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

User:   lacmarco@node052.cluster
Date:   Mon Mar 27 12:15:05 2023
Arch:   x86_64
Pid:    974
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: 252.28 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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Au    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 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Au    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 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    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 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Au     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 Pd    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 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au     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 Pd     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 Au    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 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:22:27  -235.089591
iter:   2 12:24:59  -218.712654  -1.32  -1.20
iter:   3 12:27:33  -233.896441  -1.26  -1.27
iter:   4 12:30:15  -204.537672  -1.08  -1.25
iter:   5 12:32:59  -194.178606  -0.88  -1.42
iter:   6 12:35:44  -186.591557  -1.90  -1.72
iter:   7 12:38:26  -183.660383  -2.19  -1.80
iter:   8 12:41:08  -182.202413  -2.17  -1.87
iter:   9 12:43:53  -181.754725  -2.27  -1.98
iter:  10 12:46:38  -182.275246  -2.77  -2.12
iter:  11 12:49:23  -181.931873  -3.06  -2.13
iter:  12 12:52:08  -181.560365  -3.08  -2.20
iter:  13 12:54:54  -181.308529  -3.27  -2.28
iter:  14 12:57:39  -181.193416c -3.36  -2.42
iter:  15 13:00:23  -181.109237c -3.76  -2.50
iter:  16 13:03:07  -181.129339c -3.91  -2.58
iter:  17 13:05:51  -181.166386c -3.87  -2.61
iter:  18 13:08:34  -181.038961c -3.87  -2.59
iter:  19 13:11:04  -181.016062c -3.85  -2.81
iter:  20 13:13:49  -181.009357c -4.54  -2.99
iter:  21 13:16:31  -181.005563c -4.91  -3.07
iter:  22 13:19:05  -181.006487c -4.91  -3.12
iter:  23 13:21:48  -181.010653c -4.98  -3.19
iter:  24 13:24:27  -181.003608c -5.02  -3.16
iter:  25 13:27:06  -181.002107c -5.64  -3.41
iter:  26 13:29:40  -181.001690c -5.64  -3.48
iter:  27 13:32:17  -181.001607c -5.84  -3.60
iter:  28 13:34:57  -181.001505c -5.82  -3.67
iter:  29 13:37:37  -181.001335c -6.18  -3.76
iter:  30 13:40:16  -181.001303c -6.38  -3.82
iter:  31 13:42:56  -181.001164c -6.70  -3.91
iter:  32 13:45:36  -181.001061c -6.17  -3.96
iter:  33 13:48:17  -181.001121c -6.69  -4.10c
iter:  34 13:50:55  -181.001038c -6.95  -4.15c
iter:  35 13:53:36  -181.000998c -7.37  -4.23c
iter:  36 13:56:17  -181.000953c -7.36  -4.26c
iter:  37 13:58:54  -181.000867c -7.12  -4.36c
iter:  38 14:01:31  -181.000809c -7.44c -4.51c

Converged after 38 iterations.

Dipole moment: (-32.614386, -0.017816, 0.041946) |e|*Ang

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

Kinetic:       -308.896237
Potential:      +41.548993
External:        +0.000000
XC:             +92.510648
Entropy (-ST):   -3.483960
Local:           -4.422232
--------------------------
Free energy:   -182.742789
Extrapolated:  -181.000809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51697    1.47739
  0   470     -0.49822    1.40185
  0   471     -0.48501    1.34503
  0   472     -0.47203    1.28662

  1   469     -0.45126    1.18875
  1   470     -0.44254    1.14639
  1   471     -0.41288    0.99912
  1   472     -0.39507    0.91034


Fermi level: -0.41305

No gap

Forces in eV/Ang:
  0 Pd   -0.07055   -0.23223   -0.19953
  1 Au    0.22204   -0.10128   -0.83006
  2 Pd    0.07696   -0.04949   -0.07374
  3 Pd    0.16569    0.01237    0.09458
  4 Pd    0.08941   -0.03656   -0.06963
  5 Pd    0.17783    0.01297    0.05949
  6 Pd    0.29284    0.14442    0.03500
  7 Au    0.36880   -0.25640    0.03486
  8 Pd    0.12274    0.05221    0.10512
  9 Au    0.22313    0.10183    0.35626
 10 Pd   -0.01294    0.08301   -0.03480
 11 Pd   -0.24432    0.02829    0.00456
 12 Au   -0.23184    0.08451    0.43318
 13 Pd   -0.03445   -0.13962   -0.19024
 14 Pd   -0.04020   -0.17400   -0.12650
 15 Pd    0.23700    0.13986    0.05030
 16 Pd   -0.01137   -0.03575    0.09829
 17 Pd   -0.01027   -0.00447    0.13757
 18 Pd   -0.14405   -0.01758    0.08864
 19 Pd    0.06244   -0.13322    0.05853
 20 Pd   -0.02890   -0.01101    0.06569
 21 Pd   -0.08358   -0.34612   -0.15891
 22 Pd    0.01446    0.07903   -0.07937
 23 Pd    0.10528   -0.19701   -0.00145
 24 Au    0.03184   -0.14838    0.21800
 25 Pd   -0.11074    0.08603   -0.15746
 26 Pd   -0.01084    0.02152   -0.08940
 27 Pd   -0.15216    0.20519    0.02402
 28 Pd   -0.06584    0.10363   -0.03848
 29 Pd    0.09484    0.03956    0.01541
 30 Pd    0.05521    0.03439   -0.06852
 31 Pd    0.07784    0.13218    0.11875
 32 Pd   -0.02382    0.01205    0.09309
 33 Pd   -0.07471   -0.04147   -0.00672
 34 Pd   -0.28992   -0.06582   -0.21648
 35 Au   -0.04998    0.26429    0.26522
 36 Au   -0.39348   -0.22528   -0.01993
 37 Pd   -0.36530    0.08081   -0.14313
 38 Pd   -0.14127    0.08425   -0.09185
 39 Pd   -0.10771    0.03281    0.09395
 40 Au    0.01362   -0.00825    0.00023
 41 Pd    0.00793   -0.00577    0.39327
 42 Pd    0.11750    0.05354    0.08127
 43 Pd   -0.11216   -0.17888   -0.06659
 44 Pd    0.03437    0.03651   -0.08687
 45 Pd    0.18430   -0.06282    0.08848
 46 Pd    0.02144   -0.20358    0.04075
 47 Pd   -0.23038   -0.11229    0.07858
 48 Au   -0.09996    0.17245   -0.42843
 49 Au   -0.00030    0.12914   -0.66222
 50 Pd    0.21928    0.12170    0.08526
 51 Pd   -0.00860   -0.15822   -0.09477
 52 Pd    0.19928    0.21342    0.21714
 53 Pd    0.02719    0.04651    0.10935
 54 Pd   -0.19647    0.17617    0.20171
 55 Pd   -0.06341   -0.04208   -0.24858
 56 Au   -0.04624    0.18369   -0.21929
 57 Pd    0.07043   -0.20484   -0.31342
 58 Pd    0.04175    0.03192   -0.07767
 59 Pd   -0.02918    0.11707    0.03202
 60 Au    0.24155   -0.08743    0.30385
 61 Pd    0.06668    0.32550    0.09003
 62 Au   -0.18996   -0.16601    0.62869

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.695217   -0.023223    9.980047    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.143240    2.447244    9.916994    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547497   -0.004949    9.992626    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.975134    2.458609   10.009458    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.386270    3.272840   12.309870    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976348    0.820421   12.322782    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.569084    3.290938   12.320332    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.157917    0.793484   12.320319    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.552075    1.643469   14.644177    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.980878    4.105803   14.669291    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376035    1.646549   14.630185    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.771662    4.098449   14.634121    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.191675    4.923195   16.993816    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792649    2.443410   16.931474    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.954545    2.439972   16.937848    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.563501    4.928730   10.005030    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.957428    7.368541   10.009829    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.376302    4.914298   10.013757    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.781689    7.370358   10.008864    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.221102    8.177918   12.322686    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.793204    5.732767   12.323402    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.368972    8.156628   12.300941    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.960011    5.741771   12.308896    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.387857    6.533291   14.633520    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.799278    8.995526   14.655465    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.203784    6.561595   14.617919    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.632538    9.012516   14.624725    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.362113    0.020519   16.952900    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.627039    7.382479   16.946650    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.549285    0.003956   16.952038    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.801615    7.375555   16.943646    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.385113    0.013218   10.011875    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.793712    2.458577   10.009309    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.857271   -0.004147    9.999328    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.254515    2.450790    9.978352    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.697274    3.302925   12.343355    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.244159    0.796596   12.314840    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.178328    3.284577   12.302519    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.781967    0.827549   12.307648    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.204088    1.641529   14.643060    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.634984    4.094795   14.633689    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.703065    1.637671   14.672992    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.132786    4.100974   14.641792    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.528585    4.896857   16.943839    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.124473    2.461023   16.941811    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.720701    4.908462   16.959346    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.285651    2.437014   16.954573    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.191821    4.903515   10.007858    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.623627    7.389361    9.957157    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.702242    4.927658    9.933778    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.142965    7.384286   10.008526    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.538941    8.175418   12.307355    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.140964    5.755210   12.338547    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.055106    8.195891   12.327768    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.613975    5.751485   12.337003    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.046046    6.548784   14.608807    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.466527    9.028733   14.611736    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.546843    6.532508   14.602324    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.962740    9.013556   14.625898    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.699354    0.011707   16.953700    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.982720    7.363373   16.980883    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.871411    0.032550   16.959501    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.102040    7.355515   17.013367    ( 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 14:05:26  -188.600821  -1.50
iter:   2 14:08:09  -186.080590  -1.80  -1.91
iter:   3 14:10:53  -189.085538  -2.09  -2.02
iter:   4 14:13:36  -182.004500  -2.62  -1.88
iter:   5 14:16:20  -181.574295  -3.13  -2.39
iter:   6 14:19:04  -181.390780  -3.29  -2.55
iter:   7 14:21:48  -181.331217c -3.38  -2.72
iter:   8 14:24:32  -181.317271c -3.84  -2.86
iter:   9 14:27:16  -181.310600c -4.30  -2.97
iter:  10 14:30:01  -181.310818c -4.79  -3.06
iter:  11 14:32:47  -181.311291c -4.73  -3.08
iter:  12 14:35:32  -181.303255c -4.83  -3.11
iter:  13 14:38:17  -181.301455c -5.00  -3.25
iter:  14 14:41:00  -181.301125c -5.40  -3.38
iter:  15 14:43:43  -181.300845c -5.59  -3.43
iter:  16 14:46:26  -181.301376c -5.47  -3.48
iter:  17 14:49:07  -181.301203c -5.64  -3.47
iter:  18 14:51:51  -181.299724c -5.88  -3.53
iter:  19 14:54:35  -181.299578c -6.08  -3.69
iter:  20 14:57:20  -181.299418c -6.01  -3.76
iter:  21 15:00:05  -181.299456c -6.18  -3.82
iter:  22 15:02:50  -181.299362c -6.13  -3.88
iter:  23 15:05:36  -181.299575c -6.48  -3.92
iter:  24 15:08:23  -181.299351c -6.73  -3.93
iter:  25 15:11:09  -181.299397c -6.94  -4.05c
iter:  26 15:13:52  -181.299400c -6.89  -4.10c
iter:  27 15:16:36  -181.299496c -7.05  -4.15c
iter:  28 15:19:21  -181.299469c -7.18  -4.20c
iter:  29 15:22:06  -181.299610c -7.23  -4.25c
iter:  30 15:24:51  -181.299514c -7.31  -4.20c
iter:  31 15:27:38  -181.299545c -7.55c -4.32c

Converged after 31 iterations.

Dipole moment: (-34.715802, -3.452064, 0.045562) |e|*Ang

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

Kinetic:       -319.944705
Potential:      +50.560321
External:        +0.000000
XC:             +94.223969
Entropy (-ST):   -3.493912
Local:           -4.392175
--------------------------
Free energy:   -183.046502
Extrapolated:  -181.299545

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51982    1.46849
  0   470     -0.50142    1.39366
  0   471     -0.49081    1.34789
  0   472     -0.47680    1.28492

  1   469     -0.46261    1.21847
  1   470     -0.44338    1.12525
  1   471     -0.42340    1.02600
  1   472     -0.40251    0.92173


Fermi level: -0.41820

No gap

Forces in eV/Ang:
  0 Pd   -0.02603   -0.04286   -0.03922
  1 Au   -0.02042   -0.00625   -0.26275
  2 Pd    0.04682   -0.01671   -0.05209
  3 Pd    0.08628    0.00199    0.05362
  4 Pd   -0.02893    0.04179    0.03862
  5 Pd    0.08743    0.00495    0.02957
  6 Pd    0.05180    0.03014   -0.02726
  7 Au   -0.08192    0.08255   -0.06496
  8 Pd    0.04129    0.03290   -0.01373
  9 Au    0.10832    0.03601    0.16096
 10 Pd   -0.02080    0.05003   -0.06245
 11 Pd    0.03289    0.02925    0.08164
 12 Au   -0.06766   -0.00417    0.14335
 13 Pd   -0.02819   -0.01924   -0.09429
 14 Pd   -0.02398   -0.09151   -0.00320
 15 Pd    0.05946    0.03910    0.03773
 16 Pd   -0.01274   -0.01038   -0.03067
 17 Pd   -0.00075    0.00081    0.09111
 18 Pd   -0.04449   -0.03010    0.04046
 19 Pd    0.05677   -0.06844   -0.05445
 20 Pd   -0.05125   -0.02542    0.03180
 21 Pd    0.00609   -0.07676    0.00499
 22 Pd    0.08185   -0.06530    0.01936
 23 Pd    0.00607   -0.02846    0.05496
 24 Au   -0.05390    0.00323    0.01854
 25 Pd   -0.03592   -0.08636    0.06055
 26 Pd    0.00508    0.02800   -0.02299
 27 Pd   -0.02131    0.03763   -0.03131
 28 Pd   -0.02587    0.02348   -0.08998
 29 Pd    0.03159    0.02255    0.03486
 30 Pd    0.04664    0.02016    0.01215
 31 Pd    0.03811    0.04131    0.05167
 32 Pd   -0.03442   -0.01685   -0.03342
 33 Pd   -0.05506   -0.03083   -0.06623
 34 Pd   -0.01598   -0.02085   -0.02601
 35 Au    0.09720   -0.08074   -0.25600
 36 Au    0.09652    0.06313   -0.01773
 37 Pd   -0.08119    0.02569    0.00024
 38 Pd   -0.08430    0.04055   -0.04741
 39 Pd   -0.03570    0.09047   -0.03087
 40 Au   -0.18758    0.02473    0.21739
 41 Pd    0.03773   -0.04507    0.00119
 42 Pd    0.09652   -0.00773    0.01155
 43 Pd   -0.04057   -0.03868    0.00267
 44 Pd    0.03320   -0.00007    0.01214
 45 Pd   -0.02549   -0.05481    0.02506
 46 Pd   -0.02136    0.01938    0.07173
 47 Pd   -0.06697    0.01229    0.05514
 48 Au    0.00302    0.02349   -0.19482
 49 Au    0.01447    0.01204   -0.20707
 50 Pd    0.04087    0.05008    0.04595
 51 Pd   -0.02422   -0.04325   -0.01906
 52 Pd   -0.03655    0.00164   -0.09597
 53 Pd   -0.04174   -0.00824   -0.10272
 54 Pd   -0.02522    0.07184   -0.17131
 55 Pd    0.03705    0.04625    0.04604
 56 Au    0.04898   -0.07998    0.16121
 57 Pd    0.04127    0.07285    0.10928
 58 Pd    0.00601   -0.10110    0.03435
 59 Pd    0.00105    0.01866    0.08367
 60 Au   -0.02382   -0.03740    0.05625
 61 Pd   -0.01774    0.00374    0.01430
 62 Au    0.01672    0.04915    0.16684

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691047   -0.032064    9.972177    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.144689    2.444808    9.872896    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.554147   -0.007698    9.985430    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.987795    2.459046   10.017184    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.384492    3.276985   12.313090    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.989348    0.821206   12.327167    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.579976    3.296833   12.317818    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.154848    0.798538   12.313501    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.558874    1.648110   14.644400    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.997031    4.111644   14.693715    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373443    1.653668   14.622469    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.771255    4.102267   14.643512    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.180012    4.924158   17.017540    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788847    2.438840   16.917480    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.951126    2.426572   16.935330    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.574317    4.935570   10.010190    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.955781    7.366748   10.008004    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.376041    4.914314   10.026492    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.774163    7.366625   10.014987    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.228641    8.167844   12.317471    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.786866    5.729680   12.328147    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.368245    8.141982   12.298806    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.969594    5.735667   12.309754    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.390341    6.526692   14.639764    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.793671    8.993370   14.661290    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.197801    6.553208   14.622146    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.632934    9.016076   14.620582    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.357093    0.028303   16.949737    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.622968    7.386921   16.935732    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.554503    0.007201   16.956277    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.807874    7.378440   16.943866    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.390785    0.020180   10.019790    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789380    2.456860   10.007081    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.849720   -0.008369    9.991660    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.247759    2.447291    9.971701    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.707512    3.298213   12.318666    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.248473    0.799963   12.312478    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.162850    3.288882   12.300110    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.769946    0.833608   12.300676    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.198183    1.652407   14.641137    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.613819    4.097475   14.658491    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.707504    1.632432   14.679820    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.145796    4.101003   14.644493    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.522048    4.889400   16.943010    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.128845    2.461637   16.941717    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.720930    4.901140   16.963710    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283579    2.435760   16.963449    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.180261    4.903006   10.015486    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.622270    7.394976    9.927642    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.703887    4.931230    9.898887    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.151358    7.392069   10.015219    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.536032    8.167791   12.303568    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.140186    5.759030   12.331294    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.050807    8.195743   12.317911    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.607755    5.762678   12.320894    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.049192    6.553344   14.609829    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.471327    9.022736   14.626393    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.552749    6.537331   14.609455    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.964137    9.002566   14.628494    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.698976    0.015828   16.963790    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.984113    7.357618   16.992470    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.870521    0.038516   16.962665    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.100714    7.358296   17.043098    ( 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 15:31:38  -183.197633  -2.17
iter:   2 15:34:23  -182.222822  -2.37  -2.20
iter:   3 15:37:11  -182.995399  -2.84  -2.40
iter:   4 15:39:59  -181.478919  -3.29  -2.19
iter:   5 15:42:45  -181.392570  -4.10  -2.73
iter:   6 15:45:32  -181.373431c -4.07  -2.99
iter:   7 15:48:17  -181.366277c -4.51  -3.08
iter:   8 15:51:01  -181.362858c -4.55  -3.21
iter:   9 15:53:47  -181.361458c -5.02  -3.32
iter:  10 15:56:33  -181.363490c -5.36  -3.40
iter:  11 15:59:17  -181.360746c -5.47  -3.37
iter:  12 16:02:00  -181.359948c -5.70  -3.50
iter:  13 16:04:46  -181.359558c -5.56  -3.61
iter:  14 16:07:33  -181.359585c -5.97  -3.69
iter:  15 16:10:19  -181.359391c -6.28  -3.77
iter:  16 16:13:06  -181.359700c -6.29  -3.78
iter:  17 16:15:50  -181.359359c -6.15  -3.81
iter:  18 16:18:38  -181.359282c -6.25  -3.89
iter:  19 16:21:26  -181.359174c -6.59  -4.09c
iter:  20 16:24:12  -181.359196c -6.80  -4.19c
iter:  21 16:26:58  -181.359118c -7.09  -4.25c
iter:  22 16:29:44  -181.359186c -7.17  -4.27c
iter:  23 16:32:30  -181.359110c -7.24  -4.32c
iter:  24 16:35:16  -181.359130c -7.30  -4.38c
iter:  25 16:38:01  -181.359130c -7.67c -4.47c

Converged after 25 iterations.

Dipole moment: (-34.684658, -4.166481, 0.046201) |e|*Ang

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

Kinetic:       -324.251957
Potential:      +54.081114
External:        +0.000000
XC:             +95.028519
Entropy (-ST):   -3.492206
Local:           -4.470703
--------------------------
Free energy:   -183.105233
Extrapolated:  -181.359130

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52343    1.46667
  0   470     -0.50454    1.38963
  0   471     -0.49476    1.34738
  0   472     -0.47998    1.28078

  1   469     -0.46919    1.23036
  1   470     -0.44443    1.11034
  1   471     -0.42825    1.02991
  1   472     -0.40768    0.92716


Fermi level: -0.42227

No gap

Forces in eV/Ang:
  0 Pd   -0.00547    0.00447   -0.00018
  1 Au    0.00235    0.00176   -0.12680
  2 Pd    0.00852    0.02280   -0.00583
  3 Pd   -0.00786   -0.00043    0.01324
  4 Pd   -0.03403    0.04557    0.08719
  5 Pd   -0.07742   -0.00591    0.00582
  6 Pd   -0.02162   -0.01562   -0.02308
  7 Au   -0.00566    0.03206   -0.08049
  8 Pd   -0.01389   -0.00310   -0.07758
  9 Au    0.01387    0.03007    0.06753
 10 Pd    0.01841   -0.01578   -0.04747
 11 Pd    0.04698    0.03197    0.08168
 12 Au   -0.03922    0.00131    0.13471
 13 Pd   -0.02608    0.00806   -0.02149
 14 Pd   -0.01369   -0.04382    0.06491
 15 Pd   -0.01329   -0.01896    0.00289
 16 Pd   -0.00331    0.00346   -0.05546
 17 Pd    0.00290   -0.00441    0.00508
 18 Pd    0.00261   -0.01272    0.00102
 19 Pd   -0.01381    0.03658   -0.03822
 20 Pd    0.00049   -0.00553    0.06232
 21 Pd    0.02064    0.04739    0.05245
 22 Pd   -0.00221   -0.04448    0.10373
 23 Pd   -0.00479    0.03625    0.08329
 24 Au    0.01177    0.03672   -0.06916
 25 Pd    0.01198   -0.04012    0.04120
 26 Pd   -0.01110    0.00053   -0.02738
 27 Pd    0.01244   -0.01833   -0.01563
 28 Pd    0.01217   -0.00854   -0.06210
 29 Pd   -0.01432   -0.00511    0.02627
 30 Pd    0.00771    0.02389    0.05290
 31 Pd   -0.00193   -0.01397   -0.03068
 32 Pd   -0.00036    0.00085   -0.07252
 33 Pd   -0.00178    0.00324   -0.03575
 34 Pd    0.02006   -0.00053   -0.00734
 35 Au   -0.01261    0.04089   -0.07801
 36 Au    0.03356    0.01886    0.00579
 37 Pd    0.08029    0.01428    0.04916
 38 Pd    0.06421   -0.03470    0.05357
 39 Pd    0.01465   -0.02369   -0.07602
 40 Au    0.06587    0.01168   -0.06273
 41 Pd   -0.01027    0.03827   -0.08331
 42 Pd   -0.04090   -0.00534   -0.09234
 43 Pd   -0.03020    0.01665    0.06094
 44 Pd    0.00748   -0.02118    0.03758
 45 Pd   -0.04983   -0.00425    0.01663
 46 Pd   -0.01994    0.02642    0.07383
 47 Pd    0.00456    0.02679    0.00575
 48 Au    0.02670   -0.01775   -0.13880
 49 Au    0.00623    0.00100   -0.10348
 50 Pd   -0.03357    0.00171   -0.02363
 51 Pd    0.00331    0.05042    0.05522
 52 Pd   -0.06968   -0.06690   -0.06827
 53 Pd   -0.00989   -0.01671   -0.04759
 54 Pd    0.06687   -0.08292   -0.10613
 55 Pd    0.03067   -0.01296    0.05061
 56 Au    0.02257   -0.03320    0.06200
 57 Pd    0.00038    0.04174    0.11662
 58 Pd   -0.01020   -0.03351    0.02659
 59 Pd   -0.00111   -0.01321    0.07148
 60 Au   -0.03068   -0.01064    0.03501
 61 Pd   -0.00493   -0.04773    0.00792
 62 Au    0.01392    0.02904    0.08726

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688244   -0.036485    9.967761    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.146939    2.443426    9.834008    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.558372   -0.006223    9.981345    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.992910    2.459243   10.022548    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380022    3.284192   12.324988    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.985872    0.820854   12.330033    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.583425    3.298116   12.314103    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.155173    0.803045   12.300791    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.560606    1.649904   14.635321    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.006653    4.118425   14.714274    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374651    1.655046   14.613146    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.775530    4.108022   14.657650    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.168931    4.925231   17.046793    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.783807    2.437162   16.907964    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.947772    2.414568   16.941751    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.578444    4.936783   10.012940    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.954631    7.366245   10.000859    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.376239    4.913736   10.033101    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.770580    7.363407   10.018124    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.230308    8.167602   12.310899    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.784203    5.727673   12.338346    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.370049    8.139957   12.303605    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.973255    5.728073   12.322735    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.391383    6.527411   14.652805    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.793104    8.996234   14.656224    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.196230    6.545291   14.628088    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.631621    9.017706   14.614900    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.355712    0.030378   16.946635    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.622466    7.388265   16.923247    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.555372    0.008103   16.961400    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.811707    7.382835   16.950225    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.393300    0.022025   10.019820    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.787446    2.456353    9.997583    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.845999   -0.009911    9.984012    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.245794    2.445412    9.966764    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.709722    3.303123   12.300508    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.252027    0.802315   12.312139    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.164536    3.292917   12.304480    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.772370    0.832172   12.304087    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.196999    1.653984   14.631323    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.613732    4.099980   14.660522    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.708036    1.635134   14.674448    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.146573    4.100670   14.634394    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.514907    4.887406   16.949978    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.131760    2.459428   16.945899    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.715853    4.897273   16.968114    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.280355    2.437344   16.976610    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.174772    4.905499   10.019764    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.624487    7.396050    9.895574    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.705335    4.933589    9.867685    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.151835    7.396165   10.015444    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.535229    8.170131   12.308449    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.132285    5.753415   12.321080    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.047995    8.193855   12.308602    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.612505    5.757770   12.302234    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.053947    6.553277   14.615110    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.475827    9.017257   14.638777    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.555605    6.543289   14.625146    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.963664    8.994106   14.632424    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.698504    0.016535   16.977088    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.982280    7.353420   17.003432    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.869951    0.036881   16.965494    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.100771    7.362065   17.069966    ( 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 16:41:59  -181.813855  -2.54
iter:   2 16:44:41  -181.550885  -2.95  -2.48
iter:   3 16:47:23  -181.538255c -3.66  -2.78
iter:   4 16:50:06  -181.433330c -4.07  -2.68
iter:   5 16:52:51  -181.404652c -4.57  -2.94
iter:   6 16:55:35  -181.398483c -4.59  -3.20
iter:   7 16:58:19  -181.397112c -4.90  -3.36
iter:   8 17:01:02  -181.396330c -5.26  -3.47
iter:   9 17:03:45  -181.396145c -5.65  -3.54
iter:  10 17:06:27  -181.401271c -5.43  -3.60
iter:  11 17:09:10  -181.395932c -5.53  -3.40
iter:  12 17:11:53  -181.395375c -5.94  -3.74
iter:  13 17:14:38  -181.395323c -6.35  -3.92
iter:  14 17:17:21  -181.395207c -6.66  -3.98
iter:  15 17:20:04  -181.395036c -6.53  -4.03c
iter:  16 17:22:47  -181.395379c -6.50  -4.09c
iter:  17 17:25:30  -181.394938c -6.71  -3.99
iter:  18 17:28:12  -181.394920c -7.01  -4.25c
iter:  19 17:30:54  -181.394937c -7.35  -4.36c
iter:  20 17:33:37  -181.394950c -7.29  -4.41c
iter:  21 17:36:19  -181.394923c -7.45c -4.49c

Converged after 21 iterations.

Dipole moment: (-35.371598, -4.197778, 0.046456) |e|*Ang

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

Kinetic:       -329.970348
Potential:      +58.814671
External:        +0.000000
XC:             +96.005357
Entropy (-ST):   -3.481966
Local:           -4.503620
--------------------------
Free energy:   -183.135906
Extrapolated:  -181.394923

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52618    1.46185
  0   470     -0.50743    1.38502
  0   471     -0.49818    1.34491
  0   472     -0.48284    1.27566

  1   469     -0.47341    1.23153
  1   470     -0.44568    1.09688
  1   471     -0.43120    1.02478
  1   472     -0.41180    0.92788


Fermi level: -0.42625

No gap

Forces in eV/Ang:
  0 Pd    0.00741    0.02576    0.00930
  1 Au   -0.00363    0.00828   -0.03747
  2 Pd   -0.00777    0.01595   -0.01223
  3 Pd   -0.03744   -0.00284   -0.00067
  4 Pd    0.03174   -0.00893    0.04906
  5 Pd   -0.05272   -0.00761   -0.03562
  6 Pd   -0.06097   -0.02482   -0.01172
  7 Au   -0.02217    0.04038   -0.07652
  8 Pd   -0.03358    0.01198   -0.03173
  9 Au   -0.06441   -0.02105    0.04754
 10 Pd    0.01168   -0.03189   -0.00093
 11 Pd    0.06040    0.01076    0.06410
 12 Au    0.01295   -0.00945    0.05592
 13 Pd   -0.00906    0.00148    0.01467
 14 Pd   -0.01136   -0.00432    0.04107
 15 Pd   -0.03719   -0.02891   -0.00789
 16 Pd   -0.00462   -0.00031    0.01292
 17 Pd   -0.00122   -0.00596    0.00142
 18 Pd    0.03003    0.00741   -0.00184
 19 Pd   -0.00512   -0.00074   -0.04056
 20 Pd    0.03989    0.02160    0.05438
 21 Pd   -0.00547    0.05520    0.02804
 22 Pd   -0.06695    0.04435    0.08569
 23 Pd    0.01064    0.07170    0.07993
 24 Au    0.02257    0.03592   -0.01955
 25 Pd    0.04963    0.00837   -0.00108
 26 Pd   -0.00289   -0.02576   -0.02675
 27 Pd    0.01958   -0.03959   -0.00625
 28 Pd    0.02163   -0.02091   -0.01713
 29 Pd   -0.03896   -0.02453   -0.01635
 30 Pd   -0.01503    0.04245    0.04103
 31 Pd   -0.01811   -0.01807   -0.03536
 32 Pd    0.01680    0.01086    0.00240
 33 Pd    0.02744    0.02241    0.00753
 34 Pd    0.02843    0.01408   -0.00528
 35 Au   -0.01067    0.00284   -0.06144
 36 Au    0.02377   -0.00415   -0.01667
 37 Pd    0.06221   -0.01100    0.01095
 38 Pd    0.06114   -0.02629    0.02044
 39 Pd    0.05709   -0.04620   -0.00550
 40 Au    0.08209    0.00202   -0.04282
 41 Pd   -0.02844    0.03602   -0.04221
 42 Pd   -0.03449    0.00259   -0.05346
 43 Pd   -0.04388    0.01687    0.05527
 44 Pd   -0.01956   -0.01804   -0.00976
 45 Pd   -0.04113    0.01554   -0.00523
 46 Pd   -0.02072    0.01377   -0.00397
 47 Pd    0.03612    0.01155   -0.01817
 48 Au    0.00135   -0.01700   -0.05310
 49 Au    0.00326   -0.02436   -0.06179
 50 Pd   -0.03273   -0.02395   -0.03757
 51 Pd    0.01549    0.01228    0.03892
 52 Pd   -0.00862   -0.01118   -0.01534
 53 Pd   -0.00199   -0.02547    0.00775
 54 Pd    0.04971   -0.03016   -0.03764
 55 Pd    0.02379   -0.02143   -0.00234
 56 Au   -0.03434   -0.01456   -0.00898
 57 Pd   -0.05265   -0.02700    0.05303
 58 Pd    0.02323    0.04482    0.04150
 59 Pd   -0.00262   -0.01493   -0.00437
 60 Au   -0.00685    0.01136    0.04272
 61 Pd    0.01312   -0.02280    0.00485
 62 Au   -0.00952   -0.00249    0.04075

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687302   -0.036464    9.965589    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.147648    2.443534    9.803489    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.560369   -0.003986    9.976313    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.992293    2.459002   10.026275    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.382687    3.286484   12.337354    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.979921    0.819789   12.326872    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.578342    3.296356   12.310424    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.151420    0.811775   12.283206    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.557921    1.653448   14.627379    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.004547    4.119216   14.734743    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376207    1.652542   14.607752    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.785856    4.112639   14.674543    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.163945    4.924484   17.071560    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.779705    2.435638   16.903273    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.944038    2.406298   16.949549    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.577091    4.934613   10.014017    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.953133    7.365580    9.999747    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.376066    4.912644   10.038789    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.771882    7.362435   10.020478    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.231961    8.164983   12.301275    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.787621    5.729398   12.351280    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.369703    8.143806   12.308958    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.966960    5.730432   12.340356    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.393963    6.536659   14.670893    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.794924    9.002042   14.652918    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.201545    6.541674   14.631054    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.630800    9.015342   14.607846    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.356864    0.027190   16.943833    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.624499    7.386748   16.913538    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.551191    0.005584   16.961869    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.812387    7.391422   16.958660    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.392910    0.021717   10.016507    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.788191    2.457373    9.993955    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.846886   -0.008172    9.980505    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.247585    2.445956    9.962526    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.711351    3.304332   12.279021    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.257728    0.803279   12.308984    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.170584    3.293816   12.307089    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.779424    0.829213   12.306690    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.203580    1.650304   14.626482    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.620862    4.101828   14.660777    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.705073    1.640218   14.667976    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.144862    4.100956   14.623439    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.504212    4.887349   16.960496    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.130980    2.456105   16.945939    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.708021    4.896403   16.970019    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.275624    2.439597   16.982967    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.175293    4.907965   10.020473    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.625146    7.395314    9.868827    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.706738    4.931739    9.838622    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.149224    7.396004   10.011575    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.536537    8.170955   12.315074    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.127990    5.750672   12.313423    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.045665    8.189375   12.304041    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.620071    5.754202   12.286081    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.059934    6.551142   14.616859    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.473517    9.011740   14.645378    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.550283    6.542550   14.640329    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.967270    8.995047   14.640592    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.697844    0.015598   16.983718    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.981006    7.352171   17.016617    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.871497    0.034428   16.968028    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.099005    7.363679   17.093096    ( 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 17:40:16  -181.871442  -2.56
iter:   2 17:43:00  -182.012428  -2.88  -2.48
iter:   3 17:45:42  -182.063730c -3.17  -2.48
iter:   4 17:48:25  -181.431841  -3.84  -2.38
iter:   5 17:51:08  -181.425607  -4.49  -3.11
iter:   6 17:53:52  -181.420535c -4.74  -3.19
iter:   7 17:56:37  -181.417621c -4.84  -3.30
iter:   8 17:59:22  -181.417224c -5.25  -3.46
iter:   9 18:02:06  -181.416570c -5.67  -3.52
iter:  10 18:04:51  -181.424683c -5.26  -3.60
iter:  11 18:07:37  -181.416019c -5.47  -3.31
iter:  12 18:10:23  -181.415903c -6.07  -3.85
iter:  13 18:13:07  -181.415875c -6.38  -3.93
iter:  14 18:15:51  -181.415826c -6.65  -3.95
iter:  15 18:18:32  -181.415656c -6.65  -4.03c
iter:  16 18:21:37  -181.415878c -6.57  -4.13c
iter:  17 18:24:21  -181.415532c -6.73  -4.04c
iter:  18 18:27:06  -181.415541c -6.87  -4.22c
iter:  19 18:29:51  -181.415518c -7.27  -4.41c
iter:  20 18:32:36  -181.415527c -7.30  -4.47c
iter:  21 18:35:20  -181.415511c -7.62c -4.57c

Converged after 21 iterations.

Dipole moment: (-36.218170, -3.803200, 0.046694) |e|*Ang

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

Kinetic:       -334.244195
Potential:      +62.307653
External:        +0.000000
XC:             +96.773338
Entropy (-ST):   -3.473131
Local:           -4.515742
--------------------------
Free energy:   -183.152076
Extrapolated:  -181.415511

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52873    1.45968
  0   470     -0.50975    1.38166
  0   471     -0.50059    1.34188
  0   472     -0.48538    1.27304

  1   469     -0.47560    1.22724
  1   470     -0.44776    1.09180
  1   471     -0.43351    1.02083
  1   472     -0.41493    0.92803


Fermi level: -0.42935

No gap

Forces in eV/Ang:
  0 Pd    0.01155    0.01817   -0.01450
  1 Au   -0.00064    0.00591   -0.00641
  2 Pd   -0.01042   -0.00091   -0.02925
  3 Pd   -0.02765    0.00507    0.00094
  4 Pd    0.02622   -0.00658    0.02186
  5 Pd    0.00101   -0.00777   -0.03695
  6 Pd   -0.01534    0.00054   -0.00311
  7 Au    0.00755   -0.01298   -0.01205
  8 Pd   -0.02610   -0.00564    0.00139
  9 Au   -0.00778   -0.01289   -0.01111
 10 Pd   -0.00445   -0.01946    0.03022
 11 Pd    0.00093   -0.00386    0.01828
 12 Au    0.03456    0.00659   -0.00949
 13 Pd    0.00500   -0.01543    0.03280
 14 Pd   -0.01250   -0.00037    0.01135
 15 Pd   -0.02314   -0.01750   -0.00146
 16 Pd   -0.00112   -0.00732    0.06597
 17 Pd   -0.00880    0.00300    0.05237
 18 Pd    0.01917    0.01051    0.00504
 19 Pd   -0.00892    0.00633   -0.02014
 20 Pd    0.01035    0.01555    0.02467
 21 Pd   -0.00004    0.02390    0.00837
 22 Pd   -0.03411    0.03639    0.04472
 23 Pd   -0.00319    0.01503    0.03970
 24 Au    0.03871    0.03069   -0.02965
 25 Pd    0.05059    0.04206   -0.00618
 26 Pd   -0.00858   -0.01481   -0.01931
 27 Pd    0.00135   -0.03454   -0.00238
 28 Pd    0.00751   -0.01978    0.01823
 29 Pd   -0.01754   -0.01576   -0.04064
 30 Pd   -0.00253    0.01994    0.02184
 31 Pd   -0.00903   -0.01531   -0.01283
 32 Pd    0.01298    0.00988    0.05557
 33 Pd    0.02152    0.01202    0.03216
 34 Pd    0.01573    0.01364   -0.02879
 35 Au   -0.01794    0.01597   -0.01556
 36 Au   -0.00924   -0.02169   -0.01365
 37 Pd    0.02743   -0.01127   -0.00060
 38 Pd    0.01510   -0.02660   -0.01506
 39 Pd    0.03331   -0.03711    0.03751
 40 Au    0.04817   -0.00105   -0.04708
 41 Pd   -0.00310    0.02022   -0.01219
 42 Pd   -0.02770   -0.00295   -0.00289
 43 Pd   -0.05236    0.00805    0.04261
 44 Pd   -0.03709   -0.00318   -0.04283
 45 Pd   -0.01448    0.01705   -0.00888
 46 Pd   -0.00995   -0.00325   -0.03988
 47 Pd    0.03094   -0.00163   -0.02146
 48 Au    0.00162   -0.00984    0.00889
 49 Au   -0.00035   -0.01154   -0.02943
 50 Pd   -0.01783   -0.01968   -0.02218
 51 Pd   -0.00125   -0.00115    0.01747
 52 Pd    0.02033    0.02190    0.00273
 53 Pd    0.01090   -0.00489    0.00394
 54 Pd    0.02952    0.00368    0.01353
 55 Pd    0.00476   -0.01843   -0.03208
 56 Au   -0.01385    0.00279   -0.03653
 57 Pd   -0.03986   -0.02573    0.02554
 58 Pd   -0.00058    0.04812    0.02821
 59 Pd   -0.00556    0.00768   -0.03608
 60 Au   -0.01463    0.01393    0.04082
 61 Pd    0.00713   -0.00659    0.00454
 62 Au   -0.00973   -0.01491   -0.00081

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688210   -0.034513    9.962605    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.147556    2.444287    9.789986    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.560169   -0.003419    9.970451    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.989396    2.459650   10.028173    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385906    3.287422   12.345112    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978477    0.818459   12.321646    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.575438    3.296159   12.308429    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.150533    0.813561   12.275349    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.554085    1.653870   14.624255    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.004644    4.118648   14.741192    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376022    1.649710   14.608982    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789525    4.114101   14.683315    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.165890    4.925188   17.080169    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.778629    2.433081   16.905032    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.940954    2.402419   16.953925    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.574221    4.931944   10.014597    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.952420    7.364365   10.007064    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.374879    4.912730   10.048401    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.774227    7.363031   10.022237    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.231621    8.164985   12.295024    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.789168    5.731477   12.359062    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.370032    8.147702   12.312250    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.961897    5.734318   12.352446    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.394141    6.541043   14.682521    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.800097    9.008155   14.647247    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.209321    6.544761   14.632333    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.629326    9.013163   14.602846    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.357229    0.021997   16.942215    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.625853    7.383899   16.911564    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.548032    0.003082   16.957390    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.812926    7.396753   16.964591    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.392060    0.019883   10.014154    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789672    2.458746    9.998961    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.849259   -0.006488    9.982591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.250204    2.447638    9.957179    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.710289    3.306515   12.267509    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.259492    0.801642   12.306294    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.175970    3.293085   12.308428    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.783111    0.824873   12.305575    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.209370    1.645181   14.628748    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.627798    4.102619   14.656115    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.704267    1.644210   14.663506    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.141256    4.100448   14.619099    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.493649    4.888190   16.969725    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.126352    2.454554   16.940958    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.703130    4.897733   16.969876    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.272591    2.440331   16.981228    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.178782    4.908903   10.018546    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.625993    7.393840    9.858973    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.707301    4.929952    9.823480    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.146196    7.393993   10.007878    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.536423    8.171287   12.319648    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.128128    5.751904   12.309705    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.045914    8.187305   12.301449    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.626586    5.753378   12.280272    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.062928    6.548510   14.614333    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.472107    9.009318   14.645001    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.544222    6.540496   14.650564    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.967931    8.999921   14.647141    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.696931    0.016445   16.982660    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.977967    7.353095   17.026515    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.872521    0.032267   16.969556    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.097695    7.363118   17.102013    ( 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 18:39:12  -181.681014  -2.90
iter:   2 18:41:53  -182.088652  -3.07  -2.61
iter:   3 18:44:33  -181.762625c -3.31  -2.42
iter:   4 18:47:10  -181.431497  -4.11  -2.53
iter:   5 18:49:47  -181.428106c -4.82  -3.25
iter:   6 18:52:24  -181.425807c -5.03  -3.34
iter:   7 18:54:56  -181.424238c -5.19  -3.44
iter:   8 18:57:42  -181.423995c -5.44  -3.60
iter:   9 19:00:26  -181.423735c -5.98  -3.71
iter:  10 19:03:10  -181.424764c -5.86  -3.76
iter:  11 19:05:53  -181.423329c -5.87  -3.70
iter:  12 19:08:35  -181.423429c -6.41  -4.03c
iter:  13 19:11:16  -181.423383c -6.71  -4.10c
iter:  14 19:13:59  -181.423336c -6.83  -4.12c
iter:  15 19:16:43  -181.423272c -6.85  -4.26c
iter:  16 19:19:24  -181.423385c -6.99  -4.37c
iter:  17 19:22:06  -181.423216c -7.20  -4.26c
iter:  18 19:24:47  -181.423242c -7.41c -4.58c

Converged after 18 iterations.

Dipole moment: (-36.825383, -3.415581, 0.047419) |e|*Ang

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

Kinetic:       -335.935329
Potential:      +63.702513
External:        +0.000000
XC:             +97.057227
Entropy (-ST):   -3.470374
Local:           -4.512466
--------------------------
Free energy:   -183.158429
Extrapolated:  -181.423242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.53019    1.45999
  0   470     -0.51101    1.38113
  0   471     -0.50208    1.34236
  0   472     -0.48648    1.27176

  1   469     -0.47675    1.22612
  1   470     -0.44911    1.09165
  1   471     -0.43442    1.01844
  1   472     -0.41605    0.92675


Fermi level: -0.43073

No gap

Forces in eV/Ang:
  0 Pd    0.00703    0.00046   -0.02320
  1 Au    0.00472    0.00013    0.01198
  2 Pd   -0.00524   -0.00678   -0.02841
  3 Pd   -0.00295    0.01051    0.00038
  4 Pd    0.01080   -0.01275    0.00650
  5 Pd    0.02403    0.00517   -0.01305
  6 Pd    0.00924    0.00580    0.00974
  7 Au    0.01669   -0.00112   -0.00338
  8 Pd    0.01392    0.00957   -0.00054
  9 Au   -0.01526   -0.00765   -0.00684
 10 Pd   -0.00749   -0.01198    0.02393
 11 Pd    0.00251   -0.00739   -0.00870
 12 Au    0.02757    0.00335   -0.04615
 13 Pd    0.00780   -0.01568    0.02970
 14 Pd   -0.01694   -0.00100   -0.00919
 15 Pd   -0.00131    0.00087    0.00265
 16 Pd    0.00219   -0.00987    0.06744
 17 Pd   -0.00560    0.00828    0.06077
 18 Pd   -0.00013   -0.00257    0.00655
 19 Pd    0.00663   -0.00245   -0.01261
 20 Pd    0.00544    0.00625    0.00994
 21 Pd   -0.00192   -0.00935    0.00854
 22 Pd   -0.00090    0.01578    0.01610
 23 Pd    0.00148    0.00761    0.01388
 24 Au   -0.00635   -0.02060   -0.00576
 25 Pd    0.00673    0.02626   -0.01027
 26 Pd    0.01874    0.00208   -0.01348
 27 Pd   -0.01143   -0.02119   -0.00150
 28 Pd    0.00434   -0.00498    0.02986
 29 Pd    0.00391   -0.00016   -0.02989
 30 Pd   -0.00362    0.00685   -0.01429
 31 Pd    0.00100   -0.00431   -0.00661
 32 Pd   -0.00227    0.00982    0.05788
 33 Pd    0.00668   -0.00715    0.02184
 34 Pd   -0.00028    0.00470   -0.03029
 35 Au    0.00743    0.00118   -0.00436
 36 Au   -0.00966   -0.00690   -0.00112
 37 Pd   -0.00927   -0.00560    0.00543
 38 Pd   -0.01712   -0.00103   -0.00354
 39 Pd   -0.01179    0.00149    0.02118
 40 Au   -0.01897   -0.00182   -0.02688
 41 Pd    0.00759   -0.00131   -0.02244
 42 Pd    0.01306   -0.00033    0.00861
 43 Pd   -0.02862   -0.01245    0.00805
 44 Pd   -0.02693    0.00627   -0.03137
 45 Pd   -0.00335    0.00974   -0.00620
 46 Pd   -0.00396   -0.00017   -0.03908
 47 Pd    0.00588   -0.00212   -0.00367
 48 Au   -0.00048   -0.00440    0.03522
 49 Au    0.00141    0.00352   -0.00837
 50 Pd    0.00505   -0.00860   -0.00739
 51 Pd   -0.00235   -0.01152    0.00575
 52 Pd    0.02673    0.01628    0.00700
 53 Pd    0.00515    0.00807   -0.00494
 54 Pd   -0.00629    0.02640    0.01660
 55 Pd   -0.00296    0.00601   -0.02661
 56 Au   -0.01017    0.00862   -0.02362
 57 Pd   -0.00219   -0.01293    0.01102
 58 Pd    0.00452    0.00189    0.00309
 59 Pd    0.00186    0.00670   -0.04018
 60 Au   -0.00760    0.01018    0.02338
 61 Pd   -0.01133   -0.00514    0.01318
 62 Au   -0.01505   -0.00635   -0.01783

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689538   -0.033358    9.959130    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.147918    2.444708    9.788534    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.559227   -0.003828    9.965239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.987547    2.461168   10.028578    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388087    3.286230   12.348888    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.980037    0.818653   12.318206    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.574942    3.296405   12.308964    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.152097    0.814356   12.272028    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.554312    1.655089   14.622589    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.001983    4.117383   14.741826    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375228    1.646886   14.612361    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.791620    4.113682   14.685203    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.170313    4.925709   17.076735    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.779260    2.430598   16.909820    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.937862    2.401361   16.954714    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.572543    4.930780   10.014930    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.952514    7.362829   10.017577    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.373839    4.913787   10.058664    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.775312    7.362919   10.023365    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.232034    8.165269   12.291290    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.790633    5.733008   12.362994    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.370084    8.148758   12.314924    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.959841    5.737427   12.359009    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.394233    6.544088   14.688310    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.801028    9.007780   14.644021    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.212921    6.548968   14.631660    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.631250    9.012618   14.599574    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.356249    0.017133   16.941491    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.627112    7.382109   16.914726    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.547199    0.002112   16.952213    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.812410    7.399365   16.964973    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.391665    0.018358   10.012008    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789986    2.460489   10.007439    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.851140   -0.006697    9.986022    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.251563    2.448920    9.951993    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.710617    3.307461   12.263317    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.259268    0.800490   12.305434    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.177739    3.292027   12.310053    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.782981    0.822954   12.305454    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.210027    1.643295   14.631616    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.628541    4.102632   14.650119    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.704747    1.645689   14.658125    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.141109    4.100184   14.618066    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.486811    4.887319   16.974079    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121366    2.454680   16.935735    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.700670    4.899642   16.968935    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.271041    2.440941   16.975856    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.181185    4.909216   10.017233    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.626472    7.392386    9.860753    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.707656    4.929621    9.818610    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.145259    7.391931   10.005339    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.536235    8.170578   12.322368    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.131012    5.753629   12.309049    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.046669    8.187532   12.299932    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.628564    5.755507   12.280181    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.063655    6.548301   14.610654    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.470337    9.009471   14.642016    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.541814    6.538463   14.655957    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.968643    9.001750   14.649737    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.696928    0.017224   16.977302    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.975639    7.354871   17.032213    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.871321    0.030167   16.971617    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.095621    7.362383   17.101671    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:28:45  -181.517257  -3.32
iter:   2 19:31:28  -182.453204  -3.23  -2.83
iter:   3 19:34:08  -181.442447  -3.58  -2.31
iter:   4 19:36:46  -181.428665  -4.69  -3.20
iter:   5 19:39:28  -181.428229c -5.26  -3.53
iter:   6 19:42:11  -181.427716c -5.61  -3.61
iter:   7 19:44:51  -181.427535c -5.65  -3.71
iter:   8 19:47:36  -181.427405c -5.90  -3.88
iter:   9 19:50:21  -181.427575c -6.20  -4.00c
iter:  10 19:53:04  -181.427354c -6.38  -4.05c
iter:  11 19:55:46  -181.427300c -6.51  -4.10c
iter:  12 19:58:28  -181.427257c -6.64  -4.25c
iter:  13 20:01:09  -181.427232c -7.07  -4.37c
iter:  14 20:03:44  -181.427199c -7.30  -4.46c
iter:  15 20:06:05  -181.427247c -7.37  -4.56c
iter:  16 20:08:42  -181.427165c -7.41c -4.51c

Converged after 16 iterations.

Dipole moment: (-36.632843, -2.980880, 0.046103) |e|*Ang

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

Kinetic:       -335.165598
Potential:      +63.033792
External:        +0.000000
XC:             +96.953843
Entropy (-ST):   -3.470772
Local:           -4.513816
--------------------------
Free energy:   -183.162551
Extrapolated:  -181.427165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52998    1.46105
  0   470     -0.51065    1.38164
  0   471     -0.50196    1.34392
  0   472     -0.48586    1.27108

  1   469     -0.47662    1.22777
  1   470     -0.44869    1.09194
  1   471     -0.43404    1.01895
  1   472     -0.41506    0.92420


Fermi level: -0.43025

No gap

Forces in eV/Ang:
  0 Pd    0.00038   -0.00745   -0.00639
  1 Au    0.00353    0.00091    0.01067
  2 Pd    0.00217   -0.00570   -0.01513
  3 Pd    0.01021    0.00629    0.00327
  4 Pd   -0.00770   -0.00518    0.01575
  5 Pd    0.01531    0.00788    0.00008
  6 Pd    0.02211    0.00912    0.00639
  7 Au    0.01281   -0.00802    0.00091
  8 Pd    0.01499   -0.01174   -0.00330
  9 Au    0.01768    0.00786    0.01093
 10 Pd    0.00007    0.01434    0.02481
 11 Pd   -0.02681   -0.00696   -0.00769
 12 Au    0.00429    0.00355   -0.04364
 13 Pd    0.00104   -0.00834    0.01143
 14 Pd   -0.00940   -0.00057   -0.01306
 15 Pd    0.00721    0.00581    0.00661
 16 Pd    0.00366   -0.00250    0.03981
 17 Pd    0.00148    0.00632    0.04416
 18 Pd   -0.00917   -0.00771    0.00647
 19 Pd    0.00526    0.01149    0.00359
 20 Pd    0.00093   -0.00413    0.00902
 21 Pd    0.00653   -0.00710    0.00281
 22 Pd    0.01995   -0.01244    0.01301
 23 Pd   -0.00538   -0.02840    0.00456
 24 Au   -0.00061   -0.00609   -0.00238
 25 Pd   -0.01099    0.00948   -0.00098
 26 Pd    0.00174    0.00598    0.00123
 27 Pd   -0.01312    0.00115   -0.00096
 28 Pd   -0.00821    0.00715    0.01509
 29 Pd    0.00633    0.00503   -0.02412
 30 Pd    0.00057   -0.00901   -0.01694
 31 Pd    0.00568    0.00415   -0.00139
 32 Pd   -0.00523    0.00287    0.03572
 33 Pd   -0.00331   -0.01100    0.01231
 34 Pd   -0.00739   -0.00244   -0.00709
 35 Au    0.00893    0.00196   -0.00632
 36 Au    0.00180    0.00745   -0.00120
 37 Pd   -0.01124    0.00044   -0.00225
 38 Pd   -0.01725    0.00983    0.00696
 39 Pd   -0.02857    0.00777    0.01166
 40 Au   -0.01555    0.00350   -0.00486
 41 Pd    0.00996   -0.01387   -0.02033
 42 Pd    0.00317    0.00657    0.00754
 43 Pd   -0.00007   -0.01489   -0.00626
 44 Pd   -0.01538    0.00283   -0.01530
 45 Pd   -0.00043   -0.00286   -0.01605
 46 Pd    0.00146   -0.00532   -0.03114
 47 Pd   -0.00649   -0.00287    0.01286
 48 Au    0.00036    0.00096    0.02093
 49 Au    0.00186    0.00402    0.00083
 50 Pd    0.01314    0.00248    0.00406
 51 Pd   -0.00656   -0.00406    0.01014
 52 Pd    0.00910    0.00123    0.01252
 53 Pd    0.00738    0.00952   -0.01024
 54 Pd   -0.01223    0.00974    0.01125
 55 Pd   -0.00833    0.00621   -0.00734
 56 Au    0.01659    0.00310    0.00683
 57 Pd    0.01805    0.01039    0.00838
 58 Pd   -0.01487   -0.01584   -0.00416
 59 Pd    0.00156    0.00785   -0.02922
 60 Au   -0.00599    0.00217    0.01305
 61 Pd   -0.01521   -0.00210    0.00435
 62 Au   -0.00597   -0.00166   -0.01975

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    72.617    72.616   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    331.313   331.313   1.2% |
Hamiltonian:                                37.722     0.188   0.0% |
 Atomic:                                     3.612     1.880   0.0% |
  XC Correction:                             1.732     1.732   0.0% |
 Calculate atomic Hamiltonians:             25.902    25.902   0.1% |
 Communicate:                                0.017     0.017   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.095     0.095   0.0% |
 XC 3D grid:                                 7.907     7.907   0.0% |
LCAO initialization:                       264.142     0.409   0.0% |
 LCAO eigensolver:                          10.632     0.003   0.0% |
  Calculate projections:                     0.163     0.163   0.0% |
  DenseAtomicCorrection:                     0.122     0.122   0.0% |
  Distribute overlap matrix:                 0.029     0.029   0.0% |
  Orbital Layouts:                           1.517     1.517   0.0% |
  Potential matrix:                          8.685     8.685   0.0% |
  Sum over cells:                            0.112     0.112   0.0% |
 LCAO to grid:                             250.691   250.691   0.9% |
 Set positions (LCAO WFS):                   2.410     0.559   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.391     1.391   0.0% |
  ST tci:                                    0.373     0.373   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                0.735     0.735   0.0% |
Redistribute:                                0.106     0.106   0.0% |
SCF-cycle:                               27655.345   559.475   2.0% ||
 Davidson:                               24333.503  4592.607  16.1% |-----|
  Apply H:                                1962.272  1921.643   6.8% |--|
   HMM T:                                   40.629    40.629   0.1% |
  Subspace diag:                          3725.360     0.058   0.0% |
   calc_h_matrix:                         2622.485   720.913   2.5% ||
    Apply H:                              1901.572  1859.946   6.5% |--|
     HMM T:                                 41.626    41.626   0.1% |
   diagonalize:                             74.386    74.386   0.3% |
   rotate_psi:                            1028.431  1028.431   3.6% ||
  calc. matrices:                         8398.170  4401.071  15.5% |-----|
   Apply H:                               3997.099  3916.279  13.8% |-----|
    HMM T:                                  80.821    80.821   0.3% |
  diagonalize:                            3642.116  3642.116  12.8% |----|
  rotate_psi:                             2012.979  2012.979   7.1% |--|
 Density:                                 1803.696     0.013   0.0% |
  Atomic density matrices:                   4.290     4.290   0.0% |
  Mix:                                     737.336   737.336   2.6% ||
  Multipole moments:                         0.228     0.228   0.0% |
  Pseudo density:                         1061.831  1061.820   3.7% ||
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              872.113     4.435   0.0% |
  Atomic:                                   96.306    56.603   0.2% |
   XC Correction:                           39.703    39.703   0.1% |
  Calculate atomic Hamiltonians:           582.211   582.211   2.0% ||
  Communicate:                               0.224     0.224   0.0% |
  Poisson:                                   2.152     2.152   0.0% |
  XC 3D grid:                              186.785   186.785   0.7% |
 Orthonormalize:                            86.558     0.005   0.0% |
  calc_s_matrix:                            15.704    15.704   0.1% |
  inverse-cholesky:                          1.542     1.542   0.0% |
  projections:                              47.224    47.224   0.2% |
  rotate_psi_s:                             22.084    22.084   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     101.255   101.255   0.4% |
-------------------------------------------------------------------
Total:                                             28463.236 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 20:09:28 2023
