    0.01266    0.04293
 28 Au    0.00260    0.00814    0.04612
 29 Pd    0.00725   -0.00391    0.00646
 30 Au   -0.00404    0.01833    0.02015
 31 Pd    0.00149    0.00948    0.00456
 32 Au    0.01005   -0.02446   -0.08781
 33 Pd   -0.00830   -0.01569   -0.06176
 34 Pd   -0.00938   -0.01459   -0.04900
 35 Pd   -0.00301    0.00295   -0.05215
 36 Pd    0.02569    0.02661    0.01841
 37 Pd    0.00010    0.02045    0.01045
 38 Pd   -0.01634   -0.00980    0.02354
 39 Au   -0.01989   -0.02205   -0.01981
 40 Pd   -0.00735   -0.02203   -0.04269
 41 Pd   -0.00349    0.01131    0.00190
 42 Pd   -0.01544   -0.00481    0.01862
 43 Au    0.02817    0.03555    0.02654
 44 Pd   -0.00079   -0.00673    0.01449
 45 Au    0.00581   -0.01577    0.07214
 46 Au    0.00310    0.02456    0.06486
 47 Pd    0.01280    0.00278   -0.00349
 48 Pd    0.01017   -0.00037   -0.05083
 49 Pd    0.02660    0.01348   -0.04288
 50 Au    0.01658    0.01388   -0.07366
 51 Pd   -0.00562    0.00753   -0.02811
 52 Pd   -0.03346   -0.02082   -0.00834
 53 Pd   -0.01305   -0.00344    0.00000
 54 Pd    0.01109   -0.00417    0.00928
 55 Pd    0.04961    0.01905   -0.00112
 56 Au    0.02630    0.00997   -0.01798
 57 Au    0.01006   -0.01162    0.01737
 58 Pd   -0.04387    0.00352   -0.01069
 59 Au   -0.03831   -0.00176    0.03229
 60 Pd    0.01419    0.00300   -0.00851
 61 Pd   -0.00055   -0.00263   -0.01537
 62 Pd   -0.00111   -0.01162   -0.02772
 63 Pd   -0.01030   -0.00254    0.00487

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705191    0.008874   10.000465    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120987    2.430325   10.006721    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.512691   -0.007168   10.022452    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.960048    2.469273    9.995699    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380363    3.291498   12.291370    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943749    0.818169   12.302757    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539809    3.265394   12.274893    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.118846    0.818126   12.327155    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532991    1.613229   14.626867    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.969361    4.075289   14.631181    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370741    1.636749   14.630150    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.814342    4.084682   14.609832    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.209752    4.915099   16.927201    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.817634    2.463491   16.932772    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.389936    4.910067   17.120727    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.961402    2.458448   16.972137    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.562501    4.908342    9.988076    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.977069    7.374565    9.988831    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383456    4.920678   10.006104    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.800121    7.366711   10.008323    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.208424    8.186527   12.320776    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.806538    5.732641   12.301537    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386675    8.196622   12.274080    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958478    5.737620   12.286260    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.398715    6.551693   14.631863    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.819791    9.025287   14.610596    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.216214    6.556789   14.611355    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.606387    9.026540   14.615625    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.391852    0.006204   17.097239    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.614126    7.367833   16.962144    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.527570   -0.022125   17.063946    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.798346    7.371459   16.952616    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.363902    0.001893    9.844856    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.813296    2.490314    9.965995    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.900009   -0.004837    9.974838    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.265032    2.445666    9.992674    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.691877    3.270307   12.289157    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.307201    0.829557   12.298669    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.224693    3.294555   12.304377    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.801678    0.833464   12.275165    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224408    1.667070   14.621831    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.614675    4.086130   14.618033    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703991    1.640440   14.627689    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.106793    4.077730   14.627179    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.541941    4.934265   16.986761    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.112423    2.447288   17.094368    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.676074    4.923088   17.130790    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.262066    2.448860   16.940399    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.194505    4.909415    9.992265    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.595987    7.364968    9.996968    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.699808    4.910790    9.883061    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.137111    7.376601    9.985923    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.553272    8.173204   12.281875    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.125956    5.735554   12.275465    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.033151    8.187896   12.266366    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623106    5.727162   12.295205    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.030263    6.547137   14.636383    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.460662    9.019377   14.648908    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.540712    6.550270   14.620681    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.968817    9.031118   14.625864    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.689279   -0.013296   16.957545    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.943798    7.379181   16.978902    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.884358    0.017264   16.987894    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.148769    7.364829   16.995422    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:22:54  -185.632238  -2.71
iter:   2 19:25:59  -185.801826  -2.78  -2.40
iter:   3 19:28:56  -185.694115c -3.15  -2.47
iter:   4 19:31:50  -185.081979  -3.81  -2.39
iter:   5 19:34:58  -185.071320  -4.71  -3.08
iter:   6 19:37:56  -185.065549c -4.57  -3.20
iter:   7 19:41:01  -185.063321c -4.93  -3.30
iter:   8 19:44:01  -185.061820c -5.36  -3.50
iter:   9 19:46:57  -185.062271c -5.88  -3.58
iter:  10 19:50:00  -185.061185c -5.71  -3.66
iter:  11 19:52:55  -185.062046c -5.75  -3.70
iter:  12 19:55:50  -185.061160c -6.37  -3.92
iter:  13 19:59:01  -185.061479c -6.59  -3.98
iter:  14 20:01:57  -185.060747c -6.56  -4.06c
iter:  15 20:05:04  -185.061173c -6.68  -4.15c
iter:  16 20:07:58  -185.060843c -7.04  -4.22c
iter:  17 20:10:57  -185.060975c -7.25  -4.34c
iter:  18 20:13:59  -185.060778c -7.25  -4.33c
iter:  19 20:16:43  -185.060972c -7.41c -4.50c

Converged after 19 iterations.

Dipole moment: (-25.860201, 3.520129, -0.045742) |e|*Ang

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

Kinetic:       -342.985156
Potential:      +68.938649
External:        +0.000000
XC:             +95.063514
Entropy (-ST):   -3.468975
Local:           -4.343492
--------------------------
Free energy:   -186.795459
Extrapolated:  -185.060972

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45763    1.43204
  0   476     -0.45426    1.41824
  0   477     -0.43774    1.34781
  0   478     -0.40654    1.20408

  1   475     -0.38958    1.12158
  1   476     -0.38360    1.09200
  1   477     -0.37064    1.02745
  1   478     -0.35315    0.94009


Fermi level: -0.36515

No gap

Forces in eV/Ang:
  0 Pd   -0.00397   -0.00500    0.01313
  1 Pd    0.01992    0.01832    0.00052
  2 Pd    0.01870   -0.00090   -0.00133
  3 Pd   -0.01191    0.00461    0.00007
  4 Pd   -0.00931   -0.01209    0.00139
  5 Pd   -0.02370    0.00495    0.01714
  6 Pd    0.01290    0.00117    0.03688
  7 Pd    0.01116    0.01296    0.01162
  8 Pd    0.01802    0.01510    0.02335
  9 Au   -0.01204   -0.02046    0.00453
 10 Pd    0.00007    0.00272   -0.00960
 11 Pd    0.02125   -0.01564    0.01159
 12 Pd   -0.00414    0.00784   -0.00925
 13 Pd   -0.00725   -0.00486   -0.02235
 14 Au   -0.00892   -0.01266   -0.01421
 15 Pd    0.00886   -0.01111    0.02483
 16 Pd   -0.00754   -0.00369    0.01061
 17 Pd   -0.02033   -0.00112    0.01044
 18 Pd   -0.00641   -0.01006   -0.00016
 19 Pd   -0.00280    0.00591   -0.00549
 20 Pd    0.02053    0.01508    0.00235
 21 Pd    0.00727   -0.00464   -0.00231
 22 Pd    0.00105   -0.00267    0.03503
 23 Pd   -0.02152   -0.00688   -0.01098
 24 Au    0.00649    0.01969   -0.00897
 25 Pd   -0.01888   -0.02345    0.03083
 26 Pd    0.01074   -0.00224   -0.01220
 27 Pd    0.01687   -0.01122    0.02937
 28 Au    0.00292    0.00682   -0.01145
 29 Pd    0.00357   -0.00127    0.00223
 30 Au    0.00739    0.00411   -0.00902
 31 Pd    0.01901    0.00012    0.00719
 32 Au    0.00032   -0.01792   -0.01174
 33 Pd   -0.01656   -0.01634   -0.01644
 34 Pd   -0.00894   -0.00661   -0.02310
 35 Pd    0.01221    0.00658   -0.01466
 36 Pd    0.01866   -0.00004    0.02232
 37 Pd    0.00956    0.01091   -0.02219
 38 Pd   -0.01487    0.00041   -0.00701
 39 Au   -0.00718   -0.00330   -0.01967
 40 Pd   -0.01218    0.01806   -0.01501
 41 Pd   -0.02602   -0.01359   -0.00865
 42 Pd   -0.01266    0.00544   -0.00091
 43 Au    0.01762   -0.01258    0.01235
 44 Pd   -0.00298   -0.00377    0.02289
 45 Au   -0.00329    0.00174    0.01484
 46 Au   -0.00096    0.00972   -0.00285
 47 Pd   -0.00533    0.00915   -0.01442
 48 Pd    0.01414    0.00222   -0.00527
 49 Pd    0.02983    0.01425   -0.02243
 50 Au    0.00915    0.00747   -0.01022
 51 Pd   -0.00139   -0.00631   -0.01741
 52 Pd   -0.01571   -0.01441   -0.02487
 53 Pd    0.00475   -0.00233   -0.01621
 54 Pd    0.00108   -0.00509    0.02563
 55 Pd    0.01129    0.00961   -0.02433
 56 Au   -0.00110    0.04161   -0.02176
 57 Au   -0.01727   -0.00768   -0.00630
 58 Pd   -0.02326    0.00589   -0.00472
 59 Au    0.01451   -0.00916   -0.00387
 60 Pd    0.00622    0.01126   -0.00140
 61 Pd   -0.01117   -0.00575   -0.00521
 62 Pd   -0.00988    0.00233   -0.02845
 63 Pd   -0.01137    0.00131   -0.00079

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    46.261    46.260   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    241.359   241.359   1.0% |
Hamiltonian:                                35.154     0.109   0.0% |
 Atomic:                                     6.939     5.708   0.0% |
  XC Correction:                             1.231     1.231   0.0% |
 Calculate atomic Hamiltonians:             22.536    22.536   0.1% |
 Communicate:                                0.036     0.036   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 5.468     5.468   0.0% |
LCAO initialization:                       298.773     0.350   0.0% |
 LCAO eigensolver:                          10.859     0.005   0.0% |
  Calculate projections:                     0.185     0.185   0.0% |
  DenseAtomicCorrection:                     0.093     0.093   0.0% |
  Distribute overlap matrix:                 0.021     0.021   0.0% |
  Orbital Layouts:                           2.029     2.029   0.0% |
  Potential matrix:                          8.428     8.428   0.0% |
  Sum over cells:                            0.099     0.099   0.0% |
 LCAO to grid:                             285.524   285.524   1.2% |
 Set positions (LCAO WFS):                   2.040     0.468   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.145     1.145   0.0% |
  ST tci:                                    0.342     0.342   0.0% |
  mktci:                                     0.082     0.082   0.0% |
PWDescriptor:                                1.090     1.090   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                               23296.372  1190.772   5.0% |-|
 Davidson:                               19575.669  4352.484  18.1% |------|
  Apply H:                                1840.399  1818.436   7.6% |--|
   HMM T:                                   21.963    21.963   0.1% |
  Subspace diag:                          2989.311     0.039   0.0% |
   calc_h_matrix:                         2079.577   504.259   2.1% ||
    Apply H:                              1575.318  1552.073   6.5% |--|
     HMM T:                                 23.245    23.245   0.1% |
   diagonalize:                            173.055   173.055   0.7% |
   rotate_psi:                             736.639   736.639   3.1% ||
  calc. matrices:                         7013.851  3800.471  15.8% |-----|
   Apply H:                               3213.380  3169.227  13.2% |----|
    HMM T:                                  44.153    44.153   0.2% |
  diagonalize:                            1696.479  1696.479   7.1% |--|
  rotate_psi:                             1683.145  1683.145   7.0% |--|
 Density:                                 1573.828     0.008   0.0% |
  Atomic density matrices:                   3.650     3.650   0.0% |
  Mix:                                     586.830   586.830   2.4% ||
  Multipole moments:                         0.239     0.239   0.0% |
  Pseudo density:                          983.101   983.094   4.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              896.829     2.811   0.0% |
  Atomic:                                  239.584   206.564   0.9% |
   XC Correction:                           33.021    33.021   0.1% |
  Calculate atomic Hamiltonians:           473.054   473.054   2.0% ||
  Communicate:                               0.737     0.737   0.0% |
  Poisson:                                   2.055     2.055   0.0% |
  XC 3D grid:                              178.588   178.588   0.7% |
 Orthonormalize:                            59.275     0.002   0.0% |
  calc_s_matrix:                             9.847     9.847   0.0% |
  inverse-cholesky:                          1.514     1.514   0.0% |
  projections:                              33.470    33.470   0.1% |
  rotate_psi_s:                             14.443    14.443   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     103.940   103.940   0.4% |
-------------------------------------------------------------------
Total:                                             24022.988 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 20:17:24 2023
