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

User:   lacmarco@node248.cluster
Date:   Mon Mar 27 12:47:44 2023
Arch:   x86_64
Pid:    74710
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13577760.494947

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.15 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 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 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 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:54:29  -236.318058
iter:   2 12:56:57  -220.643580  -1.29  -1.20
iter:   3 12:59:24  -231.882379  -1.37  -1.26
iter:   4 13:01:52  -207.939186  -1.20  -1.25
iter:   5 13:04:21  -197.223677  -0.73  -1.38
iter:   6 13:06:53  -189.691794  -1.83  -1.71
iter:   7 13:09:20  -185.131107  -2.05  -1.79
iter:   8 13:11:55  -183.620801  -2.30  -1.85
iter:   9 13:14:29  -183.131992  -2.19  -1.94
iter:  10 13:17:01  -183.055953  -2.52  -2.07
iter:  11 13:19:36  -182.526215  -3.12  -2.10
iter:  12 13:22:12  -182.220910  -3.22  -2.17
iter:  13 13:24:49  -182.071703c -2.91  -2.24
iter:  14 13:27:28  -182.056585c -3.18  -2.38
iter:  15 13:30:10  -181.971340c -3.64  -2.43
iter:  16 13:32:49  -182.012023c -3.72  -2.56
iter:  17 13:35:29  -182.014706c -3.62  -2.57
iter:  18 13:38:07  -181.869624c -3.79  -2.59
iter:  19 13:40:46  -181.854004c -4.06  -2.90
iter:  20 13:43:24  -181.849931c -4.67  -3.02
iter:  21 13:46:06  -181.847658c -4.78  -3.08
iter:  22 13:48:49  -181.845006c -4.74  -3.17
iter:  23 13:51:32  -181.850576c -4.88  -3.21
iter:  24 13:54:15  -181.841577c -5.23  -3.22
iter:  25 13:56:58  -181.841047c -5.69  -3.38
iter:  26 13:59:40  -181.841475c -5.55  -3.43
iter:  27 14:02:23  -181.841877c -5.78  -3.47
iter:  28 14:05:05  -181.841290c -5.96  -3.51
iter:  29 14:07:50  -181.842473c -6.17  -3.55
iter:  30 14:10:34  -181.841557c -6.37  -3.57
iter:  31 14:13:17  -181.841568c -6.19  -3.63
iter:  32 14:16:02  -181.841758c -6.11  -3.74
iter:  33 14:18:47  -181.842029c -6.42  -3.83
iter:  34 14:21:32  -181.841577c -6.66  -3.88
iter:  35 14:24:21  -181.841918c -6.59  -3.96
iter:  36 14:27:05  -181.841452c -6.69  -3.99
iter:  37 14:29:47  -181.841276c -6.82  -4.06c
iter:  38 14:32:31  -181.841228c -7.09  -4.17c
iter:  39 14:35:12  -181.841269c -7.34  -4.24c
iter:  40 14:37:54  -181.841078c -7.57c -4.30c

Converged after 40 iterations.

Dipole moment: (-30.709658, 0.009280, 0.051098) |e|*Ang

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

Kinetic:       -315.669726
Potential:      +46.702893
External:        +0.000000
XC:             +93.304076
Entropy (-ST):   -3.514696
Local:           -4.420973
--------------------------
Free energy:   -183.598426
Extrapolated:  -181.841078

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49928    1.45002
  0   470     -0.48308    1.38312
  0   471     -0.46275    1.29323
  0   472     -0.44312    1.20114

  1   469     -0.42982    1.13657
  1   470     -0.42144    1.09526
  1   471     -0.40165    0.99656
  1   472     -0.38254    0.90134


Fermi level: -0.40233

No gap

Forces in eV/Ang:
  0 Pd   -0.13197    0.02186    0.08625
  1 Pd   -0.07718    0.07953    0.07633
  2 Au   -0.10441    0.18510   -0.44935
  3 Pd    0.03466    0.15010    0.06617
  4 Pd   -0.19557    0.08331   -0.06423
  5 Pd   -0.07126    0.17054    0.07453
  6 Pd    0.07557   -0.12515    0.01013
  7 Pd   -0.12455    0.07512    0.21325
  8 Pd   -0.05400    0.20036   -0.09363
  9 Pd   -0.09899   -0.07822    0.16109
 10 Pd   -0.07364    0.13279    0.13019
 11 Au   -0.13235   -0.07024    0.37737
 12 Pd   -0.00651   -0.17832   -0.03922
 13 Pd   -0.02926   -0.03174   -0.13411
 14 Pd   -0.07065   -0.02052   -0.22468
 15 Pd    0.06894   -0.06094   -0.01525
 16 Pd    0.03685    0.02142    0.10564
 17 Pd   -0.14786    0.00012    0.09166
 18 Pd   -0.29493    0.00915    0.03262
 19 Pd   -0.16472   -0.04739    0.20432
 20 Pd   -0.06999    0.07408   -0.04752
 21 Pd   -0.03746    0.09762   -0.14527
 22 Pd    0.07411   -0.03085   -0.06791
 23 Au   -0.26016   -0.18495    0.16925
 24 Pd   -0.01053    0.21892   -0.39451
 25 Pd    0.06060   -0.14891   -0.31086
 26 Au    0.00881    0.18071   -0.23143
 27 Pd    0.02557    0.19419    0.03482
 28 Au    0.06935    0.01449    0.63909
 29 Pd    0.03432    0.27701    0.11112
 30 Au   -0.05751   -0.18686    0.48337
 31 Pd    0.12446    0.05975   -0.05931
 32 Pd   -0.06170   -0.01030   -0.02537
 33 Pd    0.08891   -0.05487   -0.01171
 34 Pd    0.12661   -0.11632    0.05143
 35 Pd   -0.06926   -0.16034    0.09017
 36 Pd    0.17484    0.00486    0.08716
 37 Pd    0.19043   -0.03769   -0.01617
 38 Au    0.01335   -0.01727   -0.02620
 39 Pd    0.09693    0.05955   -0.06284
 40 Pd    0.01602   -0.11099   -0.20756
 41 Pd    0.02346    0.11345   -0.25322
 42 Pd    0.14030   -0.14948   -0.06925
 43 Pd    0.04387   -0.03060   -0.24276
 44 Pd    0.15136   -0.00481   -0.07607
 45 Au    0.09844   -0.16808    0.44504
 46 Pd   -0.02717    0.10365   -0.01940
 47 Au   -0.09247   -0.18283   -0.44150
 48 Au    0.18730    0.01927   -0.46728
 49 Pd    0.12134   -0.16138   -0.06016
 50 Pd    0.14744    0.06488   -0.06644
 51 Pd    0.15237    0.01087    0.03919
 52 Au    0.02249   -0.01348    0.00618
 53 Pd    0.04508    0.01075    0.04351
 54 Pd   -0.03503   -0.09337    0.30565
 55 Pd    0.12461   -0.04710   -0.20464
 56 Pd    0.09659   -0.10038   -0.05291
 57 Pd   -0.00658    0.00036    0.07939
 58 Pd   -0.08883   -0.02269   -0.35131
 59 Au    0.10200    0.18259    0.47380
 60 Pd   -0.16149   -0.14056   -0.05675
 61 Au   -0.19572    0.00225    0.42332
 62 Pd    0.16046   -0.03502   -0.04676

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689075    0.002186   10.008625    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113319    2.465325   10.007633    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.529359    0.018510    9.955065    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962031    2.472382   10.006617    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.357772    3.284827   12.310409    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951439    0.836178   12.324286    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547358    3.263981   12.317845    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.108581    0.826636   12.338158    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.534401    1.658284   14.624302    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948666    4.087798   14.649774    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369966    1.651527   14.646684    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.782859    4.088596   14.671402    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214207    4.896912   16.946576    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793168    2.454199   16.937087    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.951500    2.455320   16.928029    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.546695    4.908650    9.998475    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.962250    7.374258   10.010564    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.362543    4.914756   10.009166    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.766600    7.373031   10.003262    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.198386    8.186502   12.337265    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.789095    5.741276   12.312080    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.373584    8.201003   12.302305    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.965976    5.730784   12.310042    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.351314    6.534497   14.650590    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.795041    9.032256   14.594214    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.220918    6.538101   14.602579    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.634504    9.028436   14.610522    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.379887    0.019419   16.953980    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.640557    7.373565   17.014407    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.543233    0.027701   16.961609    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.790343    7.353430   16.998835    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.389776    0.005975    9.994069    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789924    2.456342    9.997463    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.873634   -0.005487    9.998829    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.296169    2.445740   10.005143    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.695345    3.260462   12.325849    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.300991    0.819610   12.325549    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.233901    3.272727   12.315216    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.797429    0.817397   12.314213    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.224552    1.644203   14.627381    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.635225    4.084521   14.612909    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.704617    1.649593   14.608343    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.135066    4.080672   14.626740    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.544187    4.911684   16.926221    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.136172    2.456891   16.942891    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.712116    4.897937   16.995002    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.280790    2.467737   16.948558    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.205611    4.896461    9.955850    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.652353    7.374043    9.953272    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.714406    4.898606    9.993984    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.135780    7.378605    9.993356    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.555038    8.192328   12.320752    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.123285    5.732520   12.317451    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.056895    8.192315   12.321184    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.630120    5.724531   12.347397    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.064848    6.548282   14.613201    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.480811    9.000326   14.628374    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539142    6.553029   14.641604    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.949682    9.008095   14.598534    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.712471    0.018259   16.997878    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.942416    7.358060   16.944823    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.845171    0.000225   16.992829    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.137083    7.368614   16.945822    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:41:46  -189.028169  -1.63
iter:   2 14:44:24  -195.430413  -1.67  -1.91
iter:   3 14:47:03  -184.758966  -2.09  -1.80
iter:   4 14:49:43  -182.628879  -2.86  -2.14
iter:   5 14:52:21  -182.266182  -3.28  -2.43
iter:   6 14:55:00  -182.160449c -3.65  -2.60
iter:   7 14:57:38  -182.129935c -3.86  -2.76
iter:   8 15:00:20  -182.108159c -3.85  -2.84
iter:   9 15:03:00  -182.104817c -4.15  -3.02
iter:  10 15:05:40  -182.100977c -4.81  -3.10
iter:  11 15:08:22  -182.096242c -5.01  -3.19
iter:  12 15:11:08  -182.094738c -4.91  -3.28
iter:  13 15:13:53  -182.096978c -5.15  -3.39
iter:  14 15:16:37  -182.094793c -5.44  -3.44
iter:  15 15:19:17  -182.093750c -5.48  -3.53
iter:  16 15:21:54  -182.095864c -5.63  -3.70
iter:  17 15:24:37  -182.093609c -5.85  -3.66
iter:  18 15:27:20  -182.093562c -6.26  -3.87
iter:  19 15:30:05  -182.093788c -6.37  -3.96
iter:  20 15:32:46  -182.093515c -6.47  -4.01c
iter:  21 15:35:30  -182.093558c -6.54  -4.04c
iter:  22 15:38:11  -182.093836c -6.69  -4.21c
iter:  23 15:40:56  -182.093539c -7.18  -4.24c
iter:  24 15:43:41  -182.093578c -7.25  -4.34c
iter:  25 15:46:26  -182.093642c -7.43c -4.40c

Converged after 25 iterations.

Dipole moment: (-33.416174, -3.795064, 0.045661) |e|*Ang

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

Kinetic:       -325.807497
Potential:      +54.923158
External:        +0.000000
XC:             +95.007802
Entropy (-ST):   -3.518344
Local:           -4.457933
--------------------------
Free energy:   -183.852814
Extrapolated:  -182.093642

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50444    1.44451
  0   470     -0.48676    1.37088
  0   471     -0.46861    1.29013
  0   472     -0.44714    1.18907

  1   469     -0.43738    1.14160
  1   470     -0.42944    1.10251
  1   471     -0.40792    0.99525
  1   472     -0.38742    0.89317


Fermi level: -0.40887

No gap

Forces in eV/Ang:
  0 Pd   -0.04332    0.04209    0.04259
  1 Pd   -0.03122    0.02418    0.08643
  2 Au   -0.03531    0.03699   -0.14084
  3 Pd    0.00093    0.05005    0.01407
  4 Pd    0.02878    0.05698    0.07714
  5 Pd   -0.07004    0.03303   -0.10970
  6 Pd   -0.01340    0.00641   -0.02487
  7 Pd    0.05123    0.02901   -0.08722
  8 Pd   -0.03547    0.05249   -0.04880
  9 Pd   -0.04336   -0.01344    0.01988
 10 Pd    0.01545    0.02630   -0.03297
 11 Au   -0.10271    0.02297    0.03171
 12 Pd    0.08936   -0.03565   -0.05613
 13 Pd   -0.00390   -0.05428   -0.01185
 14 Pd   -0.03799    0.00958   -0.09375
 15 Pd    0.01759   -0.01855    0.00616
 16 Pd   -0.01722   -0.00215    0.03478
 17 Pd   -0.06232    0.00754    0.02519
 18 Pd   -0.04947    0.01528    0.03577
 19 Pd   -0.00703    0.02085   -0.22234
 20 Pd   -0.02243   -0.06915   -0.02263
 21 Pd   -0.01158   -0.02015   -0.02271
 22 Pd   -0.00892   -0.01240    0.03055
 23 Au    0.02313    0.00966    0.12459
 24 Pd   -0.10005   -0.00921    0.09762
 25 Pd   -0.02074    0.02111    0.12969
 26 Au    0.00596   -0.03185    0.15368
 27 Pd   -0.04184    0.04717   -0.03771
 28 Au    0.02936    0.03595    0.17965
 29 Pd    0.01983    0.03185   -0.04964
 30 Au    0.01702    0.00027    0.08754
 31 Pd    0.02505    0.03878    0.00213
 32 Pd   -0.01621   -0.01732    0.01962
 33 Pd    0.05704   -0.00800    0.01844
 34 Pd    0.04890   -0.08063    0.03080
 35 Pd    0.04324    0.00860   -0.01982
 36 Pd    0.00302   -0.00255    0.00036
 37 Pd   -0.04875    0.02803   -0.05562
 38 Au    0.00737    0.05318    0.02583
 39 Pd    0.03242   -0.06117    0.01092
 40 Pd    0.07659   -0.01987    0.03827
 41 Pd   -0.02275   -0.01069    0.08456
 42 Pd   -0.01945   -0.00328   -0.02683
 43 Pd    0.02416   -0.03253   -0.13435
 44 Pd    0.06198    0.01129   -0.07517
 45 Au    0.03288   -0.02744    0.15024
 46 Pd    0.00798    0.00050   -0.07844
 47 Au    0.00638   -0.00981   -0.18344
 48 Au   -0.00561   -0.02521   -0.12353
 49 Pd    0.02000   -0.05484    0.05025
 50 Pd    0.11364    0.01885    0.00328
 51 Pd    0.04586   -0.03036   -0.02562
 52 Au    0.05466   -0.05808   -0.08105
 53 Pd   -0.03070   -0.00298   -0.13118
 54 Pd   -0.03618   -0.02107   -0.16468
 55 Pd   -0.00960   -0.04676    0.15595
 56 Pd    0.04760    0.02317    0.03412
 57 Pd   -0.03822   -0.04573   -0.05830
 58 Pd    0.02513    0.05792    0.06469
 59 Au   -0.02019    0.00511    0.10133
 60 Pd   -0.04708    0.04959   -0.04711
 61 Au    0.03305    0.00105    0.16192
 62 Pd   -0.01528   -0.04760   -0.05707

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682124    0.007221   10.014756    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108599    2.469300   10.018481    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.523745    0.025614    9.932141    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962694    2.480374   10.009250    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.357816    3.292511   12.317953    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942497    0.842606   12.313286    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547088    3.262673   12.315243    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.112268    0.831076   12.331900    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.529583    1.667359   14.617361    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.942244    4.085040   14.654587    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370495    1.656596   14.645119    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.769297    4.090017   14.681024    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.224042    4.890067   16.939699    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792261    2.447648   16.933603    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.946133    2.456055   16.913972    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.549765    4.905602    9.998914    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.960930    7.374366   10.016139    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.353223    4.915597   10.013448    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.756334    7.374879   10.007767    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.194944    8.188056   12.315832    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.785469    5.734780   12.308796    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.371690    8.200338   12.297433    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.966181    5.728906   12.312344    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.349685    6.532584   14.667182    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.783742    9.034767   14.598701    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.219591    6.538044   14.611985    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.635309    9.027811   14.623880    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.375646    0.027802   16.950348    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.644943    7.377799   17.044712    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.545993    0.035717   16.957882    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.791307    7.350443   17.016379    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.394572    0.011254    9.993348    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.787124    2.454249    9.999236    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.881415   -0.007263   10.000690    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.303653    2.434892   10.009400    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.699037    3.258829   12.325101    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.304151    0.819404   12.326997    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.231554    3.275236   12.308768    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.798465    0.823033   12.316663    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.229723    1.638360   14.627581    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.644004    4.080519   14.613814    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702466    1.650236   14.613660    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.135169    4.077893   14.622637    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.547583    4.907571   16.907356    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.145511    2.458070   16.933300    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.717363    4.892170   17.018902    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.281239    2.469466   16.939518    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.204827    4.892417    9.928314    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.654754    7.371550    9.931985    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.718591    4.889899    9.998602    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.150802    7.381749    9.992647    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.562600    8.189126   12.318536    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.129729    5.725842   12.308534    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.054208    8.192158   12.307294    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.625530    5.720680   12.334015    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.065793    6.542319   14.627244    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.487666    9.001282   14.631315    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.534785    6.547947   14.636400    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.951043    9.014172   14.600057    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.711873    0.021775   17.016802    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.934571    7.361306   16.938665    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.845686    0.000379   17.017678    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.137974    7.362753   16.938719    ( 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 15:50:25  -183.489243  -2.33
iter:   2 15:53:11  -182.583530  -2.50  -2.31
iter:   3 15:55:57  -182.347838  -3.36  -2.58
iter:   4 15:58:42  -182.190682c -3.93  -2.62
iter:   5 16:01:26  -182.161482c -4.45  -2.89
iter:   6 16:04:11  -182.151953c -4.44  -3.09
iter:   7 16:07:01  -182.149972c -4.86  -3.21
iter:   8 16:09:48  -182.146567c -4.71  -3.30
iter:   9 16:12:36  -182.147346c -5.26  -3.49
iter:  10 16:15:22  -182.147573c -5.45  -3.54
iter:  11 16:18:09  -182.146702c -5.72  -3.46
iter:  12 16:21:00  -182.145708c -5.90  -3.62
iter:  13 16:23:49  -182.145829c -5.88  -3.71
iter:  14 16:26:36  -182.145411c -5.90  -3.77
iter:  15 16:29:21  -182.145741c -6.38  -3.88
iter:  16 16:32:08  -182.145363c -6.39  -3.95
iter:  17 16:34:52  -182.145828c -6.47  -3.87
iter:  18 16:37:32  -182.145363c -6.30  -4.00
iter:  19 16:40:12  -182.145370c -6.79  -4.23c
iter:  20 16:42:51  -182.145311c -7.06  -4.30c
iter:  21 16:45:31  -182.145431c -7.12  -4.39c
iter:  22 16:48:10  -182.145244c -7.28  -4.46c
iter:  23 16:50:54  -182.145401c -7.49c -4.42c

Converged after 23 iterations.

Dipole moment: (-34.980757, -5.337438, 0.042294) |e|*Ang

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

Kinetic:       -328.118565
Potential:      +56.762934
External:        +0.000000
XC:             +95.430165
Entropy (-ST):   -3.515323
Local:           -4.462274
--------------------------
Free energy:   -183.903063
Extrapolated:  -182.145401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50843    1.44401
  0   470     -0.49064    1.36986
  0   471     -0.47223    1.28783
  0   472     -0.45050    1.18542

  1   469     -0.44212    1.14465
  1   470     -0.43275    1.09851
  1   471     -0.41090    0.98958
  1   472     -0.39009    0.88601


Fermi level: -0.41299

No gap

Forces in eV/Ang:
  0 Pd    0.00933    0.00877   -0.00897
  1 Pd    0.00606    0.00389    0.00568
  2 Au   -0.00104    0.00028   -0.11060
  3 Pd   -0.00051    0.01098   -0.01657
  4 Pd    0.02452    0.00923    0.05468
  5 Pd   -0.01335   -0.04680   -0.04500
  6 Pd    0.01072    0.03804   -0.01342
  7 Pd    0.03391   -0.03610   -0.04292
  8 Pd   -0.01055   -0.06176   -0.07548
  9 Pd   -0.00467    0.02935   -0.05542
 10 Pd    0.00086   -0.04261   -0.08097
 11 Au    0.02408    0.02031   -0.01164
 12 Pd    0.07510    0.00482   -0.02016
 13 Pd    0.01737   -0.03519    0.01797
 14 Pd    0.00311    0.00846   -0.01821
 15 Pd    0.00353   -0.00566   -0.03660
 16 Pd   -0.00695   -0.01243   -0.02088
 17 Pd   -0.00190    0.00787   -0.00895
 18 Pd    0.00668    0.00013   -0.01885
 19 Pd    0.03176    0.02135   -0.08221
 20 Pd    0.02585   -0.02701    0.01747
 21 Pd    0.01913   -0.03814    0.07482
 22 Pd    0.00995    0.00284    0.07315
 23 Au    0.03452    0.03733    0.03665
 24 Pd   -0.01952   -0.03975    0.06873
 25 Pd    0.00006    0.05361    0.06476
 26 Au   -0.02599   -0.06288   -0.02258
 27 Pd    0.00114    0.00562   -0.00135
 28 Au    0.00839    0.00740    0.11179
 29 Pd   -0.01899   -0.02364   -0.02337
 30 Au    0.03000    0.03029    0.04888
 31 Pd   -0.00352    0.01207   -0.01036
 32 Pd    0.00449    0.00389    0.00843
 33 Pd    0.00890    0.01227    0.00977
 34 Pd   -0.01099   -0.01791   -0.00127
 35 Pd   -0.00349    0.01898    0.02337
 36 Pd   -0.01635    0.00897    0.03345
 37 Pd   -0.03584    0.04948   -0.01861
 38 Au   -0.01350   -0.00372    0.02702
 39 Pd   -0.01151   -0.01317    0.01928
 40 Pd    0.00635    0.03181   -0.00135
 41 Pd    0.00332   -0.04337    0.06219
 42 Pd   -0.07637    0.03998   -0.02613
 43 Pd    0.01257    0.00339   -0.04113
 44 Pd    0.00248    0.00083   -0.02031
 45 Au    0.02244   -0.00242    0.09481
 46 Pd    0.01589   -0.02664   -0.01930
 47 Au   -0.00408   -0.00089   -0.11021
 48 Au   -0.00235   -0.01006   -0.08874
 49 Pd   -0.01358    0.00007   -0.00406
 50 Pd    0.03744    0.00248   -0.01833
 51 Pd   -0.02257    0.00016    0.02472
 52 Au   -0.03681    0.02391    0.00184
 53 Pd   -0.03391   -0.01820   -0.02550
 54 Pd   -0.02484    0.02278   -0.09942
 55 Pd   -0.05535   -0.02320    0.05040
 56 Pd    0.01096    0.01520    0.01257
 57 Pd   -0.01413    0.00104   -0.09025
 58 Pd    0.01633    0.01624    0.09910
 59 Au   -0.00681   -0.01928    0.06358
 60 Pd   -0.01938    0.06453   -0.00316
 61 Au    0.01675   -0.00581    0.09144
 62 Pd   -0.02887   -0.01149   -0.01453

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.679537    0.010770   10.016659    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.106911    2.472198   10.024403    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.520389    0.030175    9.902297    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963194    2.486588   10.008421    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359773    3.297746   12.328634    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.936242    0.839709   12.302747    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549255    3.266735   12.312268    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117740    0.828132   12.324822    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525572    1.663557   14.602408    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.938065    4.087627   14.649659    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370186    1.653442   14.633506    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.766236    4.093013   14.686524    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.239223    4.886435   16.933544    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794238    2.439438   16.933695    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.943799    2.457439   16.903557    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.552150    4.902980    9.993472    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.959680    7.372736   10.016206    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.347852    4.917119   10.014655    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.750561    7.375728   10.007058    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.196848    8.191465   12.296640    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.787254    5.728758   12.309661    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.373458    8.195218   12.305383    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.968412    5.728297   12.323636    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.351892    6.535764   14.680897    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.776146    9.031768   14.607322    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.219598    6.544735   14.622745    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.631819    9.019738   14.623856    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.374326    0.033762   16.948982    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.648592    7.380751   17.079409    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.544571    0.037878   16.953854    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.795683    7.352114   17.035097    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.397091    0.015731    9.990978    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.786115    2.453893   10.000993    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.886689   -0.006631   10.002804    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.306160    2.426782   10.011390    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.699396    3.259589   12.329099    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.304531    0.820708   12.333370    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.226920    3.283333   12.303223    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.796979    0.824606   12.321473    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.230954    1.634547   14.629994    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.648654    4.082681   14.612139    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702300    1.645004   14.622889    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.125010    4.081434   14.616446    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.551231    4.906141   16.891397    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.151009    2.458629   16.925696    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.723724    4.887982   17.046738    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283561    2.467093   16.932791    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.203079    4.889024    9.896727    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.657035    7.369203    9.905919    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.719327    4.884952    9.999332    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.163806    7.383969    9.989025    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.563632    8.187948   12.321690    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.127023    5.726599   12.305251    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.048437    8.189462   12.298230    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.619637    5.721705   12.316403    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.058986    6.536009   14.638671    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.492942    9.003057   14.633922    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.530843    6.546047   14.621472    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.953254    9.018866   14.612410    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.711514    0.021930   17.038197    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.927058    7.371046   16.935194    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.846670   -0.000409   17.045201    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.135432    7.358346   16.933249    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:55:04  -182.496562  -2.54
iter:   2 16:57:48  -182.592048  -2.98  -2.57
iter:   3 17:00:33  -182.529923c -3.33  -2.54
iter:   4 17:03:21  -182.194707c -3.91  -2.52
iter:   5 17:06:08  -182.184611c -4.61  -3.07
iter:   6 17:08:54  -182.179379c -4.65  -3.20
iter:   7 17:11:42  -182.177826c -4.94  -3.35
iter:   8 17:14:29  -182.177019c -5.18  -3.47
iter:   9 17:17:15  -182.176618c -5.53  -3.56
iter:  10 17:20:03  -182.178952c -5.49  -3.60
iter:  11 17:22:48  -182.175993c -5.61  -3.59
iter:  12 17:25:35  -182.176188c -6.10  -3.83
iter:  13 17:28:19  -182.176066c -6.38  -3.96
iter:  14 17:31:06  -182.175849c -6.53  -4.02c
iter:  15 17:33:50  -182.175702c -6.58  -4.12c
iter:  16 17:36:35  -182.176055c -6.68  -4.14c
iter:  17 17:39:29  -182.175635c -6.94  -4.15c
iter:  18 17:42:14  -182.175753c -7.09  -4.35c
iter:  19 17:44:55  -182.175697c -7.36  -4.44c
iter:  20 17:47:36  -182.175682c -7.29  -4.49c
iter:  21 17:50:16  -182.175679c -7.50c -4.62c

Converged after 21 iterations.

Dipole moment: (-35.730375, -6.679143, 0.038767) |e|*Ang

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

Kinetic:       -331.553675
Potential:      +59.552418
External:        +0.000000
XC:             +96.050745
Entropy (-ST):   -3.506558
Local:           -4.471888
--------------------------
Free energy:   -183.928958
Extrapolated:  -182.175679

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51112    1.44248
  0   470     -0.49370    1.36981
  0   471     -0.47475    1.28532
  0   472     -0.45347    1.18490

  1   469     -0.44503    1.14387
  1   470     -0.43491    1.09395
  1   471     -0.41293    0.98433
  1   472     -0.39161    0.87835


Fermi level: -0.41606

No gap

Forces in eV/Ang:
  0 Pd    0.03681   -0.03066    0.00656
  1 Pd    0.02372   -0.00943   -0.02076
  2 Au    0.02484   -0.01938   -0.05541
  3 Pd    0.00708   -0.02010   -0.00900
  4 Pd    0.00405   -0.03656   -0.01682
  5 Pd    0.02139   -0.04891   -0.04321
  6 Pd    0.00044    0.03596   -0.01058
  7 Pd   -0.01393   -0.04994   -0.01293
  8 Pd    0.01112   -0.05299   -0.03127
  9 Pd    0.01012    0.00445   -0.05221
 10 Pd   -0.02644   -0.04316   -0.02287
 11 Au    0.06153   -0.00266   -0.00166
 12 Pd    0.04482    0.02569    0.00968
 13 Pd    0.02155   -0.00328   -0.00464
 14 Pd    0.02261   -0.00758   -0.03187
 15 Pd   -0.01119    0.01820   -0.00346
 16 Pd    0.01248   -0.00951    0.00905
 17 Pd    0.03350    0.00283    0.01044
 18 Pd    0.03589   -0.00981   -0.02301
 19 Pd    0.01998   -0.00471   -0.00794
 20 Pd    0.04715    0.03130    0.01007
 21 Pd    0.01203   -0.01811    0.06061
 22 Pd    0.00798    0.01962    0.00156
 23 Au    0.03124    0.01677    0.01826
 24 Pd    0.03678   -0.03126    0.02702
 25 Pd    0.00638    0.03508   -0.00109
 26 Au   -0.00211   -0.04444   -0.03406
 27 Pd    0.00444   -0.03034   -0.01826
 28 Au    0.00509    0.00494    0.03163
 29 Pd   -0.00930   -0.03508   -0.02128
 30 Au    0.02249    0.02398    0.01821
 31 Pd   -0.02021   -0.01424   -0.00893
 32 Pd    0.00304    0.01571    0.01841
 33 Pd   -0.02398    0.01391    0.03206
 34 Pd   -0.03502    0.03839    0.00423
 35 Pd   -0.02335   -0.00681    0.02151
 36 Pd   -0.00795    0.00050    0.04379
 37 Pd   -0.00635    0.02206   -0.00277
 38 Au   -0.00635   -0.02536   -0.01908
 39 Pd   -0.02586    0.02864    0.02725
 40 Pd   -0.03880    0.03372   -0.01292
 41 Pd    0.02300   -0.03445    0.01120
 42 Pd   -0.04286    0.01244    0.01596
 43 Pd   -0.00617    0.03198   -0.00943
 44 Pd   -0.01880   -0.00700   -0.01512
 45 Au    0.01375    0.00644    0.02148
 46 Pd    0.01937   -0.02634    0.02012
 47 Au   -0.00970    0.01199   -0.03082
 48 Au    0.00408    0.01000   -0.04629
 49 Pd   -0.02569    0.02888   -0.02606
 50 Pd   -0.03327   -0.00747   -0.00850
 51 Pd   -0.02585    0.03261    0.02215
 52 Au   -0.05596    0.03725   -0.01358
 53 Pd   -0.01438   -0.02137    0.00904
 54 Pd   -0.02584    0.04544   -0.02872
 55 Pd   -0.06108    0.01353   -0.00163
 56 Pd   -0.02868   -0.01054    0.02537
 57 Pd    0.00186    0.03865   -0.01202
 58 Pd   -0.01196   -0.00692    0.07572
 59 Au    0.00578   -0.01723    0.03943
 60 Pd   -0.00300    0.03303    0.01401
 61 Au   -0.00968   -0.00153    0.02246
 62 Pd   -0.01780    0.01390   -0.00196

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682356    0.008578   10.019412    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108669    2.472516   10.025458    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.521693    0.030251    9.882304    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.964435    2.487163   10.007595    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.360791    3.295760   12.330612    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.935625    0.833801   12.291817    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549782    3.272318   12.309517    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117980    0.821613   12.319951    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525028    1.657477   14.592953    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.936977    4.088226   14.642445    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366613    1.647946   14.627243    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.770820    4.093687   14.689836    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.251231    4.887504   16.931822    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.797450    2.435525   16.932281    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.945103    2.456901   16.893488    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.551897    4.904140    9.991787    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.960788    7.371070   10.018733    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.349009    4.918063   10.017352    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.751722    7.375013   10.004767    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.199242    8.191990   12.286092    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.793299    5.730118   12.310496    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.375093    8.191369   12.314461    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.970093    5.730402   12.327083    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.356300    6.538370   14.690471    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.776779    9.027364   14.614074    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.220176    6.551113   14.627293    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.630874    9.011596   14.622206    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.373655    0.032968   16.945338    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.651168    7.383098   17.099010    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.543587    0.035447   16.949141    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.800023    7.355101   17.046111    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.396034    0.016065    9.989019    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.785646    2.455478   10.004332    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.886454   -0.004986   10.008116    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.303687    2.427604   10.013416    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.697123    3.258457   12.332839    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.304268    0.821044   12.341224    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.224421    3.288862   12.300047    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.795989    0.822797   12.320577    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.228898    1.636223   14.634338    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.646464    4.086891   14.610157    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.704917    1.639193   14.627825    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.116743    4.083343   14.616200    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.552040    4.909232   16.881967    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.151894    2.458073   16.919618    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.728333    4.886531   17.061832    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.286866    2.463324   16.931870    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.201147    4.888914    9.878630    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.658702    7.369440    9.888452    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.716953    4.885719    9.996988    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.165810    7.384202    9.986825    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.562077    8.191396   12.324976    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.120189    5.730356   12.300583    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.044478    8.185859   12.294137    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.613644    5.727280   12.305230    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.049226    6.534982   14.644367    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.491856    9.002252   14.638679    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.529159    6.549718   14.615064    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.952453    9.020427   14.626046    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.712090    0.020426   17.053068    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.923046    7.378628   16.934871    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.845685   -0.000772   17.060568    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.132604    7.357853   16.930049    ( 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 17:54:15  -182.348136  -2.83
iter:   2 17:56:58  -182.379471  -3.29  -2.69
iter:   3 17:59:40  -182.425386c -3.60  -2.69
iter:   4 18:02:21  -182.195799c -4.19  -2.63
iter:   5 18:05:06  -182.193607c -4.85  -3.26
iter:   6 18:07:52  -182.190463c -4.92  -3.36
iter:   7 18:10:38  -182.189586c -5.14  -3.48
iter:   8 18:13:26  -182.189353c -5.62  -3.60
iter:   9 18:16:13  -182.190623c -5.69  -3.67
iter:  10 18:19:01  -182.189541c -5.70  -3.66
iter:  11 18:21:49  -182.189138c -5.75  -3.59
iter:  12 18:24:37  -182.188792c -6.37  -3.98
iter:  13 18:27:24  -182.188872c -6.73  -4.04c
iter:  14 18:30:11  -182.188824c -6.86  -4.09c
iter:  15 18:32:57  -182.189070c -6.69  -4.16c
iter:  16 18:35:41  -182.188592c -6.84  -4.14c
iter:  17 18:38:26  -182.188769c -7.10  -4.19c
iter:  18 18:41:10  -182.188676c -7.30  -4.40c
iter:  19 18:43:56  -182.188706c -7.48c -4.48c

Converged after 19 iterations.

Dipole moment: (-35.100731, -6.893590, 0.038135) |e|*Ang

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

Kinetic:       -333.799449
Potential:      +61.422428
External:        +0.000000
XC:             +96.412164
Entropy (-ST):   -3.501285
Local:           -4.473207
--------------------------
Free energy:   -183.939348
Extrapolated:  -182.188706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51268    1.43995
  0   470     -0.49615    1.37095
  0   471     -0.47631    1.28244
  0   472     -0.45584    1.18579

  1   469     -0.44657    1.14065
  1   470     -0.43658    1.09143
  1   471     -0.41487    0.98313
  1   472     -0.39297    0.87426


Fermi level: -0.41825

No gap

Forces in eV/Ang:
  0 Pd    0.01766   -0.02586    0.01628
  1 Pd    0.01141   -0.01017   -0.01839
  2 Au    0.01563   -0.01668   -0.01115
  3 Pd    0.00335   -0.01539   -0.01608
  4 Pd    0.00273   -0.02608   -0.02412
  5 Pd    0.00283   -0.03222   -0.02315
  6 Pd   -0.02061    0.00715   -0.00202
  7 Pd   -0.00810   -0.03021   -0.00513
  8 Pd    0.01544   -0.02441   -0.02776
  9 Pd    0.02217    0.00330   -0.04052
 10 Pd   -0.01242   -0.02022   -0.01173
 11 Au    0.01280   -0.00307   -0.01681
 12 Pd    0.02150    0.02652    0.02142
 13 Pd    0.00856    0.01365   -0.00227
 14 Pd    0.01502   -0.00448   -0.01931
 15 Pd   -0.00729    0.01837    0.00123
 16 Pd    0.01361    0.00614    0.01728
 17 Pd    0.03019   -0.00184    0.01174
 18 Pd    0.03216   -0.00625   -0.01398
 19 Pd    0.00901    0.00412    0.00008
 20 Pd    0.01844    0.02733    0.00681
 21 Pd   -0.00139   -0.00385    0.03585
 22 Pd    0.00599    0.02243   -0.00896
 23 Au    0.00957   -0.02706   -0.00094
 24 Pd    0.03463   -0.01002    0.00275
 25 Pd   -0.00027    0.00311   -0.00839
 26 Au    0.00505   -0.00240   -0.03935
 27 Pd    0.00203   -0.02244   -0.00793
 28 Au    0.00346   -0.00643   -0.00677
 29 Pd    0.00593   -0.00945   -0.00771
 30 Au    0.01268    0.00239    0.00392
 31 Pd   -0.00844   -0.02014   -0.02087
 32 Pd    0.00109    0.01235    0.00090
 33 Pd   -0.01101    0.00680    0.01886
 34 Pd   -0.01761    0.03232    0.00975
 35 Pd   -0.01687   -0.00808    0.00413
 36 Pd   -0.00518   -0.00253    0.03254
 37 Pd    0.00603    0.00375    0.00464
 38 Au    0.00138   -0.01978    0.00723
 39 Pd   -0.02136    0.01120    0.00917
 40 Pd   -0.02163    0.01622   -0.00835
 41 Pd    0.01201   -0.01954   -0.01014
 42 Pd   -0.01084    0.00997    0.00307
 43 Pd   -0.00080    0.02080    0.00738
 44 Pd   -0.00146   -0.01137   -0.00291
 45 Au    0.00469    0.00716   -0.01974
 46 Pd    0.01619   -0.00985    0.02655
 47 Au   -0.00436    0.01555    0.01463
 48 Au    0.00108    0.01100   -0.01137
 49 Pd   -0.02523    0.01401   -0.02866
 50 Pd   -0.03973    0.00348   -0.01285
 51 Pd   -0.01531    0.02537    0.01906
 52 Au   -0.03030    0.01404    0.02489
 53 Pd   -0.00116   -0.00669    0.00858
 54 Pd   -0.01609    0.02401   -0.00774
 55 Pd   -0.02401   -0.00047   -0.02006
 56 Pd   -0.02732    0.00230    0.00490
 57 Pd   -0.00192    0.01988    0.00160
 58 Pd   -0.01727    0.00461    0.03952
 59 Au    0.00953   -0.00517    0.01961
 60 Pd    0.00743   -0.00138    0.03287
 61 Au   -0.01783    0.01006   -0.00762
 62 Pd   -0.00741    0.01505    0.01198

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.100    42.099   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    221.443   221.443   1.0% |
Hamiltonian:                                25.136     0.116   0.0% |
 Atomic:                                     2.681     1.072   0.0% |
  XC Correction:                             1.609     1.609   0.0% |
 Calculate atomic Hamiltonians:             16.024    16.024   0.1% |
 Communicate:                                0.081     0.081   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.061     0.061   0.0% |
 XC 3D grid:                                 6.172     6.172   0.0% |
LCAO initialization:                       217.830     0.503   0.0% |
 LCAO eigensolver:                          10.991     0.003   0.0% |
  Calculate projections:                     0.124     0.124   0.0% |
  DenseAtomicCorrection:                     0.122     0.122   0.0% |
  Distribute overlap matrix:                 0.021     0.021   0.0% |
  Orbital Layouts:                           1.202     1.202   0.0% |
  Potential matrix:                          9.448     9.448   0.0% |
  Sum over cells:                            0.072     0.072   0.0% |
 LCAO to grid:                             203.751   203.751   1.0% |
 Set positions (LCAO WFS):                   2.585     0.588   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.436     1.436   0.0% |
  ST tci:                                    0.454     0.454   0.0% |
  mktci:                                     0.102     0.102   0.0% |
PWDescriptor:                                0.680     0.680   0.0% |
Redistribute:                                0.073     0.073   0.0% |
SCF-cycle:                               20821.254   294.208   1.4% ||
 Davidson:                               18575.488  3800.419  17.7% |------|
  Apply H:                                1516.504  1491.046   7.0% |--|
   HMM T:                                   25.458    25.458   0.1% |
  Subspace diag:                          2969.029     0.040   0.0% |
   calc_h_matrix:                         2046.226   567.832   2.7% ||
    Apply H:                              1478.394  1450.613   6.8% |--|
     HMM T:                                 27.781    27.781   0.1% |
   diagonalize:                             71.890    71.890   0.3% |
   rotate_psi:                             850.872   850.872   4.0% |-|
  calc. matrices:                         6698.624  3680.312  17.2% |------|
   Apply H:                               3018.312  2967.376  13.9% |-----|
    HMM T:                                  50.936    50.936   0.2% |
  diagonalize:                            1913.688  1913.688   8.9% |---|
  rotate_psi:                             1677.224  1677.224   7.8% |--|
 Density:                                 1244.087     0.009   0.0% |
  Atomic density matrices:                   3.089     3.089   0.0% |
  Mix:                                     460.911   460.911   2.2% ||
  Multipole moments:                         0.196     0.196   0.0% |
  Pseudo density:                          779.883   779.875   3.6% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              641.435     3.038   0.0% |
  Atomic:                                  120.527    82.729   0.4% |
   XC Correction:                           37.798    37.798   0.2% |
  Calculate atomic Hamiltonians:           366.960   366.960   1.7% ||
  Communicate:                               2.031     2.031   0.0% |
  Poisson:                                   1.486     1.486   0.0% |
  XC 3D grid:                              147.394   147.394   0.7% |
 Orthonormalize:                            66.037     0.003   0.0% |
  calc_s_matrix:                            11.570    11.570   0.1% |
  inverse-cholesky:                          1.008     1.008   0.0% |
  projections:                              36.020    36.020   0.2% |
  rotate_psi_s:                             17.436    17.436   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      86.614    86.614   0.4% |
-------------------------------------------------------------------
Total:                                             21415.133 100.0%

Memory usage: 2.04 GiB
Date: Mon Mar 27 18:44:39 2023
