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

User:   lacmarco@node503.cluster
Date:   Mon Mar 27 13:40:39 2023
Arch:   x86_64
Pid:    33930
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -14094373.452967

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.25 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

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

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 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 Au     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 Au    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 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 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 Au    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 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 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 Au     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 13:48:49  -238.936210
iter:   2 13:51:45  -221.746354  -1.33  -1.20
iter:   3 13:54:42  -204.616365  -1.19  -1.27
iter:   4 13:57:40  -198.816993  -0.72  -1.39
iter:   5 14:00:38  -198.236873  -1.59  -1.68
iter:   6 14:03:36  -188.324816  -2.03  -1.71
iter:   7 14:06:34  -186.559513  -2.27  -1.84
iter:   8 14:09:33  -185.897578  -2.44  -1.94
iter:   9 14:12:31  -185.481657  -2.51  -2.04
iter:  10 14:15:29  -185.338371  -2.91  -2.13
iter:  11 14:18:25  -185.411434c -3.22  -2.20
iter:  12 14:21:21  -185.012200c -3.06  -2.23
iter:  13 14:24:18  -184.840680  -3.13  -2.33
iter:  14 14:27:17  -184.762068c -3.28  -2.45
iter:  15 14:30:14  -184.633067c -3.76  -2.57
iter:  16 14:33:11  -184.611495c -4.01  -2.65
iter:  17 14:36:08  -184.608857c -4.04  -2.74
iter:  18 14:39:04  -184.570481c -4.31  -2.80
iter:  19 14:42:00  -184.560894c -4.34  -2.94
iter:  20 14:44:58  -184.557022c -4.44  -3.02
iter:  21 14:47:57  -184.557215c -4.93  -3.11
iter:  22 14:50:56  -184.550525c -4.79  -3.12
iter:  23 14:53:58  -184.550748c -4.96  -3.20
iter:  24 14:56:57  -184.549849c -5.23  -3.24
iter:  25 14:59:54  -184.547668c -5.62  -3.26
iter:  26 15:02:53  -184.548276c -5.52  -3.34
iter:  27 15:05:50  -184.548937c -5.30  -3.42
iter:  28 15:08:48  -184.547346c -5.69  -3.47
iter:  29 15:11:47  -184.547173c -6.04  -3.58
iter:  30 15:14:48  -184.547332c -6.08  -3.71
iter:  31 15:17:51  -184.546923c -6.27  -3.70
iter:  32 15:20:51  -184.546919c -6.41  -3.85
iter:  33 15:23:48  -184.546857c -6.38  -3.95
iter:  34 15:26:49  -184.546779c -6.63  -3.97
iter:  35 15:29:54  -184.546668c -6.69  -3.98
iter:  36 15:32:57  -184.546519c -6.79  -4.13c
iter:  37 15:36:03  -184.546452c -7.05  -4.17c
iter:  38 15:39:08  -184.546386c -7.44c -4.22c

Converged after 38 iterations.

Dipole moment: (-29.092746, 0.925741, -0.008266) |e|*Ang

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

Kinetic:       -310.545256
Potential:      +43.298937
External:        +0.000000
XC:             +88.650150
Entropy (-ST):   -3.446381
Local:           -4.227026
--------------------------
Free energy:   -186.269577
Extrapolated:  -184.546386

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44196    1.44949
  0   476     -0.43369    1.41592
  0   477     -0.41652    1.34248
  0   478     -0.39669    1.25216

  1   475     -0.36181    1.08314
  1   476     -0.34934    1.02100
  1   477     -0.34792    1.01388
  1   478     -0.32975    0.92320


Fermi level: -0.34514

No gap

Forces in eV/Ang:
  0 Au    0.10425    0.15974   -0.43769
  1 Pd   -0.01367    0.03916   -0.04952
  2 Pd    0.15329   -0.03749    0.07622
  3 Pd   -0.01134   -0.17234   -0.05627
  4 Pd    0.00352   -0.32449    0.02076
  5 Pd    0.17148   -0.18722   -0.10065
  6 Au    0.09940   -0.07838   -0.17853
  7 Pd   -0.04019   -0.13044    0.04246
  8 Au    0.15946   -0.22818   -0.01180
  9 Pd   -0.09387    0.12729   -0.03744
 10 Pd   -0.06504   -0.18325   -0.04742
 11 Au    0.01346   -0.04120   -0.00240
 12 Pd    0.23752    0.08592    0.05555
 13 Pd   -0.02103   -0.18191    0.18020
 14 Au   -0.12900    0.06981    0.59615
 15 Pd    0.13440   -0.07445    0.08081
 16 Pd   -0.10939   -0.05035   -0.20445
 17 Au   -0.19301    0.01671   -0.50764
 18 Au   -0.00270   -0.23158   -0.63233
 19 Pd    0.26143    0.10883   -0.13179
 20 Pd    0.02715    0.29112    0.09355
 21 Au   -0.03590    0.19844    0.03161
 22 Pd    0.11286    0.08235    0.22108
 23 Pd   -0.06780    0.05916    0.29875
 24 Pd   -0.08496    0.17546   -0.03443
 25 Pd    0.11045   -0.16498   -0.05577
 26 Pd    0.10980    0.26779    0.23191
 27 Pd    0.06444   -0.11753   -0.06714
 28 Pd   -0.06890    0.10515   -0.05452
 29 Pd   -0.15248    0.00148   -0.08651
 30 Pd    0.06092   -0.22579    0.04509
 31 Pd    0.08625    0.15093   -0.04221
 32 Pd   -0.00110   -0.01920    0.10353
 33 Pd    0.07679   -0.13069    0.09549
 34 Pd   -0.21113    0.11344    0.08508
 35 Pd   -0.05487    0.10801    0.06577
 36 Pd   -0.18202   -0.25088    0.05155
 37 Pd   -0.03477    0.14108   -0.09269
 38 Pd    0.08541   -0.27224   -0.24895
 39 Pd   -0.10907   -0.04501   -0.13691
 40 Au   -0.00587   -0.01033    0.01445
 41 Pd    0.24876    0.05824    0.08745
 42 Pd   -0.03789    0.09699   -0.20757
 43 Pd   -0.15423    0.18332    0.08138
 44 Pd    0.00439    0.02938   -0.01281
 45 Au   -0.13173    0.06599    0.60050
 46 Pd   -0.15009   -0.00359   -0.06099
 47 Pd   -0.03747    0.04252    0.08918
 48 Pd    0.13763   -0.07862   -0.18504
 49 Pd   -0.01780    0.11561   -0.05772
 50 Pd   -0.01403   -0.08221   -0.17007
 51 Pd   -0.12466    0.09496   -0.06850
 52 Pd   -0.12341    0.13236    0.06489
 53 Au    0.09214    0.17749    0.00828
 54 Pd    0.00165    0.32327    0.06845
 55 Au    0.02623   -0.00723   -0.01997
 56 Pd   -0.11029    0.04257    0.09728
 57 Pd   -0.26515    0.00387   -0.18976
 58 Pd    0.07710   -0.13079   -0.04395
 59 Au    0.13447   -0.19260   -0.02350
 60 Pd    0.00829   -0.10735    0.07605
 61 Pd    0.06163    0.03666    0.08461
 62 Pd   -0.01255    0.06665    0.18565
 63 Au   -0.00863   -0.00865    0.42276

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.712697    0.015974    9.956231    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119669    2.461288    9.995048    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.555130   -0.003749   10.007622    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957431    2.440138    9.994373    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377681    3.244047   12.318909    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975713    0.800402   12.306767    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.549741    3.268658   12.298980    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117017    0.806080   12.321078    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.555746    1.615430   14.632485    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949178    4.108349   14.629921    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370825    1.619923   14.628923    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.797440    4.091500   14.633425    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.238610    4.923336   16.956053    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793991    2.439181   16.968517    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.364429    4.921725   17.010112    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.972005    2.449927   16.958579    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.528861    4.909709    9.979555    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.939264    7.373787    9.949236    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377059    4.891586    9.936767    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.822237    7.382999    9.986821    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217574    8.220352   12.326188    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.792504    5.753712   12.319993    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.388615    8.199475   12.338940    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.951785    5.739784   12.346707    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.368833    6.570538   14.630222    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.807138    8.993866   14.628088    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225838    6.579771   14.656856    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640067    8.998611   14.626951    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370439    0.010515   16.945046    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.618374    7.372264   16.941846    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.545892   -0.022579   16.955007    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804719    7.387209   16.946277    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377219   -0.001920   10.010353    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803773    2.444303   10.009549    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.843630    0.011344   10.008508    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.278021    2.468173   10.006577    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.684070    3.251408   12.321988    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.280031    0.833232   12.307564    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.223400    3.249272   12.291937    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.785187    0.814623   12.303141    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.214272    1.637215   14.635110    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.658499    4.101444   14.642410    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698483    1.647947   14.612908    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.105613    4.113952   14.641803    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.540239    4.917682   16.949217    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.107864    2.463971   17.010548    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.687263    4.914385   16.944399    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.279760    2.461624   16.959416    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.228621    4.906882    9.981496    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.631842    7.383677    9.994228    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.700869    4.906524    9.982993    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.108570    7.381612    9.993150    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.527460    8.204477   12.323322    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.130250    5.751618   12.317661    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052552    8.223567   12.323677    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.636246    5.733145   12.314835    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.041358    6.557249   14.643394    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.444637    9.010751   14.614689    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.547511    6.539913   14.629271    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.972012    8.991104   14.631316    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.703101   -0.010735   16.958103    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.964728    7.375783   16.958958    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863488    0.006665   16.969062    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.120173    7.371252   16.992774    ( 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 15:43:38  -190.529435  -1.66
iter:   2 15:46:43  -189.791077  -1.81  -1.96
iter:   3 15:49:48  -191.126418  -2.16  -2.04
iter:   4 15:52:52  -185.302638  -2.73  -1.94
iter:   5 15:55:58  -185.016611  -3.38  -2.49
iter:   6 15:59:03  -184.881114c -3.45  -2.59
iter:   7 16:02:07  -184.860597c -3.76  -2.75
iter:   8 16:05:13  -184.835778c -3.97  -2.80
iter:   9 16:08:17  -184.822796c -4.10  -2.93
iter:  10 16:11:22  -184.814991c -4.53  -3.05
iter:  11 16:14:26  -184.814320c -5.00  -3.17
iter:  12 16:17:32  -184.813044c -5.16  -3.22
iter:  13 16:20:37  -184.810590c -4.93  -3.26
iter:  14 16:23:43  -184.812823c -5.18  -3.39
iter:  15 16:26:48  -184.810242c -5.51  -3.39
iter:  16 16:29:51  -184.809427c -5.81  -3.51
iter:  17 16:32:56  -184.809676c -5.86  -3.58
iter:  18 16:36:02  -184.809249c -5.96  -3.66
iter:  19 16:39:07  -184.808642c -6.05  -3.67
iter:  20 16:42:12  -184.809010c -6.08  -3.80
iter:  21 16:45:19  -184.808698c -6.25  -3.79
iter:  22 16:48:25  -184.808478c -6.43  -3.87
iter:  23 16:51:31  -184.808753c -6.27  -3.96
iter:  24 16:54:37  -184.808640c -6.61  -4.04c
iter:  25 16:57:42  -184.808648c -6.98  -4.09c
iter:  26 17:00:49  -184.808772c -7.17  -4.16c
iter:  27 17:03:54  -184.808848c -7.00  -4.20c
iter:  28 17:07:03  -184.808795c -7.05  -4.18c
iter:  29 17:10:19  -184.808980c -7.28  -4.30c
iter:  30 17:13:24  -184.808950c -7.50c -4.45c

Converged after 30 iterations.

Dipole moment: (-30.551440, -0.537498, -0.010798) |e|*Ang

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

Kinetic:       -320.431555
Potential:      +50.893059
External:        +0.000000
XC:             +90.697190
Entropy (-ST):   -3.446477
Local:           -4.244406
--------------------------
Free energy:   -186.532189
Extrapolated:  -184.808950

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44669    1.44104
  0   476     -0.43474    1.39167
  0   477     -0.41937    1.32473
  0   478     -0.40089    1.23977

  1   475     -0.37001    1.08991
  1   476     -0.35882    1.03420
  1   477     -0.35583    1.01925
  1   478     -0.33557    0.91813


Fermi level: -0.35198

No gap

Forces in eV/Ang:
  0 Au    0.00200    0.00681   -0.21050
  1 Pd   -0.01081    0.01358   -0.01904
  2 Pd    0.07045    0.01299    0.03362
  3 Pd    0.00600   -0.11185   -0.07646
  4 Pd    0.04323   -0.03320   -0.04074
  5 Pd    0.01611   -0.03725   -0.02891
  6 Au   -0.04615   -0.04931   -0.02140
  7 Pd   -0.01628   -0.02840   -0.03322
  8 Au   -0.05986    0.01760    0.10829
  9 Pd    0.00650   -0.01467    0.07389
 10 Pd    0.00314   -0.03401   -0.00759
 11 Au   -0.01152    0.06884    0.09856
 12 Pd    0.02477    0.01163    0.01369
 13 Pd   -0.00838   -0.02919    0.07447
 14 Au    0.04815    0.02360    0.26547
 15 Pd    0.01224   -0.02448    0.00546
 16 Pd   -0.03741   -0.00225   -0.08984
 17 Au   -0.00017    0.00515   -0.15751
 18 Au   -0.00064   -0.04503   -0.21962
 19 Pd    0.06238    0.02757   -0.01748
 20 Pd    0.05926    0.06031    0.02581
 21 Au   -0.02128   -0.03281   -0.11436
 22 Pd   -0.03796    0.08585   -0.18355
 23 Pd    0.07979    0.03784   -0.12434
 24 Pd    0.05546   -0.09193    0.14578
 25 Pd    0.05976    0.01199    0.04281
 26 Pd    0.00521    0.01279    0.02538
 27 Pd    0.02869   -0.05106    0.00325
 28 Pd   -0.02820   -0.00036   -0.04423
 29 Pd   -0.01105    0.03348    0.02185
 30 Pd    0.01464   -0.05983    0.01048
 31 Pd   -0.00980    0.02822    0.01230
 32 Pd   -0.00616   -0.01925   -0.01872
 33 Pd    0.00660   -0.05468   -0.00086
 34 Pd   -0.05212    0.04078    0.04789
 35 Pd    0.00538    0.03398   -0.05607
 36 Pd    0.04877   -0.00527   -0.00664
 37 Pd   -0.01143   -0.09399   -0.09151
 38 Pd   -0.05266   -0.00094   -0.03708
 39 Pd    0.01369   -0.00130    0.00564
 40 Au   -0.00492   -0.07001    0.02992
 41 Pd   -0.00891    0.03539   -0.01067
 42 Pd    0.08889   -0.00450    0.04741
 43 Pd    0.01321   -0.04983    0.02778
 44 Pd   -0.02685   -0.00511   -0.00198
 45 Au   -0.00085   -0.03808    0.23513
 46 Pd   -0.04651    0.03907    0.02788
 47 Pd   -0.03439   -0.01245    0.03660
 48 Pd    0.03251   -0.00357   -0.07329
 49 Pd    0.02133    0.04123    0.02012
 50 Pd    0.01192   -0.02691   -0.04081
 51 Pd   -0.10977    0.04161   -0.01913
 52 Pd    0.03018    0.09541   -0.04205
 53 Au   -0.05917    0.01281   -0.06689
 54 Pd   -0.03285    0.01329   -0.00331
 55 Au   -0.00559    0.03388   -0.02785
 56 Pd    0.02901    0.07935    0.05676
 57 Pd   -0.00974   -0.06371    0.04909
 58 Pd   -0.08076    0.04328    0.12561
 59 Au   -0.08280    0.07068    0.05892
 60 Pd    0.01829   -0.00424   -0.01623
 61 Pd    0.00842    0.03041    0.06790
 62 Pd   -0.00522   -0.00501    0.02982
 63 Au   -0.00674    0.03647    0.18032

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.714791    0.019634    9.923077    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118124    2.463620    9.991873    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.566347   -0.002850   10.013029    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957953    2.423592    9.984156    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.382955    3.234277   12.314367    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.980703    0.792584   12.301494    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.545944    3.261320   12.293227    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.114340    0.800337   12.317829    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.551365    1.613495   14.645328    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948292    4.108844   14.638162    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370048    1.612567   14.627166    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796291    4.099065   14.645262    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.245817    4.926265   16.958690    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792607    2.432429   16.980697    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.367940    4.925811   17.052708    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.975869    2.445654   16.960673    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.522407    4.908543    9.965091    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.935811    7.374706    9.921226    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.376933    4.882042    9.899054    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.834403    7.388257    9.982371    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.225199    8.232797   12.330962    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.789302    5.753285   12.306771    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386045    8.211288   12.320746    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960197    5.745396   12.337031    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374007    6.562575   14.647182    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.816305    8.992379   14.632256    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.228417    6.586073   14.664038    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.644670    8.990367   14.626150    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.365816    0.012341   16.938746    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.614331    7.376326   16.942943    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.548740   -0.033805   16.957072    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.805071    7.393293   16.947010    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376457   -0.004582   10.009938    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.805933    2.435389   10.011142    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.833594    0.018275   10.015793    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.277694    2.474189   10.000988    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.686713    3.246313   12.322104    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.278035    0.824411   12.294886    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.218570    3.244319   12.283043    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.784898    0.813665   12.301387    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.213574    1.628592   14.638973    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.661847    4.106745   14.642678    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.708523    1.649129   14.614933    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.104464    4.111204   14.646597    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.537081    4.917589   16.948751    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.105419    2.460553   17.049565    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.678989    4.919031   16.946675    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.274948    2.460879   16.965412    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.234986    4.905054    9.969372    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634097    7.390701    9.995627    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702056    4.901818    9.975050    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.093122    7.388315    9.989626    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528904    8.218329   12.319407    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.124755    5.756317   12.309745    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.048622    8.230916   12.324495    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.636038    5.737101   12.311123    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.042894    6.567570   14.651965    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.438750    9.003140   14.617233    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539147    6.542805   14.643629    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.964423    8.996200   14.638000    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.705453   -0.013155   16.957498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966839    7.380100   16.968647    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862636    0.007246   16.975957    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.119207    7.375493   17.022024    ( 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 17:17:51  -187.512084  -2.15
iter:   2 17:20:57  -189.214778  -2.10  -2.13
iter:   3 17:24:03  -187.642318  -2.41  -2.05
iter:   4 17:27:10  -185.022796  -3.19  -2.12
iter:   5 17:30:17  -184.913701  -3.89  -2.74
iter:   6 17:33:25  -184.890580c -4.07  -2.92
iter:   7 17:36:34  -184.881295c -4.65  -3.00
iter:   8 17:39:43  -184.873472c -4.41  -3.12
iter:   9 17:42:52  -184.872238c -4.75  -3.27
iter:  10 17:46:00  -184.874035c -5.24  -3.36
iter:  11 17:49:08  -184.869667c -5.58  -3.32
iter:  12 17:52:16  -184.869619c -5.76  -3.49
iter:  13 17:55:22  -184.868532c -5.35  -3.58
iter:  14 17:58:29  -184.869088c -5.98  -3.70
iter:  15 18:01:37  -184.868673c -6.14  -3.80
iter:  16 18:04:44  -184.868583c -6.26  -3.79
iter:  17 18:07:54  -184.868338c -6.26  -3.80
iter:  18 18:11:02  -184.868205c -6.26  -3.88
iter:  19 18:14:09  -184.867939c -6.40  -4.07c
iter:  20 18:17:13  -184.868234c -6.42  -4.29c
iter:  21 18:20:15  -184.868066c -7.18  -4.45c
iter:  22 18:23:21  -184.868159c -7.27  -4.50c
iter:  23 18:26:28  -184.868178c -7.59c -4.49c

Converged after 23 iterations.

Dipole moment: (-31.983140, -0.974603, -0.011058) |e|*Ang

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

Kinetic:       -327.115794
Potential:      +56.367376
External:        +0.000000
XC:             +91.957511
Entropy (-ST):   -3.444804
Local:           -4.354869
--------------------------
Free energy:   -186.590580
Extrapolated:  -184.868178

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45040    1.43241
  0   476     -0.43951    1.38715
  0   477     -0.42365    1.31775
  0   478     -0.40702    1.24115

  1   475     -0.37592    1.09023
  1   476     -0.36584    1.04005
  1   477     -0.36021    1.01193
  1   478     -0.34050    0.91361


Fermi level: -0.35783

No gap

Forces in eV/Ang:
  0 Au   -0.00686   -0.00491   -0.13342
  1 Pd   -0.00059   -0.01222   -0.03217
  2 Pd   -0.01764    0.01586   -0.02232
  3 Pd    0.00024   -0.00729   -0.04996
  4 Pd   -0.01815    0.08039   -0.02949
  5 Pd   -0.04317    0.08240    0.06170
  6 Au    0.03051    0.02219    0.02521
  7 Pd   -0.01457    0.00776   -0.04094
  8 Au   -0.02980    0.05021    0.04930
  9 Pd    0.03428   -0.01167    0.02887
 10 Pd    0.01302    0.04598   -0.00802
 11 Au   -0.00956   -0.00244    0.05950
 12 Pd   -0.03638   -0.00895    0.02575
 13 Pd   -0.00424    0.02372    0.01552
 14 Au    0.03961   -0.01777    0.14437
 15 Pd   -0.01824    0.01311    0.00970
 16 Pd    0.01097    0.00645   -0.02246
 17 Au    0.00511   -0.00403   -0.07264
 18 Au   -0.00252   -0.00661   -0.09345
 19 Pd   -0.00609   -0.00639   -0.00647
 20 Pd   -0.02555   -0.07367    0.00943
 21 Au   -0.01271   -0.02536   -0.06123
 22 Pd   -0.03163   -0.00775   -0.10051
 23 Pd    0.00812    0.00678   -0.11538
 24 Pd    0.00114   -0.02817    0.02928
 25 Pd   -0.05843    0.00885   -0.01499
 26 Pd   -0.02763   -0.07129   -0.07863
 27 Pd   -0.00662    0.04013    0.01388
 28 Pd   -0.00059   -0.02137   -0.00379
 29 Pd    0.02928    0.01402    0.07175
 30 Pd    0.00043    0.02443    0.03812
 31 Pd   -0.02328   -0.02126    0.05876
 32 Pd    0.01238   -0.00605   -0.07518
 33 Pd   -0.01948    0.01197   -0.05793
 34 Pd    0.02298   -0.01882   -0.04127
 35 Pd    0.02232   -0.00553   -0.06061
 36 Pd    0.01177    0.03467   -0.00461
 37 Pd    0.04149   -0.01540   -0.02950
 38 Pd   -0.01794    0.06036    0.06770
 39 Pd    0.01945    0.00195    0.07486
 40 Au    0.00111    0.04507   -0.00654
 41 Pd   -0.05956   -0.01546   -0.04864
 42 Pd    0.02134   -0.01187    0.07661
 43 Pd    0.03310   -0.05308    0.01837
 44 Pd   -0.01704   -0.01767    0.02336
 45 Au    0.01233   -0.01985    0.11354
 46 Pd    0.01620    0.01446    0.03203
 47 Pd   -0.00956   -0.01352   -0.00042
 48 Pd   -0.01091    0.02317   -0.03833
 49 Pd    0.00633   -0.01751   -0.00020
 50 Pd    0.00158    0.00600   -0.01871
 51 Pd   -0.02046    0.00425   -0.01530
 52 Pd    0.03247   -0.05705   -0.03805
 53 Au    0.03518   -0.00624   -0.00117
 54 Pd    0.02755   -0.07379   -0.00273
 55 Au   -0.03453   -0.00134   -0.00204
 56 Pd    0.05637   -0.01012    0.01375
 57 Pd    0.05594   -0.04140    0.07611
 58 Pd   -0.03325    0.03483    0.02424
 59 Au    0.02418   -0.01358   -0.00687
 60 Pd    0.00894    0.02920   -0.00949
 61 Pd   -0.01206    0.01100    0.05528
 62 Pd   -0.00909   -0.01459    0.03030
 63 Au   -0.00902    0.02388    0.11850

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.715498    0.021619    9.890016    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117385    2.463156    9.986075    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.569264   -0.000746   10.012625    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958074    2.415331    9.973456    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.382446    3.238746   12.309030    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978190    0.799161   12.306955    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.549475    3.261007   12.293033    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.111128    0.798240   12.311615    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.547207    1.617546   14.656299    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951731    4.108541   14.644586    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370952    1.614517   14.625085    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.794732    4.101072   14.657306    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.245540    4.926836   16.963498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.791379    2.431656   16.988571    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.373345    4.925489   17.091887    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.975947    2.445253   16.963377    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.520661    4.908562    9.955287    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.933649    7.374637    9.897446    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.376533    4.875849    9.868042    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.840091    7.390183    9.978836    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224740    8.229884   12.334683    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.786185    5.751440   12.294253    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381895    8.215130   12.302856    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.963678    5.748774   12.320836    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.375275    6.557501   14.656767    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.812736    8.991641   14.631277    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226592    6.581108   14.658112    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.645962    8.991779   14.627141    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.363526    0.011038   16.935559    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.615499    7.379630   16.952105    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.550314   -0.036433   16.963228    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802835    7.393895   16.954695    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377818   -0.006485   10.000704    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.804761    2.432725   10.004835    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.831318    0.019186   10.013618    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.280073    2.476491    9.991537    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.687680    3.246998   12.321968    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282532    0.820435   12.285719    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215203    3.248276   12.286774    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786458    0.813207   12.309531    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.213426    1.631424   14.639595    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.657230    4.107062   14.637066    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.714581    1.648789   14.624052    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.107147    4.104742   14.651408    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.533744    4.915463   16.951572    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.105083    2.457270   17.083432    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.676950    4.922559   16.951209    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.271667    2.459182   16.968225    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.236946    4.906817    9.958457    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635583    7.391836    9.995611    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702567    4.900260    9.968337    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.083905    7.392044    9.985780    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.532679    8.216784   12.313530    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.128243    5.758640   12.306861    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050894    8.226456   12.324996    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.631613    5.738262   12.309373    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049975    6.570237   14.657633    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.441851    8.995000   14.626619    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.532433    6.547342   14.651548    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.966069    8.994588   14.639257    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.707538   -0.011044   16.956666    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966505    7.383391   16.980103    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.861026    0.006079   16.983964    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.117599    7.380082   17.051604    ( 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 18:31:06  -185.923337  -2.50
iter:   2 18:34:10  -185.750505  -2.50  -2.27
iter:   3 18:37:16  -186.031366c -3.03  -2.44
iter:   4 18:40:21  -184.923890  -3.63  -2.28
iter:   5 18:43:27  -184.913028  -4.44  -3.02
iter:   6 18:46:33  -184.905691c -4.43  -3.13
iter:   7 18:49:40  -184.902120c -4.87  -3.29
iter:   8 18:52:46  -184.901780c -5.26  -3.45
iter:   9 18:55:53  -184.900911c -5.60  -3.51
iter:  10 18:59:00  -184.900977c -5.43  -3.61
iter:  11 19:02:06  -184.900900c -5.83  -3.82
iter:  12 19:05:11  -184.900635c -6.35  -3.94
iter:  13 19:08:17  -184.900857c -6.32  -3.94
iter:  14 19:11:22  -184.900331c -6.21  -3.87
iter:  15 19:14:29  -184.899895c -6.52  -4.17c
iter:  16 19:17:37  -184.899905c -6.80  -4.31c
iter:  17 19:20:45  -184.899882c -7.29  -4.42c
iter:  18 19:23:54  -184.899884c -7.45c -4.48c

Converged after 18 iterations.

Dipole moment: (-32.929492, -1.127073, -0.012846) |e|*Ang

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

Kinetic:       -335.689154
Potential:      +63.527424
External:        +0.000000
XC:             +93.327694
Entropy (-ST):   -3.438976
Local:           -4.346361
--------------------------
Free energy:   -186.619372
Extrapolated:  -184.899884

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45444    1.42763
  0   476     -0.44520    1.38915
  0   477     -0.42848    1.31603
  0   478     -0.41362    1.24764

  1   475     -0.37999    1.08453
  1   476     -0.37082    1.03890
  1   477     -0.36439    1.00678
  1   478     -0.34434    0.90677


Fermi level: -0.36304

No gap

Forces in eV/Ang:
  0 Au   -0.00812   -0.01329   -0.05398
  1 Pd    0.01286   -0.00226   -0.01163
  2 Pd   -0.02895   -0.00293   -0.01311
  3 Pd   -0.00684    0.03078   -0.01368
  4 Pd   -0.00465    0.08180   -0.03128
  5 Pd   -0.02007    0.02587    0.02631
  6 Au    0.00960    0.04025    0.01091
  7 Pd   -0.00715    0.01982   -0.02637
  8 Au   -0.02411    0.01838    0.01710
  9 Pd    0.03316    0.04367    0.01734
 10 Pd    0.01003    0.04240    0.01119
 11 Au   -0.04730    0.00719    0.01842
 12 Pd   -0.01394    0.00048    0.02169
 13 Pd   -0.00196    0.01173    0.00503
 14 Au   -0.00890   -0.01263    0.04156
 15 Pd   -0.00960    0.02385    0.02381
 16 Pd    0.01473   -0.00286   -0.00037
 17 Au    0.00972   -0.00865   -0.03000
 18 Au   -0.00161    0.01759   -0.02451
 19 Pd   -0.03152   -0.00631   -0.02518
 20 Pd   -0.02650   -0.03604   -0.00375
 21 Au   -0.04594   -0.03102   -0.00897
 22 Pd   -0.01752   -0.03463   -0.04838
 23 Pd   -0.00516   -0.00211   -0.04726
 24 Pd   -0.03188   -0.01867   -0.01995
 25 Pd   -0.03320   -0.01060   -0.02225
 26 Pd   -0.01147   -0.02477   -0.01423
 27 Pd   -0.03417    0.02631    0.00684
 28 Pd    0.00686    0.00031    0.01774
 29 Pd    0.00534   -0.01404    0.02307
 30 Pd   -0.01189    0.03124    0.02650
 31 Pd   -0.00094   -0.02225    0.02926
 32 Pd    0.00466    0.01344   -0.00917
 33 Pd    0.00022    0.01877   -0.01836
 34 Pd    0.02974   -0.01556   -0.03762
 35 Pd   -0.00171   -0.00864   -0.01571
 36 Pd    0.00877    0.03169   -0.00710
 37 Pd    0.03202    0.03022   -0.00432
 38 Pd   -0.00097    0.02195    0.00861
 39 Pd    0.00581   -0.00695    0.01646
 40 Au    0.02828   -0.00408   -0.00001
 41 Pd   -0.00511   -0.01023   -0.00165
 42 Pd   -0.02127    0.00121    0.03913
 43 Pd    0.00875   -0.02180    0.02106
 44 Pd    0.00612   -0.00104    0.02310
 45 Au    0.00443    0.00811    0.03718
 46 Pd    0.01963   -0.01281    0.00414
 47 Pd    0.00577    0.00613   -0.00856
 48 Pd   -0.01744    0.00460   -0.01812
 49 Pd   -0.00911   -0.02069   -0.00845
 50 Pd    0.00038    0.01565    0.00822
 51 Pd    0.02873   -0.02113   -0.01803
 52 Pd    0.02912   -0.05184   -0.02119
 53 Au    0.02028   -0.05059    0.01987
 54 Pd    0.01278   -0.01235    0.00965
 55 Au    0.02515   -0.02113   -0.00977
 56 Pd    0.01023   -0.04687    0.02027
 57 Pd    0.06305    0.00826    0.04931
 58 Pd    0.02793   -0.01115    0.00597
 59 Au    0.01847   -0.01180   -0.03431
 60 Pd   -0.00258    0.01724    0.00852
 61 Pd   -0.01226   -0.01667    0.02360
 62 Pd    0.00425    0.00480    0.00466
 63 Au    0.00135   -0.01273    0.05809

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.714996    0.021010    9.868719    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118773    2.463167    9.982505    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.567872   -0.000588   10.011665    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957198    2.414860    9.967308    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.382540    3.249335   12.302645    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975825    0.802792   12.310935    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.551164    3.265345   12.293342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.108880    0.799452   12.305971    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.542335    1.620443   14.663330    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956954    4.114947   14.649821    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372365    1.619525   14.625845    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.787477    4.103738   14.664618    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.245015    4.927637   16.968194    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790562    2.431781   16.993342    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.373706    4.924389   17.114591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.975426    2.447746   16.967840    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.521142    4.907898    9.950329    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.933697    7.373566    9.882426    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.376189    4.875041    9.850379    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.839277    7.390743    9.973529    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.222157    8.226552   12.335916    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.778360    5.746818   12.287991    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378193    8.213138   12.289214    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.965025    5.750251   12.309250    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.371760    6.552627   14.658856    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.808862    8.989485   14.628495    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225123    6.577866   14.656244    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642245    8.994323   14.628113    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.363121    0.011235   16.936242    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.615644    7.379057   16.957536    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549537   -0.034755   16.968807    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802372    7.392081   16.960672    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378665   -0.005472    9.997370    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.804989    2.433137   10.001182    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.833079    0.018481   10.009088    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.280242    2.476930    9.986320    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.689325    3.250468   12.321020    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.287736    0.822577   12.280796    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.213624    3.251101   12.287036    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.787438    0.811893   12.313248    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.217291    1.630059   14.640391    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.656352    4.106633   14.635719    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.714536    1.649216   14.631737    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108596    4.099975   14.656406    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.533340    4.914856   16.955406    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.105047    2.457207   17.103719    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.677703    4.922300   16.953121    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.270894    2.459604   16.968762    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.236154    4.907461    9.951132    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634972    7.390470    9.994552    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702913    4.901241    9.966427    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.083172    7.391126    9.981661    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537746    8.211521   12.308622    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.131153    5.752999   12.307741    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052587    8.225348   12.326715    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.634185    5.736162   12.306944    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053143    6.565935   14.663357    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.450183    8.993071   14.635924    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.533608    6.547081   14.656503    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.968016    8.993105   14.635729    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.708046   -0.008660   16.957696    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.965120    7.382533   16.987788    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.861105    0.006685   16.987851    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.117252    7.380004   17.072027    ( 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 19:28:24  -185.604130  -2.75
iter:   2 19:31:32  -186.185163  -2.67  -2.39
iter:   3 19:34:37  -185.793982  -2.99  -2.31
iter:   4 19:37:45  -184.930775  -3.73  -2.35
iter:   5 19:40:51  -184.921156  -4.69  -3.08
iter:   6 19:43:55  -184.916268c -4.65  -3.22
iter:   7 19:46:59  -184.913016c -5.03  -3.33
iter:   8 19:50:03  -184.911630c -5.18  -3.48
iter:   9 19:53:07  -184.911537c -5.92  -3.63
iter:  10 19:56:12  -184.911272c -5.76  -3.68
iter:  11 19:59:18  -184.911548c -5.92  -3.87
iter:  12 20:02:24  -184.911531c -6.18  -3.86
iter:  13 20:05:30  -184.911136c -6.57  -3.87
iter:  14 20:08:36  -184.910886c -6.76  -4.09c
iter:  15 20:11:42  -184.910839c -6.76  -4.17c
iter:  16 20:14:49  -184.910708c -6.86  -4.30c
iter:  17 20:17:54  -184.910642c -7.18  -4.39c
iter:  18 20:20:59  -184.910666c -7.53c -4.46c

Converged after 18 iterations.

Dipole moment: (-33.943452, -1.353832, -0.012441) |e|*Ang

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

Kinetic:       -341.231214
Potential:      +68.176526
External:        +0.000000
XC:             +94.221465
Entropy (-ST):   -3.435858
Local:           -4.359513
--------------------------
Free energy:   -186.628595
Extrapolated:  -184.910666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45629    1.42498
  0   476     -0.44828    1.39165
  0   477     -0.43118    1.31693
  0   478     -0.41786    1.25581

  1   475     -0.38221    1.08317
  1   476     -0.37241    1.03438
  1   477     -0.36649    1.00479
  1   478     -0.34601    0.90270


Fermi level: -0.36554

No gap

Forces in eV/Ang:
  0 Au   -0.00667    0.00027    0.00098
  1 Pd    0.00332   -0.00646   -0.00254
  2 Pd   -0.01347   -0.00862   -0.00084
  3 Pd   -0.00057    0.02478    0.00969
  4 Pd   -0.00998    0.00874   -0.02336
  5 Pd   -0.00221    0.01732    0.00340
  6 Au    0.02013   -0.00997    0.01933
  7 Pd   -0.00571    0.01477   -0.01179
  8 Au    0.00208    0.01192   -0.00933
  9 Pd   -0.01319    0.01195    0.00472
 10 Pd   -0.00424    0.01742    0.00042
 11 Au    0.01511   -0.01700    0.00277
 12 Pd   -0.01346   -0.00084    0.00754
 13 Pd    0.00431    0.01090   -0.00653
 14 Au   -0.00960    0.00221   -0.00252
 15 Pd   -0.00744    0.01390    0.01682
 16 Pd    0.01118   -0.00129   -0.00787
 17 Au    0.00277   -0.00382   -0.01310
 18 Au    0.00117    0.01614   -0.00794
 19 Pd   -0.02333   -0.00915   -0.02362
 20 Pd   -0.01769   -0.03282   -0.01816
 21 Au    0.02743    0.00359    0.00438
 22 Pd    0.00233   -0.01044   -0.02985
 23 Pd   -0.02661    0.00307   -0.02518
 24 Pd   -0.01589    0.02374   -0.01015
 25 Pd   -0.02063   -0.01605   -0.01425
 26 Pd   -0.00679   -0.00953   -0.00661
 27 Pd   -0.00134    0.00689    0.00908
 28 Pd    0.00188   -0.00649    0.00880
 29 Pd    0.00352   -0.00416   -0.00884
 30 Pd   -0.01381    0.01725    0.00615
 31 Pd   -0.00219   -0.01381   -0.00554
 32 Pd   -0.00200    0.00918    0.02904
 33 Pd    0.00084    0.00771    0.00071
 34 Pd    0.01654   -0.01081   -0.01409
 35 Pd   -0.00025   -0.00962    0.00259
 36 Pd    0.00119   -0.00932   -0.00643
 37 Pd    0.01618    0.02457   -0.01749
 38 Pd    0.00148   -0.00049    0.00358
 39 Pd    0.00150   -0.00210   -0.01119
 40 Au   -0.00550    0.02444   -0.01418
 41 Pd   -0.02011   -0.00589    0.00740
 42 Pd   -0.00719    0.00143    0.00304
 43 Pd    0.01070   -0.00845    0.02837
 44 Pd    0.00662    0.00254    0.02414
 45 Au    0.00202    0.01140   -0.00272
 46 Pd    0.01578   -0.01600    0.00514
 47 Pd    0.00890    0.01380    0.00261
 48 Pd   -0.01520    0.00156   -0.00091
 49 Pd   -0.00618   -0.00308   -0.00038
 50 Pd    0.00088    0.01203   -0.00107
 51 Pd    0.02864   -0.01640    0.00542
 52 Pd   -0.00651   -0.02837   -0.02048
 53 Au    0.00872    0.00931    0.02444
 54 Pd    0.02098   -0.00139    0.02204
 55 Au   -0.01513    0.00619    0.00170
 56 Pd    0.00723   -0.00068    0.01183
 57 Pd    0.00539   -0.00715    0.01762
 58 Pd    0.00793   -0.01078    0.00190
 59 Au    0.02883   -0.02284   -0.02098
 60 Pd   -0.00535   -0.00492    0.00240
 61 Pd    0.00049   -0.00602   -0.00705
 62 Pd    0.00977   -0.00466   -0.00250
 63 Au   -0.00430   -0.01132    0.00077

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.548    42.548   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    261.538   261.538   1.1% |
Hamiltonian:                                27.904     0.145   0.0% |
 Atomic:                                     2.931     0.824   0.0% |
  XC Correction:                             2.107     2.107   0.0% |
 Calculate atomic Hamiltonians:             18.857    18.857   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.067     0.067   0.0% |
 XC 3D grid:                                 5.901     5.901   0.0% |
LCAO initialization:                       289.094     0.418   0.0% |
 LCAO eigensolver:                          12.611     0.004   0.0% |
  Calculate projections:                     0.321     0.321   0.0% |
  DenseAtomicCorrection:                     0.157     0.157   0.0% |
  Distribute overlap matrix:                 0.022     0.022   0.0% |
  Orbital Layouts:                           2.597     2.597   0.0% |
  Potential matrix:                          9.412     9.412   0.0% |
  Sum over cells:                            0.096     0.096   0.0% |
 LCAO to grid:                             273.181   273.181   1.1% |
 Set positions (LCAO WFS):                   2.884     0.703   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.548     1.548   0.0% |
  ST tci:                                    0.513     0.513   0.0% |
  mktci:                                     0.116     0.116   0.0% |
PWDescriptor:                                0.680     0.680   0.0% |
Redistribute:                                0.059     0.059   0.0% |
SCF-cycle:                               23362.909   314.092   1.3% ||
 Davidson:                               21024.519  4674.148  19.4% |-------|
  Apply H:                                1483.714  1455.351   6.0% |-|
   HMM T:                                   28.363    28.363   0.1% |
  Subspace diag:                          3187.610     0.036   0.0% |
   calc_h_matrix:                         2037.599   666.799   2.8% ||
    Apply H:                              1370.799  1345.887   5.6% |-|
     HMM T:                                 24.912    24.912   0.1% |
   diagonalize:                             58.795    58.795   0.2% |
   rotate_psi:                            1091.181  1091.181   4.5% |-|
  calc. matrices:                         7191.888  4346.192  18.1% |------|
   Apply H:                               2845.696  2793.288  11.6% |----|
    HMM T:                                  52.407    52.407   0.2% |
  diagonalize:                            2301.980  2301.980   9.6% |---|
  rotate_psi:                             2185.179  2185.179   9.1% |---|
 Density:                                 1212.510     0.008   0.0% |
  Atomic density matrices:                   2.867     2.867   0.0% |
  Mix:                                     498.552   498.552   2.1% ||
  Multipole moments:                         0.213     0.213   0.0% |
  Pseudo density:                          710.871   710.864   3.0% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              731.108     3.015   0.0% |
  Atomic:                                  117.567    70.393   0.3% |
   XC Correction:                           47.174    47.174   0.2% |
  Calculate atomic Hamiltonians:           470.153   470.153   2.0% ||
  Communicate:                               0.150     0.150   0.0% |
  Poisson:                                   1.677     1.677   0.0% |
  XC 3D grid:                              138.547   138.547   0.6% |
 Orthonormalize:                            80.679     0.003   0.0% |
  calc_s_matrix:                            13.368    13.368   0.1% |
  inverse-cholesky:                          1.104     1.104   0.0% |
  projections:                              44.152    44.152   0.2% |
  rotate_psi_s:                             22.052    22.052   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      90.212    90.212   0.4% |
-------------------------------------------------------------------
Total:                                             24074.945 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 20:21:54 2023
