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

User:   lacmarco@node062.cluster
Date:   Mon Mar 27 13:33:21 2023
Arch:   x86_64
Pid:    85270
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -14094373.452967

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.98 MiB
  Calculator: 1152.42 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:40:38  -241.084346
iter:   2 13:43:12  -223.367939  -1.29  -1.20
iter:   3 13:45:45  -216.244013  -1.40  -1.27
iter:   4 13:48:19  -237.627125  -0.84  -1.32
iter:   5 13:50:56  -201.871440  -0.95  -1.36
iter:   6 13:53:26  -191.832132  -1.84  -1.75
iter:   7 13:55:56  -188.313785  -2.18  -1.81
iter:   8 13:58:28  -187.231465  -2.28  -1.87
iter:   9 14:00:42  -186.674225  -2.26  -1.98
iter:  10 14:03:06  -186.566943  -2.80  -2.08
iter:  11 14:05:29  -186.207555c -3.22  -2.14
iter:  12 14:08:01  -185.918014  -3.06  -2.21
iter:  13 14:10:35  -185.806987c -3.02  -2.36
iter:  14 14:13:09  -185.711364c -3.49  -2.51
iter:  15 14:15:45  -185.701170c -3.90  -2.65
iter:  16 14:18:22  -185.741208c -3.95  -2.74
iter:  17 14:20:57  -185.662277c -3.96  -2.67
iter:  18 14:23:33  -185.638388c -4.00  -2.89
iter:  19 14:26:08  -185.631678c -4.70  -3.06
iter:  20 14:28:40  -185.629977c -5.10  -3.16
iter:  21 14:31:14  -185.628253c -4.71  -3.22
iter:  22 14:33:47  -185.638081c -4.97  -3.35
iter:  23 14:36:22  -185.627877c -4.95  -3.18
iter:  24 14:39:00  -185.626292c -5.79  -3.46
iter:  25 14:41:37  -185.626655c -6.00  -3.56
iter:  26 14:44:14  -185.626317c -6.08  -3.59
iter:  27 14:46:50  -185.626251c -5.89  -3.67
iter:  28 14:49:23  -185.626606c -5.99  -3.78
iter:  29 14:51:59  -185.626428c -6.36  -3.73
iter:  30 14:54:34  -185.625982c -6.62  -3.83
iter:  31 14:57:09  -185.625939c -6.32  -3.96
iter:  32 14:59:43  -185.625835c -6.64  -4.14c
iter:  33 15:02:18  -185.625754c -6.87  -4.24c
iter:  34 15:04:53  -185.625729c -7.16  -4.36c
iter:  35 15:07:28  -185.625928c -7.06  -4.40c
iter:  36 15:10:04  -185.625665c -7.06  -4.22c
iter:  37 15:12:38  -185.625682c -7.55c -4.61c

Converged after 37 iterations.

Dipole moment: (-28.253324, 1.226016, -0.000578) |e|*Ang

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

Kinetic:       -318.465034
Potential:      +47.554832
External:        +0.000000
XC:             +91.235065
Entropy (-ST):   -3.489913
Local:           -4.205589
--------------------------
Free energy:   -187.370639
Extrapolated:  -185.625682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44231    1.45757
  0   476     -0.42589    1.39028
  0   477     -0.40180    1.28369
  0   478     -0.39533    1.25371

  1   475     -0.37920    1.17684
  1   476     -0.34790    1.02218
  1   477     -0.33218    0.94367
  1   478     -0.31561    0.86164


Fermi level: -0.34346

No gap

Forces in eV/Ang:
  0 Pd   -0.21194   -0.12593    0.08296
  1 Au   -0.11881    0.19444   -0.44685
  2 Au   -0.12271   -0.07170   -0.61873
  3 Pd    0.13962    0.10330   -0.09609
  4 Pd   -0.08651    0.03474    0.19814
  5 Au    0.18950    0.12318    0.23056
  6 Pd    0.00665    0.23825    0.24269
  7 Pd   -0.30775    0.01196    0.20577
  8 Pd   -0.12085    0.15249   -0.08751
  9 Pd   -0.15323    0.09186   -0.35724
 10 Pd   -0.03089    0.14634   -0.35841
 11 Pd    0.08557    0.13019   -0.24824
 12 Pd    0.14871    0.00092   -0.05811
 13 Au    0.42420    0.01891    0.47032
 14 Au   -0.01261    0.36813    0.43508
 15 Au   -0.41203   -0.00861    0.47217
 16 Pd   -0.07519    0.11851    0.07876
 17 Pd   -0.06209    0.10653    0.10271
 18 Au   -0.02245    0.01211   -0.41519
 19 Pd   -0.14109   -0.00213    0.04470
 20 Pd   -0.14233   -0.27224    0.20637
 21 Pd   -0.00448    0.18271    0.18303
 22 Pd   -0.10617   -0.03369   -0.07288
 23 Pd   -0.11026    0.08000    0.18417
 24 Pd   -0.08155   -0.01970   -0.23320
 25 Au   -0.03964    0.00344    0.01172
 26 Pd    0.00900   -0.18332   -0.18248
 27 Pd   -0.16121   -0.02596   -0.26026
 28 Au   -0.13118    0.07145    0.67190
 29 Au   -0.29249   -0.20276    0.47409
 30 Pd   -0.19953    0.04003    0.06436
 31 Pd   -0.05884    0.01160    0.04857
 32 Pd    0.30897    0.08693   -0.07202
 33 Pd    0.00601   -0.13605   -0.05077
 34 Pd   -0.01018   -0.03753    0.12959
 35 Pd   -0.05727   -0.04495   -0.02259
 36 Pd    0.07148    0.05974    0.23805
 37 Pd    0.06653   -0.15221    0.02976
 38 Au    0.01867   -0.01126    0.01538
 39 Pd    0.09545   -0.06769   -0.10801
 40 Pd    0.24325    0.02324   -0.08451
 41 Pd    0.09729    0.02475    0.07857
 42 Pd   -0.08461    0.15112   -0.03767
 43 Pd   -0.03582   -0.00793   -0.12476
 44 Pd   -0.14343    0.01377   -0.06355
 45 Pd   -0.13881    0.04733   -0.11799
 46 Pd    0.00185   -0.23865   -0.08698
 47 Pd    0.12032    0.01288   -0.11726
 48 Pd    0.06430   -0.02803   -0.06348
 49 Au    0.09596   -0.20564   -0.44804
 50 Pd    0.03822    0.02625    0.06063
 51 Pd    0.15165   -0.01000    0.11855
 52 Pd    0.09268   -0.04382   -0.08864
 53 Pd    0.03298   -0.01384    0.08656
 54 Pd    0.15171   -0.13903    0.08188
 55 Pd    0.07989    0.02432    0.21015
 56 Pd   -0.08023   -0.34333   -0.40205
 57 Au    0.20232    0.07032   -0.46336
 58 Pd    0.15615   -0.20665   -0.24597
 59 Pd    0.02925    0.02673   -0.10582
 60 Pd   -0.08816    0.03619   -0.00349
 61 Pd    0.04202    0.07678   -0.04089
 62 Pd    0.35084    0.03548    0.08762
 63 Au    0.31169   -0.32436    0.64118

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.681078   -0.012593   10.008296    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.109155    2.476816    9.955315    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.527530   -0.007170    9.938127    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.972527    2.467702    9.990391    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368679    3.279970   12.336647    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.977515    0.831442   12.339889    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540466    3.300321   12.341102    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.090261    0.820320   12.337409    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527715    1.653497   14.624914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.943242    4.104806   14.597941    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374240    1.652882   14.597824    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.804650    4.108639   14.608841    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.229729    4.914836   16.944687    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.838514    2.459263   16.997529    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.376069    4.951557   16.994006    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.917362    2.456511   16.997715    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.532281    4.926595   10.007876    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.952356    7.382770   10.010271    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.375085    4.915955    9.958481    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.781985    7.371903   10.004470    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.200625    8.164016   12.337469    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795646    5.752139   12.335135    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.366712    8.187871   12.309545    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.947539    5.741868   12.335250    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.369174    6.551022   14.610345    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.792129    9.010708   14.634837    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.215758    6.534660   14.615417    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.617502    9.007768   14.607639    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.364212    0.007145   17.017688    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.604373    7.351840   16.997907    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.519848    0.004003   16.956934    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.790209    7.373276   16.955355    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.408227    0.008693    9.992798    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796694    2.443767    9.994923    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.863725   -0.003753   10.012959    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.277780    2.452877    9.997741    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.709419    3.282470   12.340637    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.290161    0.803903   12.319809    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.216725    3.275370   12.318370    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.805639    0.812355   12.306031    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.239183    1.640572   14.625215    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.643352    4.098095   14.641522    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.693811    1.653360   14.629898    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117455    4.094827   14.621189    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.525457    4.916121   16.944143    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.107155    2.462105   16.938699    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702456    4.890879   16.941800    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.295539    2.458660   16.938772    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.221288    4.911941    9.993652    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.643218    7.351552    9.955196    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.706094    4.917370   10.006063    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.136201    7.371116   10.011855    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549068    8.186858   12.307968    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.124334    5.732484   12.325489    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.067558    8.177338   12.325020    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641612    5.736300   12.337847    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.044364    6.518659   14.593460    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.491383    9.017396   14.587329    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.555416    6.532327   14.609068    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961490    9.013037   14.623083    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.693456    0.003619   16.950149    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.962767    7.379794   16.946409    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.899827    0.003548   16.959259    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.152206    7.339680   17.014616    ( 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 15:16:42  -195.647289  -1.45
iter:   2 15:19:25  -199.103931  -1.60  -1.84
iter:   3 15:22:08  -191.286846  -1.96  -1.80
iter:   4 15:24:50  -187.159062  -2.50  -1.98
iter:   5 15:27:33  -186.247075  -2.99  -2.27
iter:   6 15:30:21  -186.085975  -3.42  -2.50
iter:   7 15:33:09  -186.006859c -3.54  -2.61
iter:   8 15:35:56  -185.972827c -3.69  -2.74
iter:   9 15:38:41  -185.966205c -3.97  -2.89
iter:  10 15:41:29  -185.955539c -4.47  -2.96
iter:  11 15:44:18  -185.949944c -4.90  -3.06
iter:  12 15:47:07  -185.946914c -4.90  -3.13
iter:  13 15:49:55  -185.949324c -4.91  -3.21
iter:  14 15:52:44  -185.946430c -5.12  -3.25
iter:  15 15:55:35  -185.946934c -5.24  -3.36
iter:  16 15:58:27  -185.947175c -5.38  -3.40
iter:  17 16:01:20  -185.944750c -5.69  -3.44
iter:  18 16:04:12  -185.944275c -5.82  -3.63
iter:  19 16:07:05  -185.944445c -5.77  -3.70
iter:  20 16:09:59  -185.944081c -6.10  -3.71
iter:  21 16:12:50  -185.943829c -6.10  -3.81
iter:  22 16:15:47  -185.944544c -6.20  -3.87
iter:  23 16:18:34  -185.943894c -6.28  -3.81
iter:  24 16:21:26  -185.943866c -6.66  -4.01c
iter:  25 16:24:20  -185.943908c -6.84  -4.06c
iter:  26 16:27:14  -185.943909c -6.84  -4.10c
iter:  27 16:30:09  -185.943846c -6.93  -4.14c
iter:  28 16:32:59  -185.944113c -7.04  -4.21c
iter:  29 16:35:54  -185.943957c -7.24  -4.13c
iter:  30 16:38:48  -185.943985c -7.55c -4.31c

Converged after 30 iterations.

Dipole moment: (-28.306528, 1.034749, -0.007485) |e|*Ang

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

Kinetic:       -336.099112
Potential:      +62.503269
External:        +0.000000
XC:             +93.577259
Entropy (-ST):   -3.496073
Local:           -4.177365
--------------------------
Free energy:   -187.692022
Extrapolated:  -185.943985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44725    1.45308
  0   476     -0.42841    1.37516
  0   477     -0.40635    1.27669
  0   478     -0.40105    1.25202

  1   475     -0.38248    1.16325
  1   476     -0.35661    1.03537
  1   477     -0.33637    0.93427
  1   478     -0.32706    0.88812


Fermi level: -0.34953

No gap

Forces in eV/Ang:
  0 Pd   -0.07276   -0.00910    0.05067
  1 Au   -0.00066    0.01284   -0.13165
  2 Au    0.00868    0.00707   -0.12710
  3 Pd    0.00414    0.01248    0.03742
  4 Pd    0.02737    0.16589   -0.11695
  5 Au   -0.17187   -0.08546   -0.28124
  6 Pd   -0.06826    0.00744   -0.10801
  7 Pd    0.01178    0.02980   -0.12806
  8 Pd   -0.05977    0.07177    0.03937
  9 Pd    0.04084   -0.00554    0.14913
 10 Pd    0.08493    0.08984    0.28383
 11 Pd   -0.03254    0.00394    0.11852
 12 Pd    0.02223   -0.03018   -0.07020
 13 Au   -0.00783    0.04185    0.11432
 14 Au   -0.02337   -0.02679    0.10840
 15 Au    0.00689    0.09812    0.13841
 16 Pd   -0.00176    0.06685    0.09275
 17 Pd   -0.02977   -0.00726    0.04355
 18 Au    0.00368    0.01703   -0.11736
 19 Pd   -0.03696   -0.02214    0.04936
 20 Pd    0.00638    0.01773   -0.16842
 21 Pd   -0.07761   -0.01396   -0.11338
 22 Pd   -0.04081   -0.02556   -0.01895
 23 Pd    0.04455    0.03493   -0.14416
 24 Pd   -0.01003   -0.00663   -0.01010
 25 Au   -0.06277   -0.01582    0.07329
 26 Pd    0.00619   -0.04308    0.09100
 27 Pd    0.05671   -0.07733    0.14974
 28 Au    0.04413   -0.06871    0.13191
 29 Au    0.04815   -0.01750    0.11969
 30 Pd   -0.10888   -0.00768   -0.01049
 31 Pd   -0.04693    0.03070   -0.04398
 32 Pd    0.05248   -0.01767    0.00543
 33 Pd    0.00473   -0.01327    0.00641
 34 Pd    0.01614   -0.01175    0.04707
 35 Pd   -0.01890   -0.02802    0.05137
 36 Pd    0.03069    0.00708   -0.00784
 37 Pd    0.00169   -0.02066   -0.00125
 38 Au    0.02743    0.01065   -0.07729
 39 Pd    0.11030    0.02838   -0.12133
 40 Pd    0.04395    0.04897    0.01379
 41 Pd   -0.00454   -0.03163    0.03245
 42 Pd   -0.02972    0.03600    0.00739
 43 Pd   -0.01534    0.00442   -0.00078
 44 Pd   -0.01248   -0.05610   -0.10260
 45 Pd   -0.11651    0.00671   -0.08382
 46 Pd    0.01234   -0.05591   -0.06819
 47 Pd    0.10752   -0.00224   -0.04424
 48 Pd    0.00601   -0.01986    0.04505
 49 Au    0.02935    0.00774   -0.16390
 50 Pd    0.00781    0.00599    0.09853
 51 Pd    0.05905   -0.00415    0.07238
 52 Pd    0.08704   -0.05624   -0.07529
 53 Pd    0.02512   -0.00814   -0.03288
 54 Pd   -0.03523   -0.06740   -0.15016
 55 Pd    0.00649   -0.01939   -0.08747
 56 Pd    0.05562    0.01191    0.13155
 57 Au   -0.05393   -0.07345    0.28654
 58 Pd   -0.05077    0.01769    0.02941
 59 Pd    0.04774   -0.01897   -0.04462
 60 Pd   -0.02111    0.03070   -0.03302
 61 Pd    0.03210    0.06405   -0.09363
 62 Pd    0.06031   -0.04599   -0.03543
 63 Au   -0.03735    0.02365    0.11617

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.670305   -0.015508   10.014779    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.107214    2.481195    9.934824    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.526480   -0.007579    9.915389    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.975151    2.470606    9.992696    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370109    3.297458   12.327830    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.962954    0.824659   12.314808    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.533601    3.304838   12.333901    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.086609    0.823552   12.327579    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.519706    1.663231   14.627554    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.944995    4.105689   14.607534    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382425    1.664364   14.621152    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.802677    4.111095   14.617027    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.234344    4.911769   16.936603    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.844406    2.463835   17.016621    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.373483    4.954627   17.011938    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.911567    2.466394   17.019296    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.530916    4.935290   10.018590    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.948336    7.383709   10.016338    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.375106    4.917886    9.939948    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.775985    7.369609   10.010215    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.199032    8.161532   12.323527    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.787650    5.753596   12.326445    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.360870    8.184729   12.306460    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.950349    5.746696   12.323434    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.366864    6.550034   14.605635    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.785095    9.009147   14.642505    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.216532    6.527370   14.621830    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.620750    8.999463   14.618824    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.366649    0.001256   17.041755    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.604676    7.346854   17.017607    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.505583    0.003850   16.956877    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.784489    7.376594   16.951630    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.418459    0.008260    9.992217    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.797272    2.440266    9.994777    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865212   -0.005545   10.019810    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.274947    2.449307   10.002629    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.713681    3.284136   12.343592    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.291382    0.799392   12.320150    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.219820    3.276280   12.310720    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.818407    0.814184   12.291938    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.247507    1.645939   14.625290    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.644423    4.095255   14.646075    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.689441    1.659420   14.630059    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115323    4.095154   14.619142    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.521921    4.910610   16.932664    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.093069    2.463537   16.928279    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.703746    4.881406   16.933466    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.308416    2.458634   16.932405    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.222916    4.909471    9.997250    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.647729    7.349099    9.931393    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.707494    4.918395   10.017081    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.144623    7.370534   10.021116    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.559417    8.180424   12.298883    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.127419    5.731434   12.323497    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.066353    8.168262   12.310978    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.643535    5.734703   12.332231    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.048778    6.514460   14.600551    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.489068    9.011005   14.609279    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.552694    6.530874   14.608191    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.966825    9.011522   14.616857    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.689910    0.007326   16.946722    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966707    7.387545   16.936203    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.911519   -0.000589   16.957024    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.153309    7.336978   17.036593    ( 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 16:42:54  -188.147292  -2.18
iter:   2 16:45:46  -189.385053  -2.20  -2.20
iter:   3 16:48:38  -187.695994  -2.53  -2.10
iter:   4 16:52:29  -186.098706  -3.35  -2.22
iter:   5 16:56:05  -186.034340  -3.97  -2.85
iter:   6 16:58:57  -186.021622c -4.30  -3.03
iter:   7 17:01:48  -186.016796c -4.57  -3.09
iter:   8 17:04:41  -186.008682c -4.50  -3.22
iter:   9 17:07:34  -186.008911c -5.00  -3.38
iter:  10 17:10:26  -186.008654c -5.35  -3.41
iter:  11 17:13:17  -186.007404c -5.72  -3.44
iter:  12 17:16:06  -186.006843c -5.90  -3.55
iter:  13 17:19:01  -186.007052c -5.52  -3.64
iter:  14 17:21:50  -186.006883c -6.08  -3.75
iter:  15 17:24:39  -186.006918c -6.31  -3.83
iter:  16 17:27:32  -186.006993c -6.40  -3.88
iter:  17 17:30:22  -186.006840c -6.33  -3.80
iter:  18 17:33:10  -186.006509c -6.37  -3.98
iter:  19 17:35:59  -186.006450c -6.50  -4.12c
iter:  20 17:38:50  -186.006418c -6.66  -4.25c
iter:  21 17:41:37  -186.006432c -7.13  -4.35c
iter:  22 17:44:22  -186.006401c -7.30  -4.40c
iter:  23 17:47:08  -186.006455c -7.34  -4.35c
iter:  24 17:49:54  -186.006417c -7.68c -4.50c

Converged after 24 iterations.

Dipole moment: (-27.737650, 1.269442, -0.009741) |e|*Ang

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

Kinetic:       -338.019362
Potential:      +63.942798
External:        +0.000000
XC:             +94.069710
Entropy (-ST):   -3.493462
Local:           -4.252832
--------------------------
Free energy:   -187.753148
Extrapolated:  -186.006417

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44982    1.44417
  0   476     -0.43217    1.37062
  0   477     -0.40994    1.27105
  0   478     -0.40359    1.24142

  1   475     -0.38735    1.16357
  1   476     -0.36239    1.04023
  1   477     -0.33984    0.92764
  1   478     -0.33288    0.89313


Fermi level: -0.35434

No gap

Forces in eV/Ang:
  0 Pd    0.00608    0.01979    0.00049
  1 Au    0.00903   -0.02382   -0.07664
  2 Au   -0.01077    0.00056   -0.10180
  3 Pd   -0.02458    0.00870   -0.00026
  4 Pd   -0.00798    0.02263   -0.03298
  5 Au   -0.01027   -0.02187    0.00541
  6 Pd   -0.00679   -0.04288   -0.08283
  7 Pd    0.04239   -0.00050   -0.10937
  8 Pd    0.05145   -0.01856   -0.01234
  9 Pd    0.05083   -0.01695    0.09071
 10 Pd    0.00262   -0.02348    0.11370
 11 Pd   -0.03077   -0.01745    0.08243
 12 Pd   -0.01485   -0.01838   -0.00234
 13 Au   -0.02375   -0.01365    0.07671
 14 Au   -0.00343   -0.02592    0.06703
 15 Au    0.03419   -0.01386    0.09093
 16 Pd    0.01525    0.00928    0.01155
 17 Pd    0.01021   -0.02492   -0.06436
 18 Au    0.00576    0.00044   -0.11440
 19 Pd    0.00723    0.00299   -0.00924
 20 Pd    0.01755    0.04143   -0.09330
 21 Pd   -0.01461   -0.03738   -0.06642
 22 Pd    0.04832    0.01217    0.02755
 23 Pd    0.03859   -0.03385   -0.06688
 24 Pd    0.00017   -0.04345    0.01782
 25 Au    0.04012    0.01060   -0.08185
 26 Pd    0.01577    0.02689    0.02791
 27 Pd    0.04487    0.00660    0.07199
 28 Au    0.00712   -0.00076    0.08043
 29 Au    0.04985    0.01047    0.07597
 30 Pd   -0.00601    0.01859    0.00134
 31 Pd   -0.01233   -0.00671   -0.00811
 32 Pd   -0.01172   -0.03426   -0.03348
 33 Pd   -0.00341    0.02646   -0.03257
 34 Pd    0.01955   -0.00489   -0.04134
 35 Pd    0.01686   -0.01431    0.02101
 36 Pd    0.00715   -0.02469   -0.05577
 37 Pd    0.01133    0.02927    0.03105
 38 Au    0.00227    0.03234    0.02690
 39 Pd   -0.04429   -0.01352    0.09836
 40 Pd   -0.05581    0.00135    0.01958
 41 Pd   -0.03522   -0.00028   -0.06107
 42 Pd    0.00930   -0.03366   -0.06803
 43 Pd    0.01089    0.02234   -0.03294
 44 Pd   -0.00485   -0.00620   -0.04634
 45 Pd   -0.01917   -0.01479   -0.00752
 46 Pd    0.01483    0.03114    0.00408
 47 Pd    0.00341   -0.01843    0.03312
 48 Pd   -0.00365   -0.00140    0.00528
 49 Au   -0.00337    0.03369   -0.11674
 50 Pd   -0.00132   -0.00735    0.04312
 51 Pd    0.00571   -0.00075   -0.00971
 52 Pd   -0.03744    0.00266    0.09336
 53 Pd    0.00329    0.01374    0.02668
 54 Pd   -0.02175    0.01904   -0.02024
 55 Pd   -0.02336    0.01398   -0.04694
 56 Pd    0.03145    0.06559    0.12684
 57 Au   -0.05484   -0.00639    0.09229
 58 Pd   -0.05240    0.04732    0.03685
 59 Pd   -0.02930   -0.00676   -0.04840
 60 Pd   -0.01089    0.02237    0.01104
 61 Pd   -0.00171    0.01225   -0.06487
 62 Pd   -0.01814   -0.00570   -0.02016
 63 Au   -0.03829    0.01354    0.07762

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.666274   -0.014616   10.017498    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.107075    2.480653    9.915433    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.524045   -0.008041    9.891014    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.973612    2.473294    9.992913    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.369078    3.306523   12.321644    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.957728    0.820193   12.308286    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.530427    3.302105   12.322018    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.089189    0.824648   12.311148    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.523020    1.664956   14.626359    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951360    4.104290   14.620620    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385370    1.666008   14.641879    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.798476    4.110376   14.629160    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.234797    4.908342   16.933237    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.845654    2.463712   17.035676    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.372091    4.954328   17.029144    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.911777    2.467892   17.041054    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.532022    4.940100   10.024159    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.947960    7.381373   10.010584    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.375739    4.918664    9.916482    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.774114    7.369209   10.011206    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.199990    8.164579   12.307797    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.783014    5.750234   12.315865    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.364593    8.185063   12.308598    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.955715    5.744369   12.311742    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.365652    6.543935   14.605070    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.787713    9.010017   14.634515    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.218897    6.527386   14.626629    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.626802    8.997363   14.630549    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.367677   -0.000445   17.064093    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.609651    7.345406   17.036792    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.498864    0.006439   16.957388    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.780619    7.376909   16.949581    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.422109    0.004133    9.987263    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.797057    2.441772    9.990207    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.868205   -0.006996   10.017466    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.275864    2.445986   10.006896    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.716451    3.281817   12.338649    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.293639    0.800832   12.324472    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.221268    3.280735   12.311714    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.817498    0.812670   12.299367    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.244408    1.648062   14.627397    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.640739    4.094393   14.640104    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.688704    1.657928   14.621051    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115820    4.098128   14.613471    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.519298    4.908011   16.922390    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.085032    2.462359   16.923116    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.706123    4.880929   16.930692    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.313890    2.456298   16.933909    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.223348    4.908297    9.998807    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.649350    7.351517    9.905655    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708008    4.917931   10.026762    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.149058    7.370183   10.023646    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.558564    8.178348   12.307465    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129075    5.732790   12.326773    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.063952    8.166896   12.304036    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641587    5.736116   12.325378    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053924    6.519677   14.617243    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.482262    9.008396   14.626172    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545813    6.535400   14.611333    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.964982    9.010276   14.607862    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.686804    0.011694   16.946978    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.968052    7.392190   16.924074    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.915059   -0.002537   16.954126    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.150421    7.336033   17.057687    ( 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 17:53:49  -186.539992  -2.56
iter:   2 17:56:32  -186.337063  -2.87  -2.45
iter:   3 17:59:12  -186.378318c -3.45  -2.67
iter:   4 18:01:53  -186.060736c -3.95  -2.53
iter:   5 18:04:33  -186.049688c -4.55  -3.07
iter:   6 18:07:07  -186.042565c -4.55  -3.20
iter:   7 18:09:46  -186.041226c -5.04  -3.37
iter:   8 18:12:18  -186.040182c -5.27  -3.46
iter:   9 18:15:37  -186.040768c -5.62  -3.55
iter:  10 18:18:24  -186.042626c -5.47  -3.58
iter:  11 18:21:34  -186.040043c -5.63  -3.46
iter:  12 18:24:00  -186.039525c -5.96  -3.73
iter:  13 18:26:41  -186.039571c -6.25  -3.86
iter:  14 18:29:17  -186.039417c -6.43  -3.91
iter:  15 18:31:53  -186.039575c -6.46  -3.98
iter:  16 18:34:30  -186.039474c -6.48  -4.04c
iter:  17 18:37:08  -186.039389c -6.74  -3.97
iter:  18 18:39:44  -186.039265c -6.85  -4.19c
iter:  19 18:42:20  -186.039283c -7.20  -4.29c
iter:  20 18:45:00  -186.039205c -7.18  -4.34c
iter:  21 18:47:41  -186.039240c -7.32  -4.43c
iter:  22 18:50:36  -186.039192c -7.62c -4.49c

Converged after 22 iterations.

Dipole moment: (-26.802139, 1.216195, -0.010892) |e|*Ang

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

Kinetic:       -342.417408
Potential:      +67.571495
External:        +0.000000
XC:             +94.824154
Entropy (-ST):   -3.485332
Local:           -4.274768
--------------------------
Free energy:   -187.781858
Extrapolated:  -186.039192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45183    1.43808
  0   476     -0.43658    1.37449
  0   477     -0.41221    1.26529
  0   478     -0.40579    1.23519

  1   475     -0.39057    1.16214
  1   476     -0.36643    1.04286
  1   477     -0.34265    0.92410
  1   478     -0.33547    0.88854


Fermi level: -0.35786

No gap

Forces in eV/Ang:
  0 Pd    0.02738    0.00618   -0.02670
  1 Au    0.00836   -0.01304   -0.05496
  2 Au    0.00546    0.00715   -0.06917
  3 Pd   -0.01471   -0.01125   -0.02367
  4 Pd   -0.01076   -0.06168    0.02926
  5 Au    0.05668    0.00955    0.07337
  6 Pd    0.02809   -0.03623   -0.00207
  7 Pd    0.05838   -0.00391   -0.06859
  8 Pd    0.07319   -0.01778   -0.01504
  9 Pd    0.00752   -0.02326    0.00034
 10 Pd   -0.04217   -0.04100    0.02482
 11 Pd   -0.01693   -0.01764    0.02638
 12 Pd   -0.00569    0.00040    0.02536
 13 Au   -0.00952   -0.02952    0.05188
 14 Au   -0.00175   -0.00932    0.04666
 15 Au    0.00713   -0.04307    0.04642
 16 Pd    0.00587   -0.02323   -0.03789
 17 Pd    0.02203    0.00037   -0.04337
 18 Au    0.00763   -0.01194   -0.08600
 19 Pd    0.01533    0.01375   -0.04768
 20 Pd    0.04608    0.01431   -0.02748
 21 Pd    0.01813   -0.01867    0.00332
 22 Pd    0.02747   -0.00285    0.00240
 23 Pd    0.01006   -0.03224    0.01997
 24 Pd    0.01296   -0.03351    0.00429
 25 Au    0.04921    0.00702   -0.05747
 26 Pd    0.02113    0.05217   -0.02489
 27 Pd    0.00308    0.02423    0.02214
 28 Au   -0.01205    0.02154    0.06266
 29 Au   -0.01427    0.01838    0.04238
 30 Pd    0.03097    0.00484   -0.00640
 31 Pd    0.02297   -0.00122   -0.01619
 32 Pd   -0.02325   -0.00103   -0.01633
 33 Pd   -0.00237    0.00935    0.00466
 34 Pd   -0.00047    0.00006   -0.00223
 35 Pd    0.01346   -0.00223    0.00633
 36 Pd    0.00968   -0.01306   -0.04748
 37 Pd   -0.02830    0.02299    0.00752
 38 Au   -0.04632   -0.00994    0.03988
 39 Pd   -0.07161    0.00499    0.09475
 40 Pd   -0.06950   -0.00521    0.03943
 41 Pd   -0.00000    0.01956   -0.04044
 42 Pd    0.03209   -0.02921   -0.04944
 43 Pd    0.01463   -0.00903   -0.04642
 44 Pd    0.00300    0.01197   -0.00228
 45 Pd    0.04255   -0.00872   -0.00890
 46 Pd   -0.00833    0.02490    0.01935
 47 Pd   -0.04845   -0.00024    0.01761
 48 Pd   -0.00026    0.01087   -0.02699
 49 Au   -0.00702    0.01242   -0.05681
 50 Pd    0.00061    0.00014    0.00081
 51 Pd   -0.01207    0.00147   -0.01672
 52 Pd   -0.04257    0.02365    0.06170
 53 Pd   -0.01500    0.02029    0.05389
 54 Pd   -0.02821    0.02162    0.04585
 55 Pd   -0.00552    0.06860    0.01480
 56 Pd   -0.02916    0.04112    0.04188
 57 Au   -0.04001    0.02498    0.02051
 58 Pd   -0.00654    0.01081    0.01474
 59 Pd   -0.01976    0.00661   -0.00844
 60 Pd    0.01029   -0.00845   -0.02508
 61 Pd   -0.02380   -0.01844   -0.02949
 62 Pd   -0.04481    0.00900    0.00442
 63 Au    0.00836    0.01353    0.06546

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.665954   -0.014057   10.016281    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.107895    2.479514    9.893963    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.523865   -0.007115    9.865069    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.971376    2.473290    9.990205    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.367624    3.305787   12.320790    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.959667    0.817674   12.308913    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.531427    3.296532   12.314653    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.098538    0.825456   12.290998    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533245    1.665689   14.624570    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955667    4.100296   14.629106    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382558    1.663670   14.661358    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.793537    4.107945   14.640720    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.235313    4.906168   16.933456    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.845830    2.460509   17.056057    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.370504    4.953157   17.047724    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.911775    2.464918   17.062371    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.533024    4.940838   10.023606    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.950062    7.380703   10.003510    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377199    4.917691    9.889271    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.774122    7.370471   10.005921    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.207224    8.167564   12.292978    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.781587    5.746273   12.309435    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368530    8.183793   12.308885    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960319    5.739919   12.306492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.366616    6.536210   14.604402    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.794136    9.010921   14.625088    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223280    6.533468   14.626862    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.630793    8.997748   14.642276    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.367171    0.000283   17.088618    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.609824    7.346468   17.055934    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.496980    0.008026   16.956459    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.781040    7.377875   16.945045    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.422603    0.002182    9.982842    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796785    2.442876    9.989292    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.869719   -0.008031   10.018242    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.277480    2.443355   10.011041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.720217    3.279374   12.330019    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.290349    0.803738   12.327284    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.215558    3.281131   12.315807    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.809960    0.813586   12.312485    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.234739    1.649708   14.634458    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.639575    4.096171   14.632960    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.692162    1.654534   14.610180    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117653    4.097931   14.603727    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.517906    4.907137   16.914708    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.084426    2.460954   16.916702    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.706109    4.881984   16.930160    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.312285    2.455375   16.935351    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.223883    4.908813    9.996433    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.650138    7.353881    9.880517    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708676    4.918068   10.033855    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.151253    7.370114   10.024742    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.554793    8.179279   12.317436    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128283    5.736127   12.335572    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.058058    8.167079   12.304001    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.640501    5.746747   12.323035    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052816    6.527190   14.632779    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.472486    9.009166   14.643307    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541156    6.538606   14.614890    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962894    9.010320   14.601437    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.686276    0.013106   16.942085    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966037    7.393379   16.911853    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.912561   -0.003230   16.952896    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.150512    7.337449   17.081573    ( 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 18:54:21  -186.482551  -2.56
iter:   2 18:56:59  -186.875560  -2.88  -2.48
iter:   3 18:59:51  -186.488317c -3.16  -2.38
iter:   4 19:02:32  -186.078848  -3.97  -2.51
iter:   5 19:05:10  -186.069392c -4.43  -3.10
iter:   6 19:07:49  -186.063832c -4.69  -3.21
iter:   7 19:10:24  -186.061981c -4.90  -3.34
iter:   8 19:13:00  -186.061304c -5.47  -3.46
iter:   9 19:15:34  -186.061380c -5.40  -3.52
iter:  10 19:17:59  -186.064299c -5.46  -3.59
iter:  11 19:20:35  -186.060479c -5.62  -3.49
iter:  12 19:23:07  -186.060368c -6.23  -3.86
iter:  13 19:25:44  -186.060182c -6.42  -3.93
iter:  14 19:28:19  -186.059909c -6.34  -4.00
iter:  15 19:30:52  -186.059856c -6.59  -4.13c
iter:  16 19:33:55  -186.060037c -6.69  -4.17c
iter:  17 19:36:32  -186.059729c -6.95  -4.12c
iter:  18 19:39:05  -186.059753c -7.21  -4.34c
iter:  19 19:41:40  -186.059721c -7.35  -4.45c
iter:  20 19:44:36  -186.059720c -7.31  -4.52c
iter:  21 19:47:24  -186.059729c -7.70c -4.63c

Converged after 21 iterations.

Dipole moment: (-25.641244, 1.204894, -0.009450) |e|*Ang

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

Kinetic:       -347.008380
Potential:      +71.325762
External:        +0.000000
XC:             +95.646589
Entropy (-ST):   -3.476043
Local:           -4.285679
--------------------------
Free energy:   -187.797750
Extrapolated:  -186.059729

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45564    1.43964
  0   476     -0.44086    1.37811
  0   477     -0.41465    1.26065
  0   478     -0.40866    1.23253

  1   475     -0.39410    1.16259
  1   476     -0.36982    1.04263
  1   477     -0.34601    0.92379
  1   478     -0.33759    0.88206


Fermi level: -0.36129

No gap

Forces in eV/Ang:
  0 Pd    0.02561   -0.00494   -0.03454
  1 Au    0.00493    0.00452   -0.02399
  2 Au    0.02686    0.00606   -0.02440
  3 Pd    0.00464   -0.01736   -0.02503
  4 Pd   -0.01551   -0.06500    0.03885
  5 Au    0.05842    0.01305    0.05570
  6 Pd    0.03164   -0.00157    0.01790
  7 Pd    0.03040   -0.01656   -0.00878
  8 Pd    0.03422   -0.01723   -0.00887
  9 Pd   -0.02151   -0.00866   -0.03930
 10 Pd   -0.04805   -0.02732   -0.01523
 11 Pd    0.00785   -0.00260   -0.00505
 12 Pd   -0.00613    0.01472    0.01929
 13 Au   -0.01451   -0.00661    0.03261
 14 Au    0.00469   -0.00199    0.00820
 15 Au   -0.00572   -0.02205    0.01239
 16 Pd    0.00129   -0.02849   -0.03209
 17 Pd    0.01333    0.00671    0.01066
 18 Au    0.00116   -0.01353   -0.00678
 19 Pd    0.01464    0.00647   -0.05113
 20 Pd    0.01821    0.00827    0.00680
 21 Pd    0.02998    0.00113    0.02182
 22 Pd    0.00482   -0.00080   -0.02575
 23 Pd   -0.02076   -0.01676    0.03423
 24 Pd    0.01946   -0.00462   -0.00043
 25 Au    0.01996    0.01122   -0.05231
 26 Pd    0.00118    0.02409   -0.03546
 27 Pd   -0.02617    0.02971   -0.01293
 28 Au   -0.02222    0.00834    0.05262
 29 Au   -0.02742    0.01409    0.01245
 30 Pd    0.03654   -0.00701   -0.00461
 31 Pd    0.02030   -0.00796   -0.02562
 32 Pd   -0.01885    0.01841    0.01304
 33 Pd   -0.00138   -0.00861    0.03211
 34 Pd   -0.02213    0.00343    0.04116
 35 Pd   -0.00130    0.01248    0.00168
 36 Pd   -0.01385    0.00217   -0.03042
 37 Pd   -0.02154    0.00310   -0.00981
 38 Au   -0.01312    0.00542    0.02233
 39 Pd   -0.04939   -0.01010    0.04247
 40 Pd   -0.02432   -0.00259    0.03460
 41 Pd    0.02394    0.01103   -0.01292
 42 Pd    0.02222   -0.00575   -0.02220
 43 Pd   -0.00208   -0.02007   -0.01358
 44 Pd    0.00267    0.00898    0.01977
 45 Pd    0.04706    0.00386   -0.02823
 46 Pd   -0.01171    0.01157    0.00422
 47 Pd   -0.03789    0.00817   -0.02298
 48 Pd    0.00401    0.00830   -0.01525
 49 Au    0.00169   -0.00266   -0.00083
 50 Pd    0.00505    0.01303   -0.01765
 51 Pd   -0.01827    0.00172    0.00841
 52 Pd   -0.03077    0.02067    0.00292
 53 Pd   -0.00736    0.01247    0.01751
 54 Pd    0.00594    0.02476    0.05664
 55 Pd    0.00083    0.01981    0.02153
 56 Pd   -0.03231    0.00230   -0.00261
 57 Au    0.00115    0.01140   -0.02875
 58 Pd    0.01343   -0.00954   -0.00209
 59 Pd   -0.00434    0.01666    0.01859
 60 Pd    0.01124   -0.02022   -0.05735
 61 Pd   -0.01222   -0.03061    0.00337
 62 Pd   -0.02874    0.01069    0.02817
 63 Au    0.00729    0.00289    0.02876

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.668347   -0.014360   10.012275    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.108852    2.479637    9.883940    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.527306   -0.006043    9.853862    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.971197    2.471341    9.987017    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.365601    3.299957   12.323410    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.964952    0.817302   12.312320    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.534630    3.294677   12.312624    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.105089    0.823835   12.282557    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539550    1.664222   14.623458    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955122    4.098085   14.629265    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377064    1.660541   14.668902    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792689    4.106915   14.645279    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.234620    4.906958   16.934969    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.843340    2.459461   17.066782    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.370455    4.951781   17.054674    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.911814    2.462695   17.071209    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.533630    4.938349   10.020855    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.951928    7.380887   10.003152    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377758    4.916005    9.880055    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.775663    7.371264    9.998861    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211255    8.170216   12.287182    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.783888    5.744837   12.308315    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370145    8.183339   12.305796    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959739    5.736840   12.306741    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.369201    6.533410   14.604449    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.797671    9.012517   14.616170    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224547    6.537542   14.624109    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.629702    9.000720   14.646086    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.364957    0.000476   17.102965    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.607920    7.348462   17.063865    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.499795    0.007601   16.955564    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.782870    7.377308   16.940125    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.420715    0.003367    9.983282    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796563    2.442246    9.992850    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.867664   -0.008011   10.023677    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.277625    2.443888   10.013096    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.719592    3.278886   12.323397    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.287203    0.804894   12.327023    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.213330    3.282677   12.318800    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.802979    0.812575   12.320340    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.229501    1.650377   14.640758    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.641791    4.097447   14.629391    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.695409    1.653089   14.604290    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117669    4.095744   14.599711    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.517769    4.907237   16.913675    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.088471    2.461042   16.910576    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.705026    4.883479   16.929719    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.308655    2.455915   16.932558    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.224510    4.909677    9.994799    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.650845    7.354693    9.871706    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709536    4.919750   10.034951    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.150164    7.370256   10.026890    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.550674    8.181387   12.320142    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.127609    5.738461   12.339345    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.056924    8.169759   12.308866    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.640075    5.751088   12.323295    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049797    6.530184   14.639362    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.469177    9.009593   14.648330    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.540406    6.539055   14.616355    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962119    9.012112   14.601268    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.687164    0.011546   16.933458    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.964528    7.390704   16.907690    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.908866   -0.002721   16.955492    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.150183    7.338700   17.092395    ( 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 19:51:23  -186.230746  -3.06
iter:   2 19:54:08  -186.227351  -3.34  -2.71
iter:   3 19:56:51  -186.287025c -3.68  -2.74
iter:   4 19:59:36  -186.073682c -4.27  -2.64
iter:   5 20:02:29  -186.070745c -4.93  -3.34
iter:   6 20:05:15  -186.069102c -5.16  -3.44
iter:   7 20:07:59  -186.068090c -5.32  -3.55
iter:   8 20:10:48  -186.068039c -5.78  -3.69
iter:   9 20:13:38  -186.068609c -5.92  -3.77
iter:  10 20:16:24  -186.068125c -6.00  -3.74
iter:  11 20:19:10  -186.067682c -6.01  -3.76
iter:  12 20:21:53  -186.067693c -6.58  -4.05c
iter:  13 20:25:05  -186.067563c -6.78  -4.10c
iter:  14 20:27:51  -186.067546c -6.95  -4.15c
iter:  15 20:30:49  -186.067557c -6.95  -4.21c
iter:  16 20:34:51  -186.067417c -6.96  -4.21c
iter:  17 20:38:24  -186.067399c -7.15  -4.21c
iter:  18 20:42:16  -186.067410c -7.18  -4.47c
iter:  19 20:45:38  -186.067362c -7.54c -4.58c

Converged after 19 iterations.

Dipole moment: (-25.484404, 1.258676, -0.008511) |e|*Ang

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

Kinetic:       -349.180003
Potential:      +73.142954
External:        +0.000000
XC:             +95.995261
Entropy (-ST):   -3.472719
Local:           -4.289215
--------------------------
Free energy:   -187.803721
Extrapolated:  -186.067362

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45832    1.44424
  0   476     -0.44269    1.37938
  0   477     -0.41608    1.26015
  0   478     -0.41055    1.23423

  1   475     -0.39578    1.16332
  1   476     -0.37142    1.04296
  1   477     -0.34760    0.92404
  1   478     -0.33848    0.87890


Fermi level: -0.36282

No gap

Forces in eV/Ang:
  0 Pd    0.01334    0.00068   -0.02537
  1 Au   -0.00080    0.00351    0.00242
  2 Au    0.02140    0.00405    0.00655
  3 Pd    0.01131   -0.01092   -0.01453
  4 Pd    0.00336   -0.01851    0.02511
  5 Au    0.00685    0.00794    0.00945
  6 Pd   -0.00065    0.00297    0.00515
  7 Pd    0.00351    0.00354   -0.00726
  8 Pd   -0.00546   -0.00197   -0.00391
  9 Pd   -0.01841    0.00687   -0.02406
 10 Pd   -0.01299   -0.00646    0.00443
 11 Pd    0.01240   -0.00369   -0.01017
 12 Pd   -0.00078    0.01177    0.00295
 13 Au   -0.00880    0.00461    0.00972
 14 Au    0.00084    0.00259   -0.01490
 15 Au   -0.01071    0.00279   -0.00524
 16 Pd    0.00170   -0.01226   -0.01648
 17 Pd   -0.00145    0.00140    0.02847
 18 Au    0.00035   -0.00690    0.04050
 19 Pd    0.01201   -0.00208   -0.02777
 20 Pd    0.00377   -0.00100   -0.00857
 21 Pd    0.00396    0.01136    0.00928
 22 Pd   -0.01577   -0.00555   -0.02778
 23 Pd   -0.01015    0.00392    0.02174
 24 Pd    0.00678    0.01199   -0.01332
 25 Au   -0.00930    0.00175   -0.02047
 26 Pd   -0.00175   -0.00054   -0.02070
 27 Pd   -0.01441    0.00667   -0.00685
 28 Au   -0.00828   -0.00342    0.02719
 29 Au   -0.01914    0.00026   -0.00643
 30 Pd    0.00473   -0.01133   -0.00544
 31 Pd    0.00414    0.00133   -0.02814
 32 Pd   -0.00615    0.01073    0.01306
 33 Pd    0.00432   -0.00849    0.03314
 34 Pd   -0.01773    0.00411    0.03485
 35 Pd   -0.00665    0.00937   -0.00713
 36 Pd    0.00157   -0.00404   -0.01451
 37 Pd   -0.00342   -0.00483   -0.00529
 38 Au   -0.00549   -0.00869    0.01445
 39 Pd    0.00663    0.00349    0.01941
 40 Pd   -0.00140    0.00167    0.01129
 41 Pd    0.01829    0.00151    0.00641
 42 Pd    0.00235    0.00890   -0.01900
 43 Pd   -0.00807   -0.01034   -0.00438
 44 Pd    0.00008    0.00398    0.01937
 45 Pd    0.01427    0.00213   -0.02262
 46 Pd   -0.00852   -0.00163   -0.00073
 47 Pd   -0.00687    0.00590   -0.02959
 48 Pd    0.00214    0.00256   -0.00527
 49 Au    0.00804   -0.00483    0.02871
 50 Pd    0.00679    0.01402   -0.02216
 51 Pd   -0.01217    0.00229    0.01198
 52 Pd    0.00315    0.00675   -0.00446
 53 Pd   -0.00571   -0.00237   -0.00317
 54 Pd    0.00667   -0.00177    0.03399
 55 Pd    0.01254    0.00351    0.00832
 56 Pd   -0.01481   -0.00854   -0.01424
 57 Au    0.01769   -0.00062   -0.00575
 58 Pd    0.01134   -0.00709   -0.00578
 59 Pd   -0.00001    0.00760    0.00734
 60 Pd    0.01070   -0.01314   -0.05052
 61 Pd   -0.00204   -0.01887    0.01685
 62 Pd   -0.00777    0.00418    0.03049
 63 Au    0.00346   -0.00360   -0.00003

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.671010   -0.014069   10.007888    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.109144    2.479753    9.882374    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.530959   -0.005196    9.852647    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.972353    2.469382    9.984466    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.365630    3.296108   12.327043    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.966950    0.818120   12.314437    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535284    3.294145   12.312273    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107549    0.823896   12.279102    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540694    1.663268   14.622685    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952968    4.098324   14.626831    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374093    1.658589   14.671786    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.793922    4.105950   14.645504    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.234081    4.908626   16.935836    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.841017    2.459694   17.070102    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.370582    4.951287   17.053914    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.911067    2.462389   17.072182    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.534160    4.936010   10.017926    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.952308    7.380861   10.006316    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377978    4.914693    9.883444    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.777840    7.371208    9.993488    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212882    8.171180   12.284265    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.784939    5.745630   12.308873    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368847    8.182645   12.301709    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958550    5.736369   12.309283    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.370769    6.534188   14.603081    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.797552    9.013168   14.610974    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224656    6.538772   14.621020    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.627916    9.002416   14.646504    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.363516    0.000067   17.109141    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.605526    7.349248   17.064426    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.501378    0.006073   16.954596    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.783878    7.377270   16.935291    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.418995    0.004779    9.985002    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.797055    2.441308    9.997882    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864968   -0.007430   10.029029    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.276960    2.445256   10.012670    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.719578    3.278032   12.319469    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.286050    0.804870   12.326402    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.212076    3.282037   12.321590    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.801846    0.812786   12.325430    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.227534    1.650659   14.643804    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.644393    4.097934   14.629000    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696613    1.653546   14.600166    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116725    4.094026   14.598231    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.517909    4.907809   16.915974    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.091450    2.461198   16.906464    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.703725    4.884111   16.929740    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.306695    2.456701   16.928412    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.224826    4.910254    9.993792    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.651892    7.354644    9.873710    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710559    4.921892   10.032287    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.148092    7.370603   10.028653    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549771    8.182877   12.320847    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126654    5.738755   12.339828    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057312    8.170462   12.314410    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641413    5.752564   12.324064    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.047375    6.530446   14.639890    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.470338    9.009582   14.649326    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541342    6.538691   14.616358    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961694    9.013462   14.602124    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.688846    0.009506   16.925009    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.963830    7.387518   16.908839    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.906447   -0.002069   16.959925    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.150043    7.338919   17.094246    ( 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 20:50:49  -186.115191  -3.51
iter:   2 20:53:28  -186.121008  -3.84  -3.02
iter:   3 20:56:09  -186.128675c -4.20  -2.98
iter:   4 20:58:40  -186.072135c -4.78  -2.93
iter:   5 21:01:27  -186.071404c -5.49  -3.61
iter:   6 21:04:12  -186.071102c -5.64  -3.69
iter:   7 21:06:59  -186.070915c -5.84  -3.84
iter:   8 21:09:44  -186.070938c -6.13  -3.97
iter:   9 21:12:29  -186.071020c -6.45  -4.09c
iter:  10 21:15:16  -186.070950c -6.57  -4.13c
iter:  11 21:18:06  -186.070826c -6.58  -4.05c
iter:  12 21:20:54  -186.070873c -6.96  -4.32c
iter:  13 21:23:43  -186.070795c -7.23  -4.39c
iter:  14 21:26:32  -186.070794c -7.48c -4.46c

Converged after 14 iterations.

Dipole moment: (-25.675245, 1.355027, -0.009567) |e|*Ang

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

Kinetic:       -349.231020
Potential:      +73.185791
External:        +0.000000
XC:             +95.990480
Entropy (-ST):   -3.471987
Local:           -4.280051
--------------------------
Free energy:   -187.806787
Extrapolated:  -186.070794

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45954    1.44815
  0   476     -0.44303    1.37979
  0   477     -0.41651    1.26103
  0   478     -0.41141    1.23714

  1   475     -0.39619    1.16411
  1   476     -0.37209    1.04508
  1   477     -0.34798    0.92468
  1   478     -0.33844    0.87750


Fermi level: -0.36307

No gap

Forces in eV/Ang:
  0 Pd   -0.00334    0.00179   -0.00372
  1 Au    0.00024    0.00182    0.00830
  2 Au    0.00449   -0.00043    0.00838
  3 Pd    0.00604    0.00677    0.00127
  4 Pd   -0.00159    0.02088    0.01152
  5 Au   -0.01254    0.00272   -0.00990
  6 Pd   -0.00944    0.01344   -0.00965
  7 Pd   -0.02100    0.00250   -0.00594
  8 Pd   -0.02308    0.00779    0.00152
  9 Pd   -0.00620    0.01365    0.00156
 10 Pd    0.01215    0.00607    0.01559
 11 Pd    0.00096    0.00567   -0.00221
 12 Pd   -0.00075   -0.00336   -0.00441
 13 Au   -0.00006    0.00842    0.00358
 14 Au   -0.00084    0.00258   -0.01820
 15 Au   -0.00717    0.01124   -0.00476
 16 Pd    0.00420    0.00795    0.00560
 17 Pd   -0.01234   -0.00477    0.01676
 18 Au   -0.00245    0.00012    0.04145
 19 Pd    0.00071   -0.00326   -0.00351
 20 Pd   -0.01800   -0.00552   -0.00400
 21 Pd   -0.00262    0.00897   -0.00074
 22 Pd   -0.00635    0.00477   -0.01574
 23 Pd   -0.01051    0.00458    0.00331
 24 Pd   -0.01246    0.00903   -0.00721
 25 Au   -0.01078   -0.00263   -0.01193
 26 Pd   -0.00319   -0.01692   -0.00605
 27 Pd    0.00730   -0.01006   -0.00225
 28 Au    0.00262   -0.00993    0.00953
 29 Au    0.00430   -0.00577   -0.00507
 30 Pd   -0.01798   -0.00194   -0.00244
 31 Pd   -0.01314    0.00334   -0.01101
 32 Pd    0.01025   -0.00469    0.01066
 33 Pd    0.00498    0.00064    0.01350
 34 Pd   -0.00017   -0.00320    0.00983
 35 Pd   -0.00532    0.00366   -0.00244
 36 Pd   -0.00088    0.00558   -0.00700
 37 Pd    0.02118   -0.00601   -0.00936
 38 Au    0.01939    0.00985   -0.00557
 39 Pd    0.02017   -0.00197   -0.00354
 40 Pd    0.01518   -0.00449    0.00902
 41 Pd    0.00062   -0.00028    0.00866
 42 Pd   -0.01382    0.00958   -0.00254
 43 Pd    0.00059    0.01577    0.00947
 44 Pd   -0.00527   -0.00020    0.00410
 45 Pd   -0.01874   -0.00178   -0.00402
 46 Pd    0.00371   -0.00495    0.00041
 47 Pd    0.01349   -0.00532   -0.01341
 48 Pd    0.00157   -0.00637    0.01137
 49 Au    0.00731   -0.00036    0.02155
 50 Pd    0.00495    0.00048   -0.00970
 51 Pd    0.00686    0.00237    0.00915
 52 Pd    0.01346   -0.01549   -0.00448
 53 Pd    0.00721   -0.01148   -0.01427
 54 Pd    0.01043   -0.00655    0.00681
 55 Pd    0.00548   -0.02719   -0.00722
 56 Pd    0.01660   -0.00742   -0.00569
 57 Au    0.00661   -0.00892    0.02942
 58 Pd   -0.00162   -0.00647    0.00469
 59 Pd   -0.00138   -0.00676    0.00923
 60 Pd   -0.00373    0.00425   -0.01594
 61 Pd    0.00268    0.00391    0.01044
 62 Pd    0.01291   -0.00145    0.01215
 63 Au   -0.00714   -0.00574   -0.01460

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    78.654    78.653   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    337.821   337.821   1.2% |
Hamiltonian:                                41.459     0.189   0.0% |
 Atomic:                                     8.199     5.797   0.0% |
  XC Correction:                             2.402     2.402   0.0% |
 Calculate atomic Hamiltonians:             25.092    25.092   0.1% |
 Communicate:                                0.084     0.084   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.091     0.091   0.0% |
 XC 3D grid:                                 7.803     7.803   0.0% |
LCAO initialization:                       266.989     0.383   0.0% |
 LCAO eigensolver:                           9.654     0.005   0.0% |
  Calculate projections:                     0.143     0.143   0.0% |
  DenseAtomicCorrection:                     0.102     0.102   0.0% |
  Distribute overlap matrix:                 0.025     0.025   0.0% |
  Orbital Layouts:                           1.659     1.659   0.0% |
  Potential matrix:                          7.630     7.630   0.0% |
  Sum over cells:                            0.090     0.090   0.0% |
 LCAO to grid:                             254.803   254.803   0.9% |
 Set positions (LCAO WFS):                   2.149     0.530   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.186     1.186   0.0% |
  ST tci:                                    0.351     0.351   0.0% |
  mktci:                                     0.078     0.078   0.0% |
PWDescriptor:                                0.946     0.946   0.0% |
Redistribute:                                0.119     0.119   0.0% |
SCF-cycle:                               27598.096  1236.811   4.3% |-|
 Davidson:                               23579.640  4506.596  15.8% |-----|
  Apply H:                                2031.431  1989.407   7.0% |--|
   HMM T:                                   42.024    42.024   0.1% |
  Subspace diag:                          3764.838     0.060   0.0% |
   calc_h_matrix:                         2681.796   705.150   2.5% ||
    Apply H:                              1976.647  1932.291   6.8% |--|
     HMM T:                                 44.356    44.356   0.2% |
   diagonalize:                             90.100    90.100   0.3% |
   rotate_psi:                             992.882   992.882   3.5% ||
  calc. matrices:                         8287.286  4271.507  15.0% |-----|
   Apply H:                               4015.779  3931.530  13.8% |-----|
    HMM T:                                  84.249    84.249   0.3% |
  diagonalize:                            3172.977  3172.977  11.2% |---|
  rotate_psi:                             1816.512  1816.512   6.4% |--|
 Density:                                 1825.197     0.013   0.0% |
  Atomic density matrices:                   5.627     5.627   0.0% |
  Mix:                                     704.245   704.245   2.5% ||
  Multipole moments:                         0.208     0.208   0.0% |
  Pseudo density:                         1115.104  1115.093   3.9% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              871.717     4.051   0.0% |
  Atomic:                                  148.933    95.483   0.3% |
   XC Correction:                           53.450    53.450   0.2% |
  Calculate atomic Hamiltonians:           541.014   541.014   1.9% ||
  Communicate:                               1.597     1.597   0.0% |
  Poisson:                                   2.034     2.034   0.0% |
  XC 3D grid:                              174.088   174.088   0.6% |
 Orthonormalize:                            84.731     0.004   0.0% |
  calc_s_matrix:                            14.970    14.970   0.1% |
  inverse-cholesky:                          1.687     1.687   0.0% |
  projections:                              45.699    45.699   0.2% |
  rotate_psi_s:                             22.371    22.371   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     116.381   116.381   0.4% |
-------------------------------------------------------------------
Total:                                             28440.468 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 21:27:21 2023
