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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 11:57:01 2023
Arch:   x86_64
Pid:    71645
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: -13198383.377742

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: 254.08 MiB
  Calculator: 1144.94 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: 1033.97 MiB
      Arrays psit_nG: 477.96 MiB
      Eigensolver: 532.25 MiB
      Projections: 4.96 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: 720
Number of bands in calculation: 573
Number of valence electrons: 948
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Au     Pd               
                 Pd     Pd    Pd     PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Au     Au    PAu    PPd    Pd     Au                 
                          Pd     Pd     Au     Au           
               Pd    APd    PPd    PPd    Au                
                                                            
                Pd    PPd    PPd    APd    Pd               
           Pd    PPd    PPd    PAu    Pd                    
                                                            
            Pd     Pd     Au     Pd                         
       Pd     Pd     Pd     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 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 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 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    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 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au     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 Au    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 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 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 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    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 12:05:10  -235.762438
iter:   2 12:08:05  -218.739148  -1.31  -1.20
iter:   3 12:11:01  -206.596212  -1.36  -1.27
iter:   4 12:14:03  -213.666796  -0.71  -1.34
iter:   5 12:17:04  -191.449394  -1.31  -1.51
iter:   6 12:20:07  -185.039957  -2.02  -1.77
iter:   7 12:23:12  -183.596760  -2.30  -1.84
iter:   8 12:26:16  -183.516279  -2.35  -1.90
iter:   9 12:29:14  -182.441179  -2.47  -1.98
iter:  10 12:32:15  -182.199047  -2.83  -2.08
iter:  11 12:35:19  -182.003525c -2.86  -2.16
iter:  12 12:38:18  -181.794284c -3.29  -2.24
iter:  13 12:41:19  -181.658706c -3.18  -2.32
iter:  14 12:44:18  -181.556209c -3.36  -2.48
iter:  15 12:47:17  -181.574051c -3.48  -2.56
iter:  16 12:50:16  -181.514697c -3.84  -2.61
iter:  17 12:53:16  -181.467229c -3.83  -2.72
iter:  18 12:56:18  -181.455667c -4.25  -2.85
iter:  19 12:59:19  -181.436292c -4.15  -2.94
iter:  20 13:02:02  -181.433782c -4.82  -3.12
iter:  21 13:04:53  -181.432910c -4.92  -3.19
iter:  22 13:07:55  -181.431869c -5.18  -3.24
iter:  23 13:10:49  -181.431680c -5.00  -3.29
iter:  24 13:13:50  -181.429209c -5.48  -3.34
iter:  25 13:16:51  -181.428677c -5.66  -3.43
iter:  26 13:19:51  -181.429016c -5.69  -3.49
iter:  27 13:22:49  -181.428739c -5.91  -3.54
iter:  28 13:25:36  -181.428602c -6.16  -3.56
iter:  29 13:28:35  -181.428710c -6.16  -3.59
iter:  30 13:31:28  -181.428735c -6.24  -3.64
iter:  31 13:34:23  -181.428660c -6.28  -3.68
iter:  32 13:37:08  -181.428829c -6.37  -3.77
iter:  33 13:39:44  -181.428815c -6.51  -3.84
iter:  34 13:42:23  -181.428663c -6.48  -3.84
iter:  35 13:45:01  -181.428633c -6.68  -3.94
iter:  36 13:47:36  -181.428533c -6.65  -4.03c
iter:  37 13:50:12  -181.428463c -7.05  -4.08c
iter:  38 13:52:48  -181.428387c -7.27  -4.18c
iter:  39 13:55:24  -181.428337c -7.10  -4.24c
iter:  40 13:58:02  -181.428187c -7.05  -4.20c
iter:  41 14:00:42  -181.428162c -7.51c -4.38c

Converged after 41 iterations.

Dipole moment: (-27.621055, -0.939174, 0.056170) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -307.897669
Potential:      +36.723559
External:        +0.000000
XC:             +96.197020
Entropy (-ST):   -3.565690
Local:           -4.668227
--------------------------
Free energy:   -183.211007
Extrapolated:  -181.428162

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50198    1.42187
  0   473     -0.47923    1.32410
  0   474     -0.46509    1.25942
  0   475     -0.45793    1.22577

  1   472     -0.44156    1.14677
  1   473     -0.42990    1.08929
  1   474     -0.41695    1.02481
  1   475     -0.40091    0.94465


Fermi level: -0.41199

No gap

Forces in eV/Ang:
  0 Pd   -0.08920    0.14473    0.07807
  1 Pd   -0.13682   -0.04588    0.07518
  2 Pd   -0.01092    0.11124   -0.11078
  3 Au   -0.01620    0.00375   -0.44776
  4 Pd    0.01753    0.23025    0.27814
  5 Pd   -0.17344    0.17869    0.22857
  6 Pd   -0.04496   -0.07740    0.15072
  7 Pd   -0.09973    0.16237    0.09686
  8 Pd    0.04842    0.18076   -0.23334
  9 Pd    0.16441    0.07321    0.15931
 10 Pd   -0.06210    0.16039    0.11125
 11 Pd   -0.33137    0.06458    0.19130
 12 Pd    0.00048   -0.07538   -0.08679
 13 Pd   -0.05675    0.04895   -0.24500
 14 Pd    0.01401    0.07649   -0.26243
 15 Pd    0.02041    0.08027   -0.03556
 16 Pd   -0.12081    0.01446    0.07108
 17 Pd   -0.00078   -0.00066    0.04497
 18 Au   -0.13382   -0.05866   -0.62440
 19 Au   -0.19453    0.30398    0.20984
 20 Pd   -0.29465   -0.27557    0.24415
 21 Pd   -0.28046    0.07025    0.13760
 22 Pd    0.14562    0.00984    0.13813
 23 Pd   -0.13822   -0.27066    0.00160
 24 Pd   -0.10300    0.03311   -0.38815
 25 Pd   -0.14928   -0.03590    0.15914
 26 Pd    0.11417    0.04995    0.12898
 27 Pd    0.01644    0.03572   -0.08858
 28 Pd    0.18263   -0.08461   -0.07010
 29 Au    0.29378    0.20941    0.47401
 30 Au   -0.04714   -0.44569    0.25118
 31 Pd   -0.00134   -0.06792   -0.21551
 32 Pd    0.12966    0.09506   -0.05356
 33 Pd    0.10477   -0.04007   -0.04000
 34 Pd    0.02841   -0.00474    0.07986
 35 Pd    0.06698   -0.33122   -0.10309
 36 Pd    0.17734   -0.02526    0.07174
 37 Pd   -0.05921   -0.06139   -0.15043
 38 Au    0.13787    0.17939    0.02296
 39 Pd   -0.06283    0.06084   -0.08395
 40 Au   -0.04578   -0.14275    0.22809
 41 Pd    0.07669    0.00517   -0.27620
 42 Pd    0.22169   -0.07907    0.12012
 43 Pd   -0.08528   -0.02084   -0.26918
 44 Pd    0.04332    0.22773   -0.04356
 45 Pd    0.08762    0.00750    0.01413
 46 Pd   -0.00046    0.14499    0.06350
 47 Pd   -0.00823   -0.20020   -0.08411
 48 Pd    0.11730    0.02446   -0.34132
 49 Pd   -0.00900   -0.12779   -0.18753
 50 Pd    0.10156    0.04309   -0.19519
 51 Pd    0.34471   -0.00147    0.05004
 52 Au    0.37601   -0.19595   -0.02331
 53 Au    0.12779    0.22077   -0.02210
 54 Au   -0.21201   -0.29870   -0.19110
 55 Pd    0.12028    0.14176    0.42566
 56 Pd   -0.02234   -0.08227    0.10981
 57 Pd    0.14855   -0.03547    0.10936
 58 Pd   -0.01387   -0.16238   -0.35945
 59 Au   -0.10460    0.16217    0.49647
 60 Pd   -0.11774   -0.19012   -0.20000
 61 Au   -0.17849    0.02325    0.44993
 62 Pd   -0.03692   -0.14536   -0.10033

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.693352    0.014473   10.007807    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.107354    2.452784   10.007518    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.538709    0.011124    9.988922    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.956945    2.457747    9.955224    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379082    3.299521   12.344646    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.941221    0.836993   12.339690    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535305    3.268756   12.331905    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.111063    0.835361   12.326519    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544642    1.656324   14.610331    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.975006    4.102941   14.649596    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371119    1.654287   14.644790    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.762956    4.102078   14.652795    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214906    4.907206   16.941819    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790419    2.462267   16.925998    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.959966    2.465021   16.924255    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.541841    4.922772    9.996444    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.946484    7.373562   10.007108    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377251    4.914678   10.004497    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.782712    7.366250    9.937560    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.195405    8.221638   12.337816    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.766628    5.706311   12.341247    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.349284    8.198265   12.330592    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.973127    5.734852   12.330645    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.363508    6.525926   14.633825    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.785794    9.013675   14.594851    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.199931    6.549402   14.649580    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.645040    9.015359   14.646563    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.378974    0.003572   16.941639    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.651886    7.363655   16.943488    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.569178    0.020941   16.997898    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.791380    7.327547   16.975616    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377196   -0.006792    9.978449    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.809060    2.466878    9.994644    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.875220   -0.004007    9.996000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.286349    2.456898   10.007986    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.708969    3.243374   12.306524    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.301241    0.816598   12.324007    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.208937    3.270357   12.301789    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.809881    0.837063   12.319128    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.208575    1.644332   14.625271    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.629045    4.081345   14.656474    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.709941    1.638765   14.606045    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.143205    4.087713   14.645677    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.531272    4.912660   16.923580    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.125368    2.480145   16.946142    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.711034    4.915494   16.951910    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283461    2.471871   16.956848    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214035    4.894724    9.991589    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.645353    7.374562    9.965868    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.701371    4.901965    9.981247    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.131192    7.376425    9.980481    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.574272    8.191093   12.321837    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.158637    5.714273   12.314502    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.065166    8.213317   12.314623    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.612421    5.703998   12.297722    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.064415    6.567168   14.676231    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.468918    9.002137   14.644647    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.554656    6.549445   14.644601    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.957178    8.994126   14.597720    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.691812    0.016217   17.000145    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.946791    7.353104   16.930498    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.846894    0.002325   16.995491    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.117344    7.357580   16.940465    ( 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 14:04:41  -191.352930  -1.49
iter:   2 14:07:24  -209.696048  -1.40  -1.85
iter:   3 14:10:07  -186.063198  -1.84  -1.63
iter:   4 14:12:50  -183.451545  -2.56  -2.04
iter:   5 14:15:36  -182.179084  -2.94  -2.22
iter:   6 14:18:19  -181.891839  -3.28  -2.45
iter:   7 14:21:02  -181.796352c -3.39  -2.61
iter:   8 14:23:43  -181.754090c -3.80  -2.72
iter:   9 14:26:26  -181.734794c -3.79  -2.85
iter:  10 14:29:08  -181.728894c -4.29  -2.99
iter:  11 14:31:51  -181.730738c -4.72  -3.08
iter:  12 14:34:29  -181.735134c -4.86  -3.08
iter:  13 14:37:06  -181.722501c -4.87  -3.06
iter:  14 14:39:43  -181.722664c -4.89  -3.27
iter:  15 14:42:24  -181.721758c -5.22  -3.35
iter:  16 14:45:07  -181.721640c -5.63  -3.45
iter:  17 14:47:48  -181.721193c -5.71  -3.49
iter:  18 14:50:33  -181.723667c -5.54  -3.56
iter:  19 14:53:22  -181.720059c -5.65  -3.39
iter:  20 14:56:06  -181.719879c -6.03  -3.72
iter:  21 14:58:52  -181.719623c -6.19  -3.79
iter:  22 15:01:38  -181.719620c -6.25  -3.83
iter:  23 15:04:27  -181.719795c -6.08  -3.91
iter:  24 15:07:15  -181.719719c -6.48  -3.91
iter:  25 15:09:56  -181.719600c -6.77  -3.95
iter:  26 15:12:40  -181.719707c -6.96  -4.06c
iter:  27 15:15:24  -181.719722c -7.02  -4.11c
iter:  28 15:18:10  -181.719857c -6.86  -4.19c
iter:  29 15:20:54  -181.719939c -7.20  -4.27c
iter:  30 15:23:38  -181.719962c -7.31  -4.30c
iter:  31 15:26:22  -181.719924c -7.57c -4.24c

Converged after 31 iterations.

Dipole moment: (-28.499220, -3.360751, 0.054929) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -320.003579
Potential:      +46.762497
External:        +0.000000
XC:             +97.941042
Entropy (-ST):   -3.568946
Local:           -4.635410
--------------------------
Free energy:   -183.504397
Extrapolated:  -181.719924

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50888    1.42660
  0   473     -0.48174    1.30951
  0   474     -0.47036    1.25722
  0   475     -0.46438    1.22909

  1   472     -0.44953    1.15764
  1   473     -0.43797    1.10085
  1   474     -0.42107    1.01666
  1   475     -0.40753    0.94902


Fermi level: -0.41774

No gap

Forces in eV/Ang:
  0 Pd   -0.01643    0.03361    0.07480
  1 Pd   -0.01359   -0.01038    0.03151
  2 Pd   -0.02100    0.01911   -0.00590
  3 Au    0.03019    0.02046   -0.15334
  4 Pd   -0.09614   -0.00935    0.03393
  5 Pd    0.02287    0.16061   -0.01507
  6 Pd    0.10291   -0.01971   -0.05159
  7 Pd   -0.01378    0.04439   -0.05537
  8 Pd    0.00200   -0.00493    0.03473
  9 Pd    0.04357    0.05526    0.11104
 10 Pd   -0.00017    0.01717   -0.01333
 11 Pd   -0.08297    0.02734    0.17635
 12 Pd    0.01033   -0.06908   -0.00828
 13 Pd   -0.01551    0.04393   -0.14608
 14 Pd    0.00422    0.09846   -0.16129
 15 Pd    0.04347   -0.00964   -0.01554
 16 Pd   -0.02868   -0.00133    0.04518
 17 Pd   -0.01484   -0.02008    0.04934
 18 Au   -0.00451   -0.01152   -0.17139
 19 Au   -0.05164   -0.10969   -0.18258
 20 Pd   -0.04422    0.06288    0.02233
 21 Pd    0.04479   -0.07368   -0.13164
 22 Pd    0.04597   -0.03775    0.04415
 23 Pd   -0.01858   -0.05660    0.10993
 24 Pd   -0.08485    0.03329    0.23091
 25 Pd   -0.03834   -0.01241    0.00924
 26 Pd   -0.01907    0.05209    0.11110
 27 Pd    0.04693    0.02120   -0.03448
 28 Pd    0.02337   -0.01777    0.00578
 29 Au   -0.05568    0.00103    0.14725
 30 Au   -0.06490   -0.02374    0.06027
 31 Pd    0.00785    0.02511   -0.06583
 32 Pd    0.00028    0.01648   -0.02766
 33 Pd    0.03871    0.00088    0.01626
 34 Pd   -0.00405   -0.02911    0.02334
 35 Pd   -0.00711    0.00723    0.00855
 36 Pd    0.00898    0.01627    0.01437
 37 Pd   -0.01256   -0.02719    0.02013
 38 Au   -0.01161    0.04108   -0.03845
 39 Pd   -0.00826   -0.04922    0.03937
 40 Au    0.01733    0.01863   -0.07409
 41 Pd    0.01398   -0.06344    0.06157
 42 Pd    0.02809    0.01667   -0.02220
 43 Pd   -0.02058   -0.01101   -0.12313
 44 Pd    0.00891    0.05163   -0.06494
 45 Pd    0.03917   -0.02615    0.05144
 46 Pd    0.00776    0.00705    0.04384
 47 Pd   -0.04758   -0.04487   -0.08763
 48 Pd    0.00525    0.00762   -0.06497
 49 Pd    0.02527   -0.04356   -0.06579
 50 Pd    0.03545    0.01368   -0.03610
 51 Pd   -0.00391   -0.00869   -0.01062
 52 Au   -0.07088    0.02658    0.03792
 53 Au    0.02264   -0.10348   -0.05227
 54 Au    0.04880    0.06343    0.01107
 55 Pd    0.02171   -0.05635   -0.07284
 56 Pd    0.08653    0.03199    0.05317
 57 Pd    0.02325   -0.02602   -0.02922
 58 Pd   -0.02380    0.02140    0.13292
 59 Au    0.03655   -0.01136    0.11473
 60 Pd   -0.03515   -0.01695   -0.15084
 61 Au   -0.00815   -0.00555    0.16638
 62 Pd    0.03561   -0.04230    0.02331

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690344    0.020113   10.017036    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.104008    2.451026   10.011981    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.536268    0.014725    9.986769    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.960020    2.460031    9.932388    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368827    3.301636   12.352138    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.941355    0.856959   12.341158    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545927    3.265551   12.328325    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.108200    0.842418   12.321793    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.545520    1.658247   14.610945    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.982001    4.109970   14.663887    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370255    1.658345   14.644850    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.749387    4.105941   14.674650    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216041    4.898639   16.939734    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787953    2.467729   16.906715    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.960617    2.476812   16.903074    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.546864    4.922812    9.994264    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.941708    7.373613   10.013008    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.375620    4.912477   10.010495    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.780397    7.364193    9.910348    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.187118    8.213803   12.320743    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.757789    5.709422   12.347009    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.350354    8.191179   12.318096    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.980127    5.730865   12.337346    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.359597    6.516062   14.645847    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.775130    9.017761   14.614772    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.193713    6.547558   14.652756    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.644512    9.021726   14.660448    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.384320    0.006372   16.936670    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.656924    7.360563   16.943164    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.567100    0.023904   17.020427    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.783653    7.318886   16.985616    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.378034   -0.004976    9.968328    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.810857    2.469972    9.990896    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.880872   -0.004457    9.997230    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.286294    2.453656   10.011622    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.709105    3.239653   12.306054    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.304636    0.818030   12.326552    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.206759    3.266553   12.301939    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.810491    0.843990   12.315244    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.206818    1.639787   14.628425    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.630313    4.081434   14.651492    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.712512    1.631911   14.609005    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.149290    4.088455   14.644889    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.527865    4.911174   16.906473    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.126930    2.488882   16.938460    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.716503    4.912742   16.957718    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.284302    2.474615   16.962498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.208730    4.887099    9.980879    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.647524    7.375727    9.954128    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.704007    4.895470    9.971512    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.136444    7.378505    9.973882    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.578539    8.190124   12.321358    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.156019    5.714506   12.318323    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.069377    8.205027   12.308616    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.614861    5.706854   12.296328    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.068422    6.562948   14.674076    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.478059    9.004509   14.651946    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.559217    6.546122   14.642901    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.954392    8.994251   14.607334    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.694377    0.017185   17.019430    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.941351    7.348665   16.911308    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.843574    0.002035   17.019780    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.120728    7.350984   16.941643    ( 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 15:30:17  -183.411586  -2.31
iter:   2 15:33:00  -189.144822  -2.11  -2.23
iter:   3 15:35:43  -182.672792  -2.52  -1.92
iter:   4 15:38:27  -181.907077  -3.39  -2.37
iter:   5 15:41:09  -181.799072  -3.97  -2.77
iter:   6 15:43:55  -181.785286c -4.29  -3.04
iter:   7 15:46:37  -181.778640c -4.73  -3.13
iter:   8 15:49:16  -181.773758c -4.50  -3.23
iter:   9 15:52:01  -181.773298c -4.94  -3.37
iter:  10 15:54:43  -181.772961c -5.40  -3.42
iter:  11 15:57:26  -181.771850c -5.63  -3.46
iter:  12 16:00:07  -181.771204c -5.82  -3.52
iter:  13 16:02:48  -181.770650c -5.53  -3.64
iter:  14 16:05:28  -181.770546c -6.02  -3.74
iter:  15 16:08:10  -181.770494c -6.42  -3.84
iter:  16 16:10:54  -181.770659c -6.43  -3.90
iter:  17 16:13:38  -181.770309c -6.22  -3.81
iter:  18 16:16:20  -181.770327c -6.41  -3.97
iter:  19 16:19:02  -181.770119c -6.58  -4.08c
iter:  20 16:21:42  -181.770109c -6.81  -4.17c
iter:  21 16:24:23  -181.770087c -7.06  -4.30c
iter:  22 16:27:03  -181.770083c -7.30  -4.37c
iter:  23 16:29:45  -181.770062c -7.12  -4.32c
iter:  24 16:32:22  -181.770090c -7.59c -4.44c

Converged after 24 iterations.

Dipole moment: (-28.819729, -3.546720, 0.055891) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -322.287588
Potential:      +48.561032
External:        +0.000000
XC:             +98.441921
Entropy (-ST):   -3.563002
Local:           -4.703953
--------------------------
Free energy:   -183.551591
Extrapolated:  -181.770090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51243    1.42665
  0   473     -0.48566    1.31123
  0   474     -0.47596    1.26681
  0   475     -0.46668    1.22322

  1   472     -0.45285    1.15659
  1   473     -0.43970    1.09188
  1   474     -0.42307    1.00897
  1   475     -0.41077    0.94755


Fermi level: -0.42127

No gap

Forces in eV/Ang:
  0 Pd    0.00854   -0.01105    0.01314
  1 Pd    0.02636    0.01703   -0.01232
  2 Pd   -0.00074    0.00542   -0.00294
  3 Au    0.01794    0.00142   -0.09802
  4 Pd   -0.02059   -0.01756   -0.01869
  5 Pd    0.04018   -0.03845   -0.06432
  6 Pd    0.04811    0.05152   -0.06100
  7 Pd    0.04672   -0.05658    0.01794
  8 Pd   -0.02537   -0.04942    0.03510
  9 Pd   -0.00532    0.02892    0.02735
 10 Pd    0.01885   -0.04392   -0.07644
 11 Pd    0.01605    0.02794    0.05924
 12 Pd    0.02398   -0.02661    0.02176
 13 Pd    0.00049    0.01416   -0.02586
 14 Pd    0.00139    0.04633   -0.04103
 15 Pd    0.01225   -0.01242    0.01279
 16 Pd    0.00464   -0.01602    0.00011
 17 Pd   -0.00383   -0.00854    0.03355
 18 Au    0.00673   -0.01032   -0.11369
 19 Au    0.00692   -0.00357   -0.03335
 20 Pd    0.05353    0.03466   -0.02233
 21 Pd    0.07545   -0.03743   -0.02832
 22 Pd   -0.03922   -0.02328    0.01745
 23 Pd    0.03170    0.04341    0.07129
 24 Pd   -0.00104   -0.02403    0.11855
 25 Pd   -0.00674    0.04308   -0.02169
 26 Pd   -0.06277    0.00007   -0.03781
 27 Pd    0.01119    0.02622    0.00962
 28 Pd   -0.01960   -0.01061    0.00325
 29 Au   -0.03679   -0.01029    0.09618
 30 Au   -0.01756    0.00460    0.04960
 31 Pd    0.00701    0.02644   -0.00385
 32 Pd   -0.02213   -0.00589   -0.01826
 33 Pd    0.00221    0.00985    0.00528
 34 Pd   -0.01368   -0.00902   -0.01374
 35 Pd    0.00152    0.08090    0.03548
 36 Pd   -0.03091   -0.01898    0.05799
 37 Pd   -0.03479    0.05780    0.05286
 38 Au   -0.05461   -0.05008   -0.02870
 39 Pd    0.02725   -0.03263    0.04102
 40 Au    0.00743   -0.00607   -0.05730
 41 Pd   -0.01740   -0.02681    0.09801
 42 Pd   -0.02676   -0.00734   -0.09734
 43 Pd    0.00943    0.00689   -0.00007
 44 Pd   -0.00010   -0.01285   -0.02422
 45 Pd   -0.00830   -0.01815    0.02864
 46 Pd    0.00773   -0.02589    0.01629
 47 Pd   -0.01587    0.00864   -0.02049
 48 Pd   -0.00636   -0.01347   -0.02493
 49 Pd    0.01882   -0.00328   -0.01549
 50 Pd    0.00646   -0.00983   -0.01588
 51 Pd   -0.04436    0.00887    0.02108
 52 Au   -0.02606   -0.01673   -0.03787
 53 Au   -0.04608    0.03987    0.00073
 54 Au   -0.00903    0.03075   -0.04227
 55 Pd   -0.01161   -0.02178   -0.08189
 56 Pd    0.04289    0.01718   -0.01397
 57 Pd   -0.03466    0.01238   -0.09805
 58 Pd    0.00960    0.03704    0.10621
 59 Au    0.00560   -0.01562    0.08746
 60 Pd   -0.00846    0.01874   -0.03793
 61 Au    0.03450    0.01212    0.11842
 62 Pd    0.02282   -0.01168    0.02865

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689800    0.021661   10.022799    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.105445    2.452369   10.012483    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.535172    0.017510    9.984872    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.963508    2.461115    9.907734    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.362256    3.301492   12.354183    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.945752    0.860479   12.334458    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.556175    3.270795   12.319672    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.112791    0.838482   12.323007    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542734    1.653433   14.614471    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.984959    4.116993   14.673993    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372082    1.654960   14.635260    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.744344    4.111573   14.692128    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.219705    4.891329   16.941338    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.786732    2.472017   16.894383    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.961138    2.488012   16.887869    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.550553    4.921648    9.994938    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.939773    7.371564   10.015707    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.374479    4.910485   10.017576    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.779599    7.361659    9.880830    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.183699    8.212210   12.311042    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.759822    5.713581   12.347697    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.359201    8.183870   12.310369    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.978405    5.726271   12.343097    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.361529    6.516489   14.660038    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.770296    9.016282   14.635938    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.189519    6.552440   14.652021    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.636558    9.024466   14.661433    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.387965    0.011190   16.935528    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.657325    7.357436   16.943047    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.563160    0.024934   17.044877    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.778056    7.313467   16.997650    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.379290   -0.001140    9.962630    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.809357    2.470942    9.986680    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.883967   -0.003547    9.998164    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.284605    2.451178   10.011646    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.709774    3.247097   12.310021    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.302856    0.815863   12.335775    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.200880    3.272513   12.308191    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.804215    0.840984   12.310040    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.209434    1.634035   14.634635    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.631516    4.079772   14.643280    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.711618    1.625721   14.621636    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.149366    4.087262   14.632215    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.527313    4.911409   16.898295    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.127777    2.491878   16.932004    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.718006    4.909295   16.963874    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.285662    2.473064   16.967234    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.204521    4.884129    9.973523    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.648215    7.374507    9.944200    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.707491    4.891769    9.964565    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.139939    7.378238    9.968030    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.576308    8.190940   12.324325    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.153825    5.711135   12.314533    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.065560    8.208600   12.306291    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.613269    5.710247   12.288928    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.069124    6.559278   14.664842    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.487181    9.007221   14.653519    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.557197    6.546307   14.629717    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.954539    8.998290   14.623092    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.695466    0.016448   17.041608    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.937417    7.348330   16.897663    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.845859    0.003700   17.047748    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.124863    7.346005   16.945333    ( 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 16:36:18  -182.305357  -2.55
iter:   2 16:38:56  -183.880077  -2.69  -2.47
iter:   3 16:41:33  -182.173758  -3.00  -2.17
iter:   4 16:44:08  -181.816303  -3.90  -2.53
iter:   5 16:46:44  -181.806899c -4.51  -3.09
iter:   6 16:49:19  -181.803157c -4.78  -3.19
iter:   7 16:51:53  -181.799751c -4.93  -3.28
iter:   8 16:54:26  -181.798919c -4.92  -3.40
iter:   9 16:56:58  -181.798633c -5.51  -3.55
iter:  10 16:59:30  -181.799028c -5.67  -3.62
iter:  11 17:01:59  -181.798103c -5.68  -3.61
iter:  12 17:04:30  -181.797768c -5.88  -3.71
iter:  13 17:07:03  -181.797528c -6.23  -3.92
iter:  14 17:09:34  -181.797384c -6.48  -3.98
iter:  15 17:12:06  -181.797348c -6.60  -4.07c
iter:  16 17:14:38  -181.797325c -6.76  -4.11c
iter:  17 17:17:11  -181.797114c -6.74  -4.17c
iter:  18 17:19:46  -181.797159c -6.98  -4.27c
iter:  19 17:22:19  -181.797123c -7.25  -4.38c
iter:  20 17:24:57  -181.797090c -7.54c -4.47c

Converged after 20 iterations.

Dipole moment: (-30.240722, -4.436544, 0.056175) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -326.053227
Potential:      +51.668263
External:        +0.000000
XC:             +99.078007
Entropy (-ST):   -3.552555
Local:           -4.713856
--------------------------
Free energy:   -183.573368
Extrapolated:  -181.797090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51520    1.42509
  0   473     -0.48963    1.31496
  0   474     -0.47939    1.26815
  0   475     -0.46666    1.20812

  1   472     -0.45490    1.15123
  1   473     -0.44124    1.08387
  1   474     -0.42436    0.99968
  1   475     -0.41306    0.94325


Fermi level: -0.42442

No gap

Forces in eV/Ang:
  0 Pd    0.01509   -0.01977    0.00718
  1 Pd    0.02132    0.01244   -0.00059
  2 Pd    0.01317   -0.00579   -0.01363
  3 Au   -0.00155   -0.01169   -0.03940
  4 Pd    0.04074   -0.00965   -0.02859
  5 Pd   -0.02049   -0.05582   -0.06971
  6 Pd    0.00749   -0.02270   -0.03110
  7 Pd    0.01133   -0.01558    0.06623
  8 Pd   -0.00648   -0.04323   -0.01302
  9 Pd   -0.01839   -0.00428   -0.05372
 10 Pd    0.00488   -0.04763   -0.05843
 11 Pd    0.04603    0.02363   -0.04510
 12 Pd    0.04630    0.01585    0.01238
 13 Pd    0.00872   -0.02830    0.04644
 14 Pd    0.00276   -0.02603    0.02410
 15 Pd   -0.00112   -0.00725   -0.01226
 16 Pd    0.02008   -0.01216   -0.00065
 17 Pd    0.00843    0.00497    0.01751
 18 Au    0.01344    0.00110   -0.04180
 19 Au    0.00719    0.01971    0.00952
 20 Pd    0.03171    0.01469   -0.02578
 21 Pd    0.01891   -0.00721    0.05194
 22 Pd   -0.00545    0.03408    0.01114
 23 Pd    0.02999    0.06126   -0.02103
 24 Pd    0.03458   -0.03094    0.02245
 25 Pd    0.03392    0.03005    0.00021
 26 Pd   -0.03555   -0.01688   -0.01892
 27 Pd   -0.01914    0.00180   -0.01044
 28 Pd   -0.01737    0.00720   -0.02509
 29 Au    0.02374   -0.01293    0.03103
 30 Au    0.03246    0.00680    0.04423
 31 Pd   -0.00203   -0.00529   -0.00996
 32 Pd   -0.00664   -0.00754    0.00661
 33 Pd   -0.00914    0.00343    0.01001
 34 Pd   -0.00781    0.01071    0.02357
 35 Pd   -0.00218   -0.02161   -0.00409
 36 Pd   -0.00924   -0.00010    0.05159
 37 Pd   -0.04468    0.00893    0.02404
 38 Au    0.02456    0.00207   -0.00916
 39 Pd    0.00815   -0.01039    0.01481
 40 Au   -0.01446    0.01200    0.02333
 41 Pd   -0.00947   -0.00507    0.04188
 42 Pd   -0.02648   -0.02340   -0.04105
 43 Pd   -0.01199    0.02337    0.02715
 44 Pd   -0.00396   -0.02491    0.00412
 45 Pd   -0.02243   -0.00231   -0.03169
 46 Pd    0.00894   -0.01374    0.00506
 47 Pd    0.00794    0.01621    0.00467
 48 Pd   -0.00048   -0.00620   -0.01113
 49 Pd   -0.00307    0.01050   -0.00464
 50 Pd   -0.02039   -0.00454    0.01191
 51 Pd   -0.01037    0.00850    0.00909
 52 Au   -0.03491    0.04309   -0.08373
 53 Au   -0.03859    0.00460   -0.00158
 54 Au   -0.01450    0.03136   -0.05205
 55 Pd   -0.03259    0.02271   -0.01441
 56 Pd   -0.01950   -0.00608    0.02588
 57 Pd   -0.05003    0.02954   -0.05282
 58 Pd    0.03000    0.01855    0.03096
 59 Au   -0.00285   -0.01501    0.07266
 60 Pd   -0.01525    0.02967    0.04270
 61 Au    0.00344    0.00620    0.05205
 62 Pd   -0.01156    0.01747   -0.01817

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691086    0.020419   10.026411    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.107925    2.453935   10.013181    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.536122    0.017939    9.982542    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.964635    2.460321    9.894008    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.363981    3.300437   12.352175    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.944471    0.857623   12.324551    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.561190    3.268823   12.313221    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.114842    0.836691   12.330422    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541409    1.647267   14.614018    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.984409    4.119165   14.672016    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373008    1.648954   14.625919    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.746829    4.116286   14.694081    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.226311    4.890239   16.942940    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787152    2.470434   16.894240    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.961683    2.489293   16.884081    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.552060    4.920444    9.993298    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.941081    7.369622   10.017139    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.374968    4.910271   10.022245    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.780778    7.360925    9.865143    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.182612    8.212693   12.307023    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.762945    5.717050   12.345466    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.363937    8.180113   12.312713    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.978350    5.728665   12.346725    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.365079    6.522615   14.662714    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.771720    9.012842   14.647070    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.191766    6.556921   14.652251    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.630255    9.024046   14.661503    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.387347    0.012939   16.933285    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.655977    7.357158   16.940006    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.564522    0.023910   17.057475    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.779472    7.312028   17.007148    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.379472   -0.000541    9.958674    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.808388    2.470673    9.985946    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.884398   -0.002961    9.999817    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283241    2.451379   10.015007    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.709630    3.245901   12.310458    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.301724    0.815603   12.344467    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.193840    3.274407   12.312686    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.805703    0.841497   12.307091    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.210791    1.630671   14.638433    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.630295    4.080972   14.643195    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.710617    1.622575   14.630312    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.146980    4.084356   14.624113    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.525268    4.914058   16.897159    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.127709    2.490777   16.929812    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.716454    4.907771   16.962400    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.287189    2.471367   16.969792    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.203659    4.884343    9.970737    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.648564    7.373644    9.938973    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.708358    4.891245    9.960998    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.139046    7.377927    9.967220    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.574931    8.191998   12.325985    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.148368    5.715754   12.304206    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.060595    8.208456   12.304618    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.611731    5.715525   12.280890    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.065900    6.560365   14.660260    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.488427    9.007567   14.658079    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.551309    6.549405   14.619941    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.957751    9.001618   14.632318    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.695877    0.014485   17.058155    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.933898    7.351278   16.896743    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.846421    0.004766   17.063994    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.125002    7.346024   16.944273    ( 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 17:28:48  -181.950284  -2.99
iter:   2 17:31:23  -182.333990  -3.30  -2.73
iter:   3 17:34:02  -181.960714c -3.51  -2.46
iter:   4 17:36:39  -181.812662  -4.40  -2.70
iter:   5 17:39:13  -181.811694c -5.08  -3.34
iter:   6 17:41:50  -181.810587c -5.23  -3.43
iter:   7 17:44:26  -181.809706c -5.28  -3.54
iter:   8 17:47:02  -181.809835c -5.74  -3.69
iter:   9 17:49:37  -181.809225c -5.81  -3.77
iter:  10 17:52:14  -181.810651c -5.96  -3.89
iter:  11 17:54:51  -181.809035c -6.02  -3.66
iter:  12 17:57:28  -181.809032c -6.67  -4.06c
iter:  13 18:00:04  -181.808897c -6.87  -4.12c
iter:  14 18:02:41  -181.808950c -6.94  -4.20c
iter:  15 18:05:16  -181.808816c -6.97  -4.28c
iter:  16 18:07:55  -181.808864c -7.25  -4.41c
iter:  17 18:10:34  -181.808795c -7.45c -4.37c

Converged after 17 iterations.

Dipole moment: (-30.497068, -4.559718, 0.056083) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -328.098021
Potential:      +53.361509
External:        +0.000000
XC:             +99.414711
Entropy (-ST):   -3.547879
Local:           -4.713054
--------------------------
Free energy:   -183.582734
Extrapolated:  -181.808795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51599    1.42210
  0   473     -0.49153    1.31667
  0   474     -0.48081    1.26767
  0   475     -0.46666    1.20084

  1   472     -0.45563    1.14737
  1   473     -0.44234    1.08178
  1   474     -0.42530    0.99681
  1   475     -0.41405    0.94063


Fermi level: -0.42594

No gap

Forces in eV/Ang:
  0 Pd    0.01061   -0.01355    0.02621
  1 Pd    0.00477   -0.00530    0.00652
  2 Pd   -0.00475   -0.00966   -0.01577
  3 Au   -0.00093    0.00013   -0.00681
  4 Pd    0.01752    0.00175   -0.02247
  5 Pd   -0.00794   -0.03461   -0.04661
  6 Pd   -0.01275    0.00105   -0.00645
  7 Pd   -0.02124   -0.00721    0.03558
  8 Pd    0.02247   -0.00521   -0.00796
  9 Pd   -0.01267   -0.01515   -0.05900
 10 Pd   -0.00911    0.00145   -0.01963
 11 Pd    0.00856    0.00048   -0.04764
 12 Pd    0.02105    0.02281    0.01325
 13 Pd    0.00215   -0.02647    0.02681
 14 Pd    0.00181   -0.03230    0.00652
 15 Pd    0.00858   -0.00575   -0.01398
 16 Pd    0.02239    0.00107    0.00705
 17 Pd    0.00217    0.00785    0.00551
 18 Au    0.00478    0.01268    0.00601
 19 Au   -0.01556    0.02397    0.00817
 20 Pd    0.00881    0.00761   -0.02003
 21 Pd   -0.01215    0.02519    0.04124
 22 Pd   -0.01087    0.01723   -0.00169
 23 Pd    0.00275    0.02270   -0.02011
 24 Pd    0.02716   -0.01314    0.00313
 25 Pd    0.01731    0.00170   -0.00362
 26 Pd   -0.00278    0.00000   -0.02200
 27 Pd   -0.01803   -0.00365   -0.00881
 28 Pd    0.00139    0.01360   -0.00293
 29 Au    0.01977    0.00246    0.00171
 30 Au    0.02380   -0.00024    0.02314
 31 Pd    0.00568   -0.01557   -0.00578
 32 Pd   -0.00015   -0.00273   -0.00043
 33 Pd    0.00464   -0.00697    0.01017
 34 Pd    0.00206    0.00578    0.03713
 35 Pd   -0.01417   -0.02021   -0.00202
 36 Pd    0.01694   -0.00392    0.01583
 37 Pd    0.01003    0.01789    0.00659
 38 Au    0.00966   -0.03254    0.00704
 39 Pd   -0.01266    0.00361    0.02440
 40 Au   -0.00672    0.00396   -0.01128
 41 Pd   -0.00351    0.00585    0.02256
 42 Pd    0.00370   -0.00023   -0.02525
 43 Pd   -0.01726    0.01483   -0.00889
 44 Pd    0.01227   -0.02134    0.00577
 45 Pd    0.00398    0.00733   -0.03890
 46 Pd    0.00344   -0.01390    0.00421
 47 Pd    0.01033    0.00632    0.00533
 48 Pd   -0.00514    0.00474   -0.02473
 49 Pd   -0.01480   -0.00449   -0.01678
 50 Pd   -0.00942    0.01466   -0.00433
 51 Pd    0.00740    0.02470    0.00261
 52 Au    0.00757   -0.01515   -0.03166
 53 Au   -0.00041    0.05221    0.00879
 54 Au   -0.02056   -0.03535   -0.00906
 55 Pd   -0.01253    0.01147   -0.00757
 56 Pd   -0.02675    0.00023    0.00330
 57 Pd   -0.02151    0.00017    0.00106
 58 Pd    0.01138   -0.00042    0.01102
 59 Au    0.00737   -0.01110    0.04407
 60 Pd   -0.01081    0.01123    0.03615
 61 Au   -0.00928    0.00174    0.00828
 62 Pd   -0.02047    0.01800   -0.02564

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.692947    0.018288   10.032094    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.109555    2.453776   10.014521    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.535591    0.016918    9.979501    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.965313    2.460266    9.886328    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.365959    3.300015   12.348433    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943474    0.853015   12.313939    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.562488    3.268467   12.309111    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.112820    0.835045   12.337516    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543907    1.643940   14.613410    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.982769    4.118506   14.664291    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372211    1.646869   14.619245    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.748334    4.118419   14.690134    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.231806    4.892226   16.945444    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787475    2.466691   16.896451    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.962170    2.486462   16.881955    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.554271    4.919015    9.990729    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.944461    7.368968   10.019025    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.375274    4.911041   10.025320    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.781910    7.362280    9.858356    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.179694    8.215005   12.304705    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.765313    5.720263   12.341865    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.364941    8.181328   12.317771    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.976938    5.731380   12.348239    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.366788    6.527770   14.662373    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.775220    9.009956   14.654545    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.194608    6.558904   14.651707    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.627023    9.024379   14.659223    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.385137    0.013404   16.931045    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.655720    7.358747   16.938641    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.566855    0.023753   17.063972    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.782561    7.311473   17.014491    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.380449   -0.002057    9.955918    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.807832    2.470280    9.985265    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.885538   -0.003638   10.002018    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.282911    2.451917   10.021450    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.707522    3.243410   12.310689    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.303498    0.815005   12.350201    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.192453    3.277709   12.315777    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.807037    0.837131   12.306473    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.209630    1.629286   14.643839    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.629166    4.082136   14.640412    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.709766    1.621505   14.637834    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.146664    4.083452   14.616860    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.522051    4.916996   16.894452    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.129462    2.487738   16.929086    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.716752    4.907887   16.957147    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.288327    2.468677   16.971773    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.204238    4.885006    9.969565    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.647930    7.373976    9.933054    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.706969    4.890049    9.956759    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.137765    7.379907    9.965961    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.575011    8.195784   12.326947    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.146515    5.715476   12.296312    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.058664    8.214865   12.304772    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.608822    5.713375   12.276724    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.063113    6.561601   14.656193    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.486261    9.008173   14.660501    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.546192    6.550358   14.615701    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.960299    9.003237   14.639196    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.697476    0.011976   17.071549    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.930818    7.353909   16.899839    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.845549    0.005398   17.073019    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.122707    7.348114   16.940787    ( 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 18:14:23  -181.891976  -3.15
iter:   2 18:17:01  -181.872834  -3.60  -2.88
iter:   3 18:19:44  -181.905794c -4.05  -2.97
iter:   4 18:22:26  -181.819831c -4.48  -2.82
iter:   5 18:25:07  -181.816494c -5.24  -3.31
iter:   6 18:27:48  -181.815629c -5.40  -3.48
iter:   7 18:30:28  -181.815234c -5.38  -3.61
iter:   8 18:33:07  -181.814996c -5.82  -3.79
iter:   9 18:35:49  -181.815159c -6.13  -3.88
iter:  10 18:38:31  -181.815531c -6.00  -3.88
iter:  11 18:41:11  -181.814865c -6.21  -3.75
iter:  12 18:43:52  -181.814727c -6.55  -4.07c
iter:  13 18:46:33  -181.814745c -6.84  -4.13c
iter:  14 18:49:15  -181.814698c -7.10  -4.22c
iter:  15 18:51:59  -181.814715c -7.11  -4.31c
iter:  16 18:54:41  -181.814719c -6.82  -4.30c
iter:  17 18:57:22  -181.814650c -7.08  -4.13c
iter:  18 19:00:01  -181.814601c -7.48c -4.54c

Converged after 18 iterations.

Dipole moment: (-30.126465, -4.363925, 0.054113) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -328.444488
Potential:      +53.609811
External:        +0.000000
XC:             +99.515697
Entropy (-ST):   -3.546166
Local:           -4.722539
--------------------------
Free energy:   -183.587684
Extrapolated:  -181.814601

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51607    1.42074
  0   473     -0.49226    1.31811
  0   474     -0.48092    1.26627
  0   475     -0.46616    1.19644

  1   472     -0.45481    1.14132
  1   473     -0.44285    1.08232
  1   474     -0.42514    0.99392
  1   475     -0.41424    0.93953


Fermi level: -0.42635

No gap

Forces in eV/Ang:
  0 Pd    0.00708   -0.00157    0.01993
  1 Pd    0.00101   -0.01267    0.00806
  2 Pd   -0.00701   -0.00066   -0.02042
  3 Au    0.00167   -0.00604    0.00513
  4 Pd    0.01332   -0.00740   -0.02164
  5 Pd   -0.01471    0.01187   -0.01672
  6 Pd   -0.01514   -0.01520   -0.00256
  7 Pd   -0.00676    0.01235    0.02381
  8 Pd    0.01332    0.00972   -0.01881
  9 Pd   -0.00127   -0.01078   -0.02816
 10 Pd   -0.00485    0.02722    0.00012
 11 Pd   -0.00408   -0.01110   -0.01626
 12 Pd    0.00695    0.00568   -0.00821
 13 Pd    0.00330   -0.00245    0.00337
 14 Pd   -0.00008   -0.01439   -0.00694
 15 Pd    0.00043    0.00596   -0.01472
 16 Pd    0.00880    0.00110    0.00988
 17 Pd    0.00626    0.00928   -0.00822
 18 Au    0.00417    0.00319    0.01926
 19 Au    0.00730   -0.00325    0.00956
 20 Pd   -0.01670    0.00690   -0.00306
 21 Pd   -0.02512    0.01827    0.04007
 22 Pd   -0.00017    0.01317   -0.01187
 23 Pd   -0.00984   -0.00472   -0.00248
 24 Pd    0.01099    0.00625    0.00210
 25 Pd   -0.00366   -0.00962    0.00097
 26 Pd    0.00594    0.00250   -0.01499
 27 Pd   -0.00905   -0.00428   -0.00090
 28 Pd    0.00804    0.01001    0.00551
 29 Au    0.00462   -0.00061   -0.00495
 30 Au    0.00873   -0.00672    0.00505
 31 Pd    0.00408   -0.00575   -0.01822
 32 Pd    0.00586   -0.00641    0.01175
 33 Pd    0.00878   -0.00132    0.00377
 34 Pd   -0.00226   -0.00353    0.02661
 35 Pd    0.00426   -0.01645    0.00328
 36 Pd   -0.00366    0.00650    0.02259
 37 Pd   -0.00743   -0.03431   -0.00771
 38 Au    0.02472    0.03188    0.01005
 39 Pd   -0.01367    0.01275    0.00745
 40 Au   -0.00225   -0.01771    0.02801
 41 Pd    0.00488    0.00866    0.01737
 42 Pd    0.00308   -0.00978    0.00616
 43 Pd   -0.01254   -0.00302   -0.03003
 44 Pd    0.00925   -0.00324    0.00448
 45 Pd    0.00564   -0.00252   -0.04282
 46 Pd    0.00337    0.00353   -0.00166
 47 Pd    0.00020    0.00441   -0.00650
 48 Pd    0.00080    0.00138    0.00266
 49 Pd   -0.00690    0.00306   -0.01218
 50 Pd   -0.00406    0.00336    0.00456
 51 Pd    0.01117   -0.00254    0.01031
 52 Au   -0.00638    0.00627   -0.01794
 53 Au   -0.00882   -0.03242   -0.00734
 54 Au    0.01883    0.02166   -0.01015
 55 Pd   -0.00564    0.00663   -0.01860
 56 Pd   -0.00734    0.00341    0.00006
 57 Pd    0.00885    0.00571    0.02533
 58 Pd   -0.00708   -0.00790    0.00894
 59 Au    0.00500   -0.00627    0.02718
 60 Pd   -0.00015   -0.00013    0.02043
 61 Au   -0.00338   -0.00456   -0.00590
 62 Pd   -0.01826    0.01368   -0.01686

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.695026    0.016729   10.037844    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110875    2.452191   10.016151    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.534399    0.016265    9.975141    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.966031    2.459418    9.882237    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368747    3.298594   12.343230    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.941352    0.851460   12.305288    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.561508    3.266758   12.305997    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.111282    0.835172   12.344770    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546794    1.642915   14.610916    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.981553    4.116886   14.656386    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371318    1.648864   14.614902    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.748966    4.118319   14.686066    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.235943    4.893939   16.945958    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788131    2.464370   16.898137    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.962429    2.483271   16.879788    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.555584    4.918901    9.987515    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.947591    7.368608   10.021290    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.376257    4.912640   10.026143    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.783187    7.363382    9.856555    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.179247    8.215867   12.304581    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.765017    5.723242   12.339192    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.362860    8.184149   12.325732    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.975695    5.734455   12.347561    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.366771    6.530511   14.662350    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.778724    9.008933   14.659788    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.195715    6.559131   14.651291    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.625466    9.024809   14.655476    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.382762    0.013289   16.929850    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.656386    7.360894   16.938658    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.568412    0.023433   17.067420    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.785352    7.310473   17.019486    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.381575   -0.003426    9.952102    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.808069    2.469116    9.986337    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.887264   -0.004084   10.003760    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.282304    2.451704   10.028329    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.706938    3.240665   12.311582    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.303646    0.815357   12.356820    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.190420    3.275538   12.316939    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.810538    0.838420   12.307250    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.207457    1.629969   14.648124    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.628304    4.080392   14.642128    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.709752    1.621904   14.645130    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.146560    4.081591   14.612827    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.518760    4.918290   16.889230    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.131620    2.485400   16.929159    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.717509    4.907485   16.948783    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.289457    2.467391   16.972710    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.204504    4.886144    9.968015    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.647595    7.374202    9.930118    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.705435    4.889863    9.952822    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.136506    7.381318    9.965836    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.576047    8.197610   12.329028    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.144403    5.716038   12.289219    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.055956    8.214502   12.303962    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.609637    5.715351   12.272750    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.060671    6.562999   14.650749    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.484378    9.009090   14.661620    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.544174    6.551795   14.615855    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.960882    9.003428   14.645025    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.699044    0.009601   17.082992    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.929111    7.355578   16.904154    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.844991    0.005250   17.077912    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.119199    7.351061   16.936897    ( 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 19:03:53  -181.885406  -3.29
iter:   2 19:06:31  -182.568611  -3.38  -2.90
iter:   3 19:09:11  -181.830446  -3.69  -2.37
iter:   4 19:11:49  -181.818915  -4.80  -3.21
iter:   5 19:14:27  -181.818273c -5.36  -3.50
iter:   6 19:17:05  -181.817855c -5.52  -3.60
iter:   7 19:19:46  -181.817513c -5.65  -3.73
iter:   8 19:22:26  -181.817543c -5.91  -3.90
iter:   9 19:25:03  -181.817308c -6.22  -3.99
iter:  10 19:27:45  -181.817540c -6.49  -4.09c
iter:  11 19:30:28  -181.817273c -6.45  -3.99
iter:  12 19:33:09  -181.817257c -6.75  -4.22c
iter:  13 19:35:49  -181.817196c -7.02  -4.33c
iter:  14 19:38:30  -181.817206c -7.29  -4.44c
iter:  15 19:41:11  -181.817160c -7.34  -4.53c
iter:  16 19:43:52  -181.817207c -7.51c -4.62c

Converged after 16 iterations.

Dipole moment: (-29.553170, -3.951543, 0.052543) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -328.518284
Potential:      +53.655286
External:        +0.000000
XC:             +99.541379
Entropy (-ST):   -3.545534
Local:           -4.722820
--------------------------
Free energy:   -183.589974
Extrapolated:  -181.817207

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51659    1.42188
  0   473     -0.49275    1.31919
  0   474     -0.48113    1.26611
  0   475     -0.46558    1.19247

  1   472     -0.45402    1.13625
  1   473     -0.44315    1.08258
  1   474     -0.42498    0.99190
  1   475     -0.41424    0.93826


Fermi level: -0.42660

No gap

Forces in eV/Ang:
  0 Pd   -0.00110    0.00368    0.02031
  1 Pd   -0.00496   -0.00787    0.00697
  2 Pd   -0.00484   -0.00028   -0.00648
  3 Au    0.00331    0.00089    0.00519
  4 Pd   -0.01678    0.01193   -0.01385
  5 Pd    0.01086    0.01993    0.00989
  6 Pd   -0.00224    0.00564   -0.00502
  7 Pd    0.00155    0.00161   -0.00260
  8 Pd    0.00469    0.01149   -0.00702
  9 Pd    0.00522    0.00508   -0.00521
 10 Pd   -0.00365    0.01501    0.01370
 11 Pd   -0.01203   -0.00084    0.00363
 12 Pd   -0.01276   -0.00293   -0.01086
 13 Pd   -0.00202    0.01345   -0.00779
 14 Pd   -0.00047    0.00615   -0.01332
 15 Pd   -0.00067    0.00565   -0.00847
 16 Pd   -0.00422    0.00704    0.01153
 17 Pd    0.00152    0.00086   -0.01686
 18 Au   -0.00007    0.00218    0.02961
 19 Au   -0.01235   -0.00077   -0.00005
 20 Pd   -0.01540   -0.00476    0.01572
 21 Pd   -0.00663    0.00865    0.01710
 22 Pd    0.00124   -0.01085   -0.00973
 23 Pd   -0.01087   -0.02666    0.01287
 24 Pd   -0.01140    0.01599    0.00553
 25 Pd   -0.01671   -0.02198    0.00066
 26 Pd    0.02005    0.01159    0.00332
 27 Pd    0.00380    0.00289   -0.00358
 28 Pd    0.00703    0.00228    0.00005
 29 Au   -0.00639   -0.00396   -0.01048
 30 Au   -0.00460   -0.00717   -0.00858
 31 Pd    0.00680   -0.00048   -0.00073
 32 Pd    0.00397   -0.00160   -0.00120
 33 Pd    0.00794   -0.00590    0.00430
 34 Pd    0.00277   -0.00584    0.00808
 35 Pd   -0.00032    0.01176    0.00980
 36 Pd   -0.00191    0.00327    0.01815
 37 Pd    0.01945    0.01149   -0.00541
 38 Au   -0.01704   -0.01160    0.00502
 39 Pd   -0.00638    0.00084    0.00495
 40 Au   -0.00557   -0.00111   -0.01478
 41 Pd    0.00851   -0.01182    0.00804
 42 Pd    0.00634    0.00378    0.00274
 43 Pd    0.00272   -0.01268   -0.02665
 44 Pd    0.00805    0.00505    0.00924
 45 Pd    0.00993    0.00406   -0.01720
 46 Pd    0.00102   -0.00119    0.01430
 47 Pd   -0.00381   -0.00364   -0.00047
 48 Pd   -0.00030    0.00636    0.00295
 49 Pd    0.00030   -0.00554   -0.00910
 50 Pd    0.01119    0.00384    0.00048
 51 Pd   -0.00911   -0.00977    0.00970
 52 Au    0.01993   -0.00727    0.01699
 53 Au    0.02544    0.00652   -0.01719
 54 Au   -0.00511   -0.02405    0.01234
 55 Pd    0.00505   -0.00553   -0.00430
 56 Pd   -0.00268    0.01127   -0.01650
 57 Pd    0.01681   -0.00440    0.01532
 58 Pd   -0.01151   -0.00012    0.01498
 59 Au    0.00091   -0.00207    0.00763
 60 Pd    0.00898   -0.01060    0.00831
 61 Au    0.00022   -0.00349   -0.01107
 62 Pd   -0.00813    0.00116   -0.00376

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    69.667    69.666   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    322.379   322.379   1.1% |
Hamiltonian:                                39.601     0.210   0.0% |
 Atomic:                                     6.202     4.631   0.0% |
  XC Correction:                             1.571     1.571   0.0% |
 Calculate atomic Hamiltonians:             24.536    24.536   0.1% |
 Communicate:                                0.118     0.118   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.110     0.110   0.0% |
 XC 3D grid:                                 8.422     8.422   0.0% |
LCAO initialization:                       283.777     0.427   0.0% |
 LCAO eigensolver:                          10.878     0.005   0.0% |
  Calculate projections:                     0.179     0.179   0.0% |
  DenseAtomicCorrection:                     0.108     0.108   0.0% |
  Distribute overlap matrix:                 0.161     0.161   0.0% |
  Orbital Layouts:                           1.649     1.649   0.0% |
  Potential matrix:                          8.661     8.661   0.0% |
  Sum over cells:                            0.116     0.116   0.0% |
 LCAO to grid:                             270.015   270.015   1.0% |
 Set positions (LCAO WFS):                   2.456     0.590   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.369     1.369   0.0% |
  ST tci:                                    0.393     0.393   0.0% |
  mktci:                                     0.100     0.100   0.0% |
PWDescriptor:                                0.846     0.846   0.0% |
Redistribute:                                0.106     0.106   0.0% |
SCF-cycle:                               27228.474   718.718   2.6% ||
 Davidson:                               23713.723  4476.736  16.0% |-----|
  Apply H:                                2117.090  2074.187   7.4% |--|
   HMM T:                                   42.903    42.903   0.2% |
  Subspace diag:                          3869.395     0.064   0.0% |
   calc_h_matrix:                         2759.746   688.698   2.5% ||
    Apply H:                              2071.049  2026.090   7.2% |--|
     HMM T:                                 44.958    44.958   0.2% |
   diagonalize:                            116.613   116.613   0.4% |
   rotate_psi:                             992.972   992.972   3.5% ||
  calc. matrices:                         8540.250  4276.110  15.2% |-----|
   Apply H:                               4264.140  4178.030  14.9% |-----|
    HMM T:                                  86.110    86.110   0.3% |
  diagonalize:                            3053.021  3053.021  10.9% |---|
  rotate_psi:                             1657.230  1657.230   5.9% |-|
 Density:                                 1802.642     0.013   0.0% |
  Atomic density matrices:                   4.625     4.625   0.0% |
  Mix:                                     712.867   712.867   2.5% ||
  Multipole moments:                         0.262     0.262   0.0% |
  Pseudo density:                         1084.875  1084.865   3.9% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              906.917     4.832   0.0% |
  Atomic:                                  150.676   116.367   0.4% |
   XC Correction:                           34.309    34.309   0.1% |
  Calculate atomic Hamiltonians:           563.236   563.236   2.0% ||
  Communicate:                               1.615     1.615   0.0% |
  Poisson:                                   2.218     2.218   0.0% |
  XC 3D grid:                              184.341   184.341   0.7% |
 Orthonormalize:                            86.475     0.005   0.0% |
  calc_s_matrix:                            14.801    14.801   0.1% |
  inverse-cholesky:                          2.147     2.147   0.0% |
  projections:                              48.547    48.547   0.2% |
  rotate_psi_s:                             20.976    20.976   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     113.007   113.007   0.4% |
-------------------------------------------------------------------
Total:                                             28057.858 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 19:44:39 2023
