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

User:   lacmarco@node421.cluster
Date:   Mon Mar 27 13:33:49 2023
Arch:   x86_64
Pid:    34533
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -14094373.452967

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.92 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

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

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 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 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     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 Au     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 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    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 Au     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 Au     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 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Au     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 Au    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 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Au     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 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:41:58  -239.405525
iter:   2 13:45:06  -222.585504  -1.31  -1.20
iter:   3 13:48:07  -221.228685  -1.33  -1.27
iter:   4 13:51:10  -229.723981  -0.89  -1.30
iter:   5 13:54:13  -203.999448  -0.86  -1.37
iter:   6 13:57:16  -191.571301  -1.87  -1.74
iter:   7 14:00:20  -188.053413  -1.95  -1.80
iter:   8 14:03:22  -187.673604  -2.40  -1.84
iter:   9 14:06:26  -186.629107  -2.18  -1.92
iter:  10 14:09:29  -185.542775  -2.53  -2.02
iter:  11 14:12:34  -185.263530  -2.97  -2.14
iter:  12 14:15:40  -185.092884c -3.08  -2.20
iter:  13 14:18:43  -184.910890c -2.95  -2.28
iter:  14 14:21:49  -184.897302c -3.30  -2.39
iter:  15 14:24:56  -184.882818c -3.72  -2.46
iter:  16 14:28:01  -184.866340c -3.73  -2.49
iter:  17 14:31:06  -184.829411c -3.91  -2.55
iter:  18 14:34:09  -184.822114c -3.97  -2.63
iter:  19 14:37:14  -184.812579c -4.05  -2.67
iter:  20 14:40:21  -184.812133c -4.43  -2.74
iter:  21 14:43:28  -184.811900c -4.69  -2.80
iter:  22 14:46:56  -184.809090c -4.04  -2.85
iter:  23 14:49:58  -184.804325c -4.82  -2.93
iter:  24 14:53:25  -184.803652c -5.04  -2.99
iter:  25 14:56:27  -184.799879c -4.96  -3.01
iter:  26 14:59:33  -184.797196c -4.67  -3.14
iter:  27 15:02:36  -184.796135c -5.19  -3.39
iter:  28 15:05:39  -184.795400c -5.81  -3.53
iter:  29 15:08:46  -184.799853c -5.52  -3.57
iter:  30 15:11:52  -184.794782c -5.70  -3.43
iter:  31 15:14:58  -184.794809c -5.84  -3.75
iter:  32 15:18:03  -184.794837c -6.34  -3.94
iter:  33 15:21:07  -184.794894c -6.47  -4.02c
iter:  34 15:24:17  -184.794849c -6.37  -4.12c
iter:  35 15:27:25  -184.795100c -6.60  -4.32c
iter:  36 15:30:30  -184.794823c -7.13  -4.33c
iter:  37 15:33:34  -184.794916c -7.74c -4.37c

Converged after 37 iterations.

Dipole moment: (-24.982474, 0.354063, -0.021831) |e|*Ang

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

Kinetic:       -302.533471
Potential:      +34.744962
External:        +0.000000
XC:             +88.991043
Entropy (-ST):   -3.429111
Local:           -4.282894
--------------------------
Free energy:   -186.509471
Extrapolated:  -184.794916

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44220    1.45237
  0   476     -0.43485    1.42267
  0   477     -0.41455    1.33586
  0   478     -0.40643    1.29936

  1   475     -0.37136    1.13270
  1   476     -0.36470    1.09984
  1   477     -0.33884    0.97090
  1   478     -0.32285    0.89136


Fermi level: -0.34466

No gap

Forces in eV/Ang:
  0 Au   -0.19604    0.16657   -0.63801
  1 Pd   -0.00529    0.27443    0.07608
  2 Au    0.21862    0.01125   -0.46697
  3 Pd    0.06002    0.14819    0.08835
  4 Pd   -0.26219    0.14997    0.01517
  5 Pd   -0.14846    0.23763    0.20705
  6 Pd    0.01999    0.03708    0.06101
  7 Pd    0.17995    0.35383    0.07420
  8 Pd    0.28537    0.16674   -0.12275
  9 Pd    0.00408   -0.15063   -0.39835
 10 Pd   -0.09839    0.15688   -0.04843
 11 Pd   -0.08808   -0.07351   -0.22378
 12 Au    0.19723   -0.00001    0.41115
 13 Pd    0.07544   -0.13014   -0.08481
 14 Au   -0.01025    0.00811    0.42898
 15 Pd   -0.10472   -0.12104   -0.05140
 16 Pd   -0.00720   -0.02278    0.12111
 17 Pd   -0.08048   -0.22629   -0.18216
 18 Pd   -0.02378   -0.01403    0.10888
 19 Pd    0.09036   -0.31190   -0.07464
 20 Pd    0.11465   -0.20372    0.03518
 21 Pd    0.01431   -0.01279    0.06746
 22 Au    0.08617   -0.28898    0.01730
 23 Pd   -0.01159   -0.30110    0.06019
 24 Pd   -0.07477   -0.13349   -0.11051
 25 Au    0.39136   -0.23392   -0.03311
 26 Pd    0.10201   -0.02540   -0.19279
 27 Pd   -0.01933   -0.01931   -0.05909
 28 Au   -0.00628    0.00513    0.39110
 29 Pd    0.02367   -0.02641   -0.08776
 30 Pd    0.09221    0.05317    0.06929
 31 Pd    0.07325    0.03179    0.08536
 32 Pd    0.02755    0.05993   -0.19835
 33 Pd   -0.09820    0.04494   -0.17001
 34 Pd   -0.05579    0.03732   -0.23665
 35 Pd    0.03974    0.08474   -0.05510
 36 Pd    0.17556    0.11960   -0.11051
 37 Pd    0.05958    0.20118    0.03929
 38 Au    0.09701    0.21435   -0.02107
 39 Au   -0.11389    0.22196    0.00694
 40 Pd   -0.09185   -0.02244    0.23680
 41 Pd    0.09907    0.12633   -0.07407
 42 Au   -0.11414    0.39819   -0.20057
 43 Pd   -0.01547    0.09589   -0.25683
 44 Au   -0.20038   -0.01182    0.43166
 45 Pd    0.09106    0.07724    0.08296
 46 Pd    0.01830    0.02425   -0.05219
 47 Pd   -0.07062    0.05943    0.05489
 48 Pd    0.00108    0.11142    0.00178
 49 Pd    0.00220   -0.18177   -0.05142
 50 Pd    0.03433    0.00542    0.09063
 51 Pd    0.00291   -0.11893   -0.18365
 52 Au    0.10718   -0.23277    0.00299
 53 Pd   -0.00386   -0.31809    0.07216
 54 Au   -0.33921   -0.23399    0.02853
 55 Pd   -0.00517    0.00565    0.07326
 56 Pd   -0.02753   -0.10282    0.04579
 57 Pd    0.09795   -0.04601    0.25119
 58 Pd   -0.01999    0.01444   -0.06472
 59 Pd   -0.35519   -0.12799    0.09419
 60 Au   -0.12424   -0.08060    0.78204
 61 Pd   -0.09666    0.11219   -0.04206
 62 Pd   -0.02207   -0.01422   -0.05693
 63 Pd   -0.00300   -0.02817   -0.10002

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.682668    0.016657    9.936199    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120507    2.484815   10.007608    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.561662    0.001125    9.953303    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.964567    2.472191   10.008835    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.351111    3.291493   12.318350    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943719    0.842887   12.337538    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541800    3.280204   12.322934    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.139032    0.854507   12.324252    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.568337    1.654922   14.621391    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958973    4.080557   14.593830    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367490    1.653936   14.628823    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787286    4.088270   14.611287    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.234582    4.914743   16.991613    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.803638    2.444359   16.942017    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.376304    4.915555   16.993396    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.948093    2.445268   16.945358    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539080    4.912466   10.012111    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.950517    7.349487    9.981784    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.374951    4.913341   10.010888    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.805130    7.340926    9.992536    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.226323    8.170868   12.320350    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797525    5.732589   12.323579    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.385946    8.162342   12.318562    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957406    5.703758   12.322851    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.369852    6.539644   14.622614    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.835230    8.986973   14.630354    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225059    6.550453   14.614386    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631689    9.008433   14.627756    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.376702    0.000513   16.989607    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.635990    7.369475   16.941722    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549021    0.005317   16.957427    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.803419    7.375295   16.959034    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380084    0.005993    9.980165    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.786274    2.461866    9.982999    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.859164    0.003732    9.976335    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.287481    2.465846    9.994490    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.719827    3.288456   12.305782    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.289466    0.839242   12.320762    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.224560    3.297931   12.314726    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.784705    0.841320   12.317527    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.205673    1.636004   14.657346    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.643530    4.108253   14.626258    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.690857    1.678067   14.613609    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119489    4.105209   14.607982    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.519762    4.913562   16.993663    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.130142    2.465096   16.958793    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704102    4.917169   16.945279    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.276445    2.463315   16.955986    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214966    4.925886   10.000178    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633842    7.353939    9.994858    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.705705    4.915286   10.009063    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121327    7.360223    9.981635    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.550518    8.167963   12.317132    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.120650    5.702059   12.324049    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.018466    8.167842   12.319685    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633105    5.734433   12.324158    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049634    6.542711   14.638245    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.480946    9.005763   14.658784    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.537802    6.554436   14.627193    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.923046    8.997565   14.643084    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.689848   -0.008060   17.028702    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.948899    7.383336   16.946292    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862536   -0.001422   16.944804    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120736    7.369299   16.940496    ( 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 15:38:05  -193.176880  -1.55
iter:   2 15:41:12  -202.428807  -1.56  -1.89
iter:   3 15:44:17  -189.260206  -1.97  -1.75
iter:   4 15:47:24  -186.418015  -2.63  -2.02
iter:   5 15:50:32  -185.335574  -3.12  -2.28
iter:   6 15:53:42  -185.179125  -3.50  -2.54
iter:   7 15:56:51  -185.121541c -3.54  -2.68
iter:   8 15:59:58  -185.086602c -3.86  -2.78
iter:   9 16:03:11  -185.078176c -3.94  -2.93
iter:  10 16:06:16  -185.080694c -4.58  -3.05
iter:  11 16:09:27  -185.070450c -4.97  -3.08
iter:  12 16:12:35  -185.068659c -4.91  -3.18
iter:  13 16:15:41  -185.068618c -4.95  -3.30
iter:  14 16:18:46  -185.067910c -5.20  -3.40
iter:  15 16:21:52  -185.067547c -5.51  -3.46
iter:  16 16:25:02  -185.071754c -5.50  -3.54
iter:  17 16:28:13  -185.067000c -5.66  -3.42
iter:  18 16:31:23  -185.066155c -5.78  -3.59
iter:  19 16:34:32  -185.065996c -6.00  -3.75
iter:  20 16:37:43  -185.065748c -6.25  -3.84
iter:  21 16:40:50  -185.065717c -6.19  -3.85
iter:  22 16:44:01  -185.067524c -5.87  -3.98
iter:  23 16:47:10  -185.065726c -6.26  -3.77
iter:  24 16:50:19  -185.065793c -6.84  -3.99
iter:  25 16:53:26  -185.065895c -7.07  -4.21c
iter:  26 16:56:37  -185.065901c -7.32  -4.27c
iter:  27 16:59:49  -185.066014c -7.25  -4.31c
iter:  28 17:02:59  -185.066237c -7.26  -4.39c
iter:  29 17:06:10  -185.065949c -7.26  -4.34c
iter:  30 17:09:20  -185.066112c -7.45c -4.29c

Converged after 30 iterations.

Dipole moment: (-26.660136, -0.047404, -0.029520) |e|*Ang

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

Kinetic:       -323.811780
Potential:      +53.442530
External:        +0.000000
XC:             +91.272993
Entropy (-ST):   -3.429987
Local:           -4.254861
--------------------------
Free energy:   -186.781106
Extrapolated:  -185.066112

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44771    1.44960
  0   476     -0.43797    1.40989
  0   477     -0.42078    1.33597
  0   478     -0.40718    1.27432

  1   475     -0.38016    1.14540
  1   476     -0.37058    1.09822
  1   477     -0.34585    0.97489
  1   478     -0.33017    0.89685


Fermi level: -0.35087

No gap

Forces in eV/Ang:
  0 Au    0.02523   -0.01990   -0.21571
  1 Pd    0.03869    0.07883    0.01388
  2 Au   -0.00528   -0.01326   -0.16969
  3 Pd    0.01117    0.06120    0.04674
  4 Pd    0.01528    0.02627   -0.09799
  5 Pd   -0.04051   -0.00246   -0.05550
  6 Pd   -0.02338    0.01628   -0.05159
  7 Pd    0.02586   -0.03423   -0.13284
  8 Pd   -0.03624    0.04022    0.05788
  9 Pd   -0.04026    0.05709    0.12633
 10 Pd    0.02444   -0.03955    0.07580
 11 Pd   -0.00498    0.02592    0.08708
 12 Au    0.00058    0.00073    0.14022
 13 Pd   -0.00959    0.00587   -0.04147
 14 Au   -0.03014   -0.03420    0.13587
 15 Pd   -0.02754    0.02288   -0.03681
 16 Pd   -0.00326   -0.00153    0.05239
 17 Pd   -0.00935   -0.08700   -0.08611
 18 Pd    0.00849   -0.00415    0.04359
 19 Pd    0.01296   -0.04809   -0.05094
 20 Pd   -0.04562    0.03005   -0.19517
 21 Pd    0.01720   -0.05537    0.00613
 22 Au    0.04671    0.12884   -0.16453
 23 Pd   -0.03778   -0.07390   -0.02870
 24 Pd   -0.03126   -0.11239    0.10407
 25 Au   -0.14940    0.15768    0.12312
 26 Pd    0.02725   -0.17635    0.05009
 27 Pd    0.16775    0.05350    0.07655
 28 Au   -0.01721   -0.00458    0.19872
 29 Pd    0.01315    0.01297   -0.07039
 30 Pd   -0.01161    0.03714    0.02476
 31 Pd    0.02876   -0.01275    0.01712
 32 Pd    0.02647   -0.00491   -0.02201
 33 Pd   -0.02685    0.05930   -0.06139
 34 Pd   -0.05348   -0.00259   -0.04507
 35 Pd   -0.02159    0.08386   -0.04077
 36 Pd    0.01461    0.07970   -0.12757
 37 Pd    0.03719   -0.03474   -0.07159
 38 Au    0.01042    0.01774   -0.05784
 39 Au   -0.03105   -0.05708   -0.02274
 40 Pd   -0.04806    0.03673    0.03180
 41 Pd   -0.05900    0.09956    0.03421
 42 Au    0.05765   -0.15897    0.17555
 43 Pd    0.09958    0.07151    0.03227
 44 Au    0.00654   -0.01667    0.13304
 45 Pd   -0.01588   -0.03058   -0.04435
 46 Pd    0.02377   -0.01784   -0.02889
 47 Pd    0.03362    0.00371    0.03267
 48 Pd    0.00897    0.01811   -0.01969
 49 Pd    0.01671   -0.08343   -0.09000
 50 Pd   -0.00784    0.03658    0.02411
 51 Pd   -0.01688   -0.03913   -0.02630
 52 Au   -0.11514    0.00587   -0.14605
 53 Pd   -0.00650   -0.01516   -0.01541
 54 Au    0.12760    0.04730   -0.04877
 55 Pd    0.01986   -0.06948   -0.01299
 56 Pd    0.03212   -0.00861    0.02078
 57 Pd   -0.12719    0.01613   -0.00055
 58 Pd   -0.01896   -0.14704    0.05206
 59 Pd    0.12867    0.06615    0.06096
 60 Au    0.02837    0.04775    0.20739
 61 Pd   -0.03760   -0.01970   -0.02054
 62 Pd   -0.01473    0.00195    0.08207
 63 Pd   -0.02069   -0.02063   -0.02903

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.681627    0.017704    9.901149    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124520    2.498408   10.010528    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.565252   -0.000071    9.926395    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.966895    2.481512   10.015482    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.347757    3.297134   12.308219    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.936593    0.847138   12.335568    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539694    3.282639   12.318607    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.145198    0.857586   12.311537    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.569903    1.662364   14.625214    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954770    4.083767   14.599698    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368220    1.652710   14.635962    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.785084    4.089630   14.616296    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.238388    4.914821   17.014329    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.804051    2.442511   16.935998    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.372905    4.912073   17.015987    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.943176    2.445402   16.940467    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.538596    4.911871   10.019982    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.947994    7.335940    9.969170    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375402    4.912633   10.017590    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.808224    7.329890    9.985702    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.223650    8.170195   12.300267    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799625    5.726458   12.325512    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.392549    8.170554   12.301397    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.953169    5.690183   12.320943    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.365109    6.525159   14.631581    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.826776    8.999296   14.642817    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.229894    6.531220   14.616051    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.649158    9.013754   14.634773    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.374752    0.000123   17.018162    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637838    7.370352   16.932571    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549537    0.010275   16.961375    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.807868    7.374542   16.962475    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.383421    0.006609    9.974059    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.781555    2.469024    9.973244    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.852419    0.004166    9.967049    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285941    2.476372    9.989109    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.724715    3.299201   12.290119    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.294551    0.839369   12.313896    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.227510    3.303887   12.308176    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.779241    0.839466   12.315241    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.198820    1.639483   14.665224    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.639138    4.121237   14.628489    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.694819    1.668725   14.628465    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.129783    4.114634   14.606537    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.516653    4.911565   17.016005    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.130183    2.463311   16.955653    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.706976    4.915733   16.941216    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.278679    2.464838   16.960502    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215940    4.929928    9.998118    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635660    7.341616    9.984312    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.705523    4.919278   10.013347    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.119588    7.353804    9.975352    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.540311    8.164168   12.301660    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119886    5.694407   12.323780    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.025592    8.168428   12.315042    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635119    5.727153   12.324168    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052527    6.539843   14.641323    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.469283    9.006604   14.663496    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.535406    6.539077   14.631499    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.929982    9.002168   14.651354    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.690506   -0.004513   17.065603    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.943065    7.383371   16.943309    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860551   -0.001485   16.952449    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.118479    7.366571   16.935511    ( 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 17:13:53  -187.117736  -2.19
iter:   2 17:17:00  -187.840614  -2.30  -2.19
iter:   3 17:20:11  -187.324427  -2.54  -2.13
iter:   4 17:23:19  -185.223004  -3.34  -2.15
iter:   5 17:26:26  -185.161887  -4.02  -2.83
iter:   6 17:29:29  -185.144296c -4.15  -2.96
iter:   7 17:32:38  -185.136971c -4.67  -3.05
iter:   8 17:35:50  -185.129843c -4.44  -3.17
iter:   9 17:39:01  -185.128150c -4.96  -3.33
iter:  10 17:42:07  -185.130986c -5.42  -3.43
iter:  11 17:45:15  -185.128888c -5.38  -3.40
iter:  12 17:48:22  -185.127567c -5.59  -3.43
iter:  13 17:51:25  -185.127099c -5.48  -3.64
iter:  14 17:54:29  -185.127125c -6.07  -3.75
iter:  15 17:57:35  -185.126994c -6.39  -3.84
iter:  16 18:00:42  -185.127127c -6.32  -3.86
iter:  17 18:03:50  -185.126778c -6.19  -3.96
iter:  18 18:06:57  -185.126860c -6.38  -3.82
iter:  19 18:10:04  -185.126666c -6.78  -4.17c
iter:  20 18:13:11  -185.126662c -6.87  -4.27c
iter:  21 18:16:21  -185.126645c -7.22  -4.36c
iter:  22 18:19:52  -185.126744c -7.14  -4.41c
iter:  23 18:23:21  -185.126624c -7.52c -4.44c

Converged after 23 iterations.

Dipole moment: (-25.250989, -0.045297, -0.034726) |e|*Ang

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

Kinetic:       -329.765009
Potential:      +58.357401
External:        +0.000000
XC:             +92.299810
Entropy (-ST):   -3.430144
Local:           -4.303754
--------------------------
Free energy:   -186.841696
Extrapolated:  -185.126624

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45174    1.44630
  0   476     -0.44229    1.40767
  0   477     -0.42535    1.33468
  0   478     -0.41097    1.26940

  1   475     -0.38559    1.14819
  1   476     -0.37477    1.09489
  1   477     -0.34952    0.96893
  1   478     -0.33364    0.88997


Fermi level: -0.35573

No gap

Forces in eV/Ang:
  0 Au    0.02310   -0.01446   -0.12118
  1 Pd    0.02664   -0.01414   -0.05281
  2 Au   -0.01968   -0.00057   -0.10792
  3 Pd   -0.00926   -0.00480   -0.01405
  4 Pd    0.07398   -0.05292    0.02152
  5 Pd   -0.00668   -0.05470   -0.06466
  6 Pd   -0.00859   -0.02774    0.01999
  7 Pd   -0.03288   -0.06098   -0.10357
  8 Pd   -0.05942   -0.01006    0.00868
  9 Pd    0.01080    0.01825    0.14738
 10 Pd    0.01077   -0.01967    0.03096
 11 Pd   -0.01908   -0.00240    0.10122
 12 Au   -0.03570   -0.01112    0.09875
 13 Pd   -0.02325    0.03455    0.01801
 14 Au   -0.00367   -0.02378    0.08993
 15 Pd    0.00191    0.03598    0.01095
 16 Pd   -0.00492    0.01866   -0.02639
 17 Pd    0.01213   -0.01933   -0.04812
 18 Pd    0.02243    0.01905   -0.02167
 19 Pd   -0.01559    0.00789   -0.07230
 20 Pd   -0.00390    0.04858   -0.04263
 21 Pd   -0.02300    0.02393    0.02514
 22 Au   -0.04285    0.05611   -0.05325
 23 Pd    0.00226    0.10020    0.01218
 24 Pd    0.00867    0.01369    0.03211
 25 Au   -0.03188   -0.00425    0.00963
 26 Pd   -0.04882    0.03432    0.03236
 27 Pd   -0.00038    0.01619    0.01254
 28 Au   -0.00044    0.00473    0.14641
 29 Pd   -0.00357    0.01457   -0.03098
 30 Pd   -0.01904    0.00807    0.02637
 31 Pd    0.00302   -0.00945   -0.00358
 32 Pd   -0.00375   -0.01031   -0.00916
 33 Pd    0.00640    0.02490   -0.03325
 34 Pd   -0.01067    0.00664   -0.02084
 35 Pd   -0.01935    0.02269   -0.05101
 36 Pd   -0.03422   -0.05939    0.05942
 37 Pd    0.02410   -0.02968   -0.05847
 38 Au   -0.02912   -0.10660    0.00480
 39 Au    0.02283    0.01285   -0.01332
 40 Pd    0.02736    0.02142   -0.05848
 41 Pd    0.00454   -0.06551    0.03598
 42 Au    0.00422   -0.01808    0.02611
 43 Pd    0.00674   -0.03898    0.06018
 44 Au    0.02579   -0.01453    0.10281
 45 Pd   -0.02025   -0.01311   -0.00913
 46 Pd    0.01368   -0.02948    0.00200
 47 Pd    0.02516    0.00595    0.02854
 48 Pd   -0.00059   -0.00836   -0.05145
 49 Pd    0.02904   -0.01405   -0.06574
 50 Pd   -0.00909    0.04297   -0.05577
 51 Pd   -0.02096   -0.01963   -0.04621
 52 Au    0.03909    0.01144    0.00142
 53 Pd   -0.00505    0.08179   -0.00497
 54 Au    0.01342    0.01737   -0.04801
 55 Pd    0.02857    0.04453   -0.01419
 56 Pd    0.02950    0.02234   -0.04086
 57 Pd   -0.00783    0.00540   -0.01794
 58 Pd    0.01226   -0.00096    0.00285
 59 Pd    0.06276    0.00341   -0.02571
 60 Au    0.01771    0.00571    0.14113
 61 Pd   -0.00514   -0.01867    0.00009
 62 Pd   -0.00792   -0.00459    0.06766
 63 Pd   -0.00976   -0.00447    0.00733

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.682990    0.017284    9.867552    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129535    2.503636   10.005269    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.565479   -0.000543    9.898805    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.966981    2.485481   10.016817    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.354427    3.293395   12.307148    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.931985    0.843177   12.327676    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537874    3.280212   12.319903    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.144469    0.853084   12.293512    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.564576    1.665028   14.627067    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954555    4.086452   14.618694    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369286    1.650658   14.642494    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.781173    4.089386   14.630043    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.236477    4.913402   17.038724    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801659    2.445468   16.935448    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.371027    4.907657   17.039297    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.940832    2.449379   16.939652    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.537719    4.913927   10.020395    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.948076    7.326670    9.956791    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378354    4.914751   10.018084    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.807977    7.324613    9.973121    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.222819    8.174975   12.287051    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797540    5.727092   12.329976    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.390097    8.179260   12.287829    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.951728    5.696016   12.322164    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.363905    6.520415   14.638585    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.821783    9.002093   14.648751    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226070    6.527990   14.619701    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.655839    9.017830   14.638787    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.373890    0.000621   17.050936    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638247    7.372429   16.924384    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.547841    0.013610   16.966802    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.810471    7.373217   16.963899    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.384416    0.005886    9.969212    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.779916    2.475364    9.964003    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.848028    0.005439    9.959189    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283064    2.483997    9.979997    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.723283    3.296429   12.291023    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.300067    0.836824   12.303827    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.225484    3.293680   12.306099    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.779353    0.841820   12.312651    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.199117    1.643499   14.662188    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.638635    4.118589   14.633587    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.696201    1.665227   14.636427    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.134602    4.113855   14.612190    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.517526    4.908812   17.040913    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.128135    2.461391   16.953756    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.710003    4.911478   16.939552    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.282389    2.466588   16.966344    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.216252    4.931129    9.990612    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.640174    7.333798    9.971277    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704485    4.926482   10.008329    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116190    7.347973    9.965696    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.542085    8.162696   12.295795    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.118902    5.700055   12.323485    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.027988    8.169440   12.307141    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.639601    5.730141   12.322786    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057334    6.540980   14.637494    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464308    9.007348   14.664597    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.535939    6.533019   14.633150    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.938637    9.003607   14.651843    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.692286   -0.002888   17.103440    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.939494    7.381661   16.941885    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.858599   -0.002198   16.963912    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.116301    7.364739   16.933877    ( 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 18:28:23  -186.365274  -2.44
iter:   2 18:31:50  -188.085321  -2.38  -2.24
iter:   3 18:35:13  -186.252487  -2.68  -2.13
iter:   4 18:38:37  -185.190574  -3.64  -2.31
iter:   5 18:42:02  -185.173044  -4.26  -3.01
iter:   6 18:45:25  -185.164209c -4.40  -3.08
iter:   7 18:48:48  -185.160942c -4.81  -3.24
iter:   8 18:52:10  -185.158948c -5.03  -3.37
iter:   9 18:55:32  -185.159639c -5.56  -3.48
iter:  10 18:58:58  -185.159324c -5.63  -3.51
iter:  11 19:02:20  -185.158147c -5.58  -3.47
iter:  12 19:05:43  -185.157892c -5.78  -3.74
iter:  13 19:09:05  -185.157580c -6.12  -3.82
iter:  14 19:12:28  -185.157545c -6.34  -3.93
iter:  15 19:15:50  -185.157518c -6.50  -4.04c
iter:  16 19:19:13  -185.157325c -6.47  -4.11c
iter:  17 19:22:38  -185.157220c -6.57  -3.90
iter:  18 19:26:04  -185.157190c -7.08  -4.31c
iter:  19 19:29:31  -185.157157c -7.23  -4.37c
iter:  20 19:32:58  -185.157192c -6.96  -4.46c
iter:  21 19:36:26  -185.157211c -7.52c -4.61c

Converged after 21 iterations.

Dipole moment: (-25.356820, -0.247482, -0.037075) |e|*Ang

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

Kinetic:       -336.804674
Potential:      +64.150846
External:        +0.000000
XC:             +93.536665
Entropy (-ST):   -3.424431
Local:           -4.327833
--------------------------
Free energy:   -186.869427
Extrapolated:  -185.157211

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45614    1.44521
  0   476     -0.44740    1.40950
  0   477     -0.42741    1.32306
  0   478     -0.41577    1.27001

  1   475     -0.38945    1.14425
  1   476     -0.37917    1.09360
  1   477     -0.35385    0.96730
  1   478     -0.33695    0.88332


Fermi level: -0.36040

No gap

Forces in eV/Ang:
  0 Au   -0.00624   -0.00273   -0.05566
  1 Pd   -0.01456   -0.03478   -0.04870
  2 Au   -0.00857   -0.01381   -0.05516
  3 Pd   -0.00802   -0.02401   -0.02043
  4 Pd    0.00016   -0.01122    0.07960
  5 Pd    0.00955   -0.04217   -0.03253
  6 Pd    0.02678    0.00808    0.04813
  7 Pd   -0.04166   -0.05277   -0.04366
  8 Pd   -0.02248   -0.05738   -0.04410
  9 Pd    0.02176   -0.00201    0.03896
 10 Pd   -0.01741   -0.03527    0.00454
 11 Pd    0.01181    0.00650    0.04601
 12 Au   -0.00870    0.00233    0.02553
 13 Pd   -0.00348    0.00217    0.04265
 14 Au    0.01109    0.02439    0.05884
 15 Pd    0.01306   -0.00846    0.04132
 16 Pd    0.00144    0.00723   -0.01938
 17 Pd    0.00673    0.04282   -0.02603
 18 Pd    0.00889    0.00864   -0.01238
 19 Pd   -0.00941    0.04090   -0.04363
 20 Pd   -0.00621    0.02476    0.00902
 21 Pd    0.00351    0.03015    0.01279
 22 Au    0.00016   -0.00069   -0.01407
 23 Pd    0.03365    0.03786    0.03209
 24 Pd    0.01823    0.05976   -0.00509
 25 Au    0.00819   -0.02643   -0.04565
 26 Pd   -0.02438    0.06263    0.00285
 27 Pd   -0.06223    0.01241   -0.01411
 28 Au    0.00506    0.01056    0.03948
 29 Pd   -0.00855   -0.00538   -0.01091
 30 Pd   -0.00598   -0.00832    0.00784
 31 Pd   -0.02251   -0.00450    0.00119
 32 Pd   -0.01622   -0.00225   -0.00976
 33 Pd    0.01325   -0.01001   -0.01703
 34 Pd    0.02328   -0.00156   -0.00084
 35 Pd    0.01210   -0.01950   -0.02861
 36 Pd   -0.02698   -0.04583    0.05325
 37 Pd    0.01618   -0.02223   -0.05383
 38 Au    0.00072    0.01758    0.01693
 39 Au    0.01669   -0.03859   -0.01348
 40 Pd    0.04872   -0.03809   -0.02538
 41 Pd   -0.01471   -0.04367    0.01543
 42 Au   -0.01567   -0.03173   -0.03679
 43 Pd   -0.01937   -0.03352    0.03376
 44 Au    0.00600    0.01312    0.04850
 45 Pd   -0.00679   -0.00384    0.02989
 46 Pd   -0.01079   -0.00096    0.00673
 47 Pd   -0.01089   -0.01421    0.01657
 48 Pd   -0.00278   -0.01878    0.00262
 49 Pd   -0.00816    0.04691   -0.03878
 50 Pd    0.00012   -0.01758   -0.03708
 51 Pd    0.01282    0.02422   -0.03419
 52 Au    0.02879    0.04822    0.01745
 53 Pd    0.00627    0.02382   -0.00674
 54 Au   -0.01358    0.03656   -0.02769
 55 Pd   -0.04064    0.00461   -0.00272
 56 Pd   -0.01220    0.00926   -0.04305
 57 Pd    0.05398    0.02805    0.00640
 58 Pd    0.02068    0.05116    0.01281
 59 Pd    0.00198    0.00547   -0.00494
 60 Au   -0.00785   -0.02407    0.03560
 61 Pd    0.01994   -0.00183    0.00744
 62 Pd    0.00823    0.00604   -0.00309
 63 Pd   -0.00101    0.00252    0.00976

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.682539    0.016830    9.846741    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129571    2.502539    9.998171    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.564828   -0.002676    9.880769    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.966320    2.484844   10.015604    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.355704    3.291926   12.315328    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.931001    0.837287   12.321003    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540505    3.281094   12.325576    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.139825    0.845343   12.281194    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.560367    1.659395   14.622635    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956546    4.087588   14.629751    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367530    1.645198   14.645986    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.781482    4.090507   14.640417    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.235370    4.913385   17.051464    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800634    2.446256   16.939836    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.371410    4.909130   17.056054    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.941191    2.449383   16.943974    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.537618    4.915264   10.019287    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.948597    7.327812    9.948401    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380310    4.916255   10.017702    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.807164    7.327007    9.963340    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.221195    8.179421   12.281378    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797875    5.730036   12.332959    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.390656    8.183064   12.279640    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.954983    5.700146   12.326188    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.365199    6.524534   14.641350    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.819660    9.001865   14.646562    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222783    6.531837   14.621459    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.652581    9.021398   14.639262    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.373992    0.002029   17.068550    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637548    7.372412   16.919466    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.546655    0.014167   16.969740    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.808899    7.372147   16.964921    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.383130    0.005468    9.965915    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.780493    2.476821    9.958029    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.848837    0.005572    9.955801    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283627    2.485100    9.973223    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.720145    3.291677   12.295383    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.304326    0.833134   12.293178    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.225531    3.294405   12.306624    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.780670    0.836774   12.309868    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204345    1.640174   14.659359    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.635687    4.114549   14.637281    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.695358    1.658111   14.636498    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.135136    4.110949   14.617926    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.518170    4.909511   17.056657    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.126676    2.460024   16.956509    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.709824    4.910061   16.939347    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.282344    2.465369   16.970630    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.216143    4.929592    9.988806    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.640509    7.335984    9.961309    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704183    4.926626   10.003028    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116730    7.348698    9.958056    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.544229    8.168171   12.293828    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119348    5.703432   12.322408    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.028498    8.174795   12.300809    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635765    5.730094   12.322026    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057448    6.542039   14.631529    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.467873    9.011365   14.666259    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538327    6.535381   14.636066    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.942618    9.005650   14.652728    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.691953   -0.004877   17.122820    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.940278    7.380898   16.942015    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.858867   -0.001578   16.967678    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.115247    7.364166   16.933957    ( 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 19:41:28  -185.675346  -2.78
iter:   2 19:44:50  -185.512928  -2.83  -2.45
iter:   3 19:48:15  -185.495224c -3.49  -2.65
iter:   4 19:51:38  -185.189014c -4.03  -2.53
iter:   5 19:55:02  -185.178554c -4.82  -3.10
iter:   6 19:58:33  -185.173267c -4.71  -3.25
iter:   7 20:01:59  -185.171918c -5.12  -3.41
iter:   8 20:05:24  -185.171414c -5.36  -3.53
iter:   9 20:08:47  -185.171209c -6.01  -3.63
iter:  10 20:12:13  -185.171188c -5.73  -3.68
iter:  11 20:15:38  -185.172630c -5.79  -3.73
iter:  12 20:19:01  -185.170902c -6.16  -3.72
iter:  13 20:22:24  -185.170844c -6.61  -4.02c
iter:  14 20:25:51  -185.170739c -6.75  -4.08c
iter:  15 20:29:15  -185.170715c -6.76  -4.17c
iter:  16 20:32:45  -185.170507c -6.85  -4.23c
iter:  17 20:36:11  -185.170627c -7.07  -4.36c
iter:  18 20:39:35  -185.170431c -7.19  -4.38c
iter:  19 20:43:04  -185.170489c -7.53c -4.45c

Converged after 19 iterations.

Dipole moment: (-25.815042, -0.341234, -0.039575) |e|*Ang

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

Kinetic:       -342.305452
Potential:      +68.766000
External:        +0.000000
XC:             +94.416127
Entropy (-ST):   -3.420084
Local:           -4.337122
--------------------------
Free energy:   -186.880531
Extrapolated:  -185.170489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45948    1.44605
  0   476     -0.45145    1.41336
  0   477     -0.42895    1.31593
  0   478     -0.41990    1.27467

  1   475     -0.39116    1.13729
  1   476     -0.38203    1.09227
  1   477     -0.35681    0.96646
  1   478     -0.33933    0.87963


Fermi level: -0.36352

No gap

Forces in eV/Ang:
  0 Au   -0.00694    0.00419   -0.02842
  1 Pd   -0.01013   -0.02110   -0.00451
  2 Au   -0.00827    0.00400   -0.01744
  3 Pd   -0.00575   -0.01134    0.00490
  4 Pd   -0.00444   -0.01148    0.05254
  5 Pd   -0.00666    0.00419   -0.02436
  6 Pd    0.00333    0.00191    0.01803
  7 Pd   -0.00532    0.00296   -0.04174
  8 Pd   -0.00005   -0.02579   -0.02959
  9 Pd    0.01067   -0.00661    0.02812
 10 Pd   -0.00484   -0.02144    0.00165
 11 Pd    0.01143   -0.00088    0.02809
 12 Au    0.00781    0.00638   -0.01140
 13 Pd    0.00538   -0.00782    0.02678
 14 Au    0.00484    0.02009    0.02117
 15 Pd    0.00293   -0.01059    0.02476
 16 Pd    0.00763   -0.00510    0.01017
 17 Pd   -0.00091    0.03492   -0.00431
 18 Pd   -0.00501   -0.00524    0.01507
 19 Pd   -0.00047    0.02275   -0.02153
 20 Pd    0.01364   -0.00623   -0.00436
 21 Pd    0.00032    0.02273   -0.00200
 22 Au   -0.00463   -0.03614   -0.01074
 23 Pd    0.01860    0.01640    0.01741
 24 Pd    0.01117    0.03293   -0.00451
 25 Au    0.00866   -0.02190   -0.01940
 26 Pd    0.00642    0.02979   -0.00096
 27 Pd   -0.02114   -0.00759   -0.00995
 28 Au    0.00386   -0.01014   -0.02323
 29 Pd    0.00126   -0.00567    0.00049
 30 Pd   -0.00652   -0.01445   -0.00516
 31 Pd   -0.01452    0.00931    0.00837
 32 Pd   -0.00886    0.01332   -0.02796
 33 Pd    0.00485   -0.01746    0.01994
 34 Pd    0.01915    0.00419   -0.01743
 35 Pd    0.01408   -0.01991   -0.00717
 36 Pd    0.01640   -0.00772    0.01634
 37 Pd   -0.00100    0.01316   -0.04086
 38 Au   -0.02152   -0.00866    0.01310
 39 Au    0.01466    0.03898   -0.00373
 40 Pd    0.01026   -0.02220   -0.01116
 41 Pd   -0.00889   -0.01344    0.01833
 42 Au   -0.00314   -0.00277   -0.02119
 43 Pd   -0.01508   -0.01382    0.01635
 44 Au   -0.00414    0.01027    0.00209
 45 Pd   -0.00103   -0.00341    0.01924
 46 Pd   -0.01352    0.01413    0.00300
 47 Pd   -0.01233   -0.01726    0.00455
 48 Pd   -0.00185   -0.00149    0.01480
 49 Pd   -0.01220    0.02812   -0.00614
 50 Pd    0.00413   -0.02355    0.00283
 51 Pd    0.01665    0.02098   -0.01101
 52 Au    0.02293   -0.01109    0.01894
 53 Pd    0.00035   -0.00134   -0.00237
 54 Au   -0.02832   -0.03055    0.00484
 55 Pd   -0.01097    0.02685   -0.01027
 56 Pd   -0.01610    0.01086   -0.03601
 57 Pd    0.01744    0.00869    0.02433
 58 Pd   -0.00002    0.03136    0.00694
 59 Pd   -0.01047   -0.00657    0.00176
 60 Au   -0.00395   -0.01743   -0.01680
 61 Pd    0.01131    0.00572    0.02001
 62 Pd    0.00748    0.00250   -0.01334
 63 Pd   -0.00625    0.00713    0.00338

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.681873    0.016986    9.835061    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128702    2.499975    9.995516    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.563352   -0.002826    9.871725    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.965411    2.483631   10.016251    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356027    3.289917   12.323784    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.929495    0.835928   12.315111    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541394    3.281571   12.329135    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.137897    0.842996   12.270636    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.558558    1.654713   14.618076    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958207    4.087629   14.638396    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366707    1.640403   14.647962    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.782968    4.090914   14.648257    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.235897    4.914182   17.054956    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800861    2.445678   16.944334    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.371880    4.911784   17.064878    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.941472    2.448381   16.948181    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.538560    4.915024   10.020644    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.948613    7.331980    9.944644    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380354    4.916019   10.019859    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.806896    7.330376    9.957065    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.222148    8.180324   12.277370    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798032    5.733504   12.333652    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.390346    8.180711   12.274325    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958020    5.703384   12.329385    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.366827    6.529157   14.642574    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.818709    9.000270   14.644512    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222729    6.535498   14.622442    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.650347    9.021880   14.638798    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.374385    0.001028   17.072511    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637622    7.371844   16.917475    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.545248    0.012734   16.970165    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.806790    7.372942   16.966423    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381808    0.007030    9.961106    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.781117    2.475506    9.958445    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.851105    0.006172    9.952123    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285363    2.483556    9.969861    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.721418    3.289739   12.297953    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.305756    0.833417   12.283955    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.222579    3.292985   12.308044    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.782855    0.840178   12.308363    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.206849    1.636759   14.657034    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633208    4.112173   14.641213    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.695262    1.654296   14.635385    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.134161    4.108726   14.622284    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.518022    4.910853   17.062704    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.125888    2.458855   16.959362    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708241    4.911263   16.939465    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281121    2.462787   16.972795    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215942    4.929074    9.989867    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.639263    7.339568    9.956734    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704533    4.924055   10.001900    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118843    7.351281    9.954130    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.547049    8.168297   12.294582    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119430    5.704514   12.321631    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.026094    8.172678   12.299100    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633606    5.733305   12.320247    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.055763    6.543838   14.625086    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.469985    9.013770   14.669800    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538862    6.538920   14.638247    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.943793    9.005932   14.653571    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.691704   -0.007274   17.128072    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.941666    7.381169   16.944558    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859775   -0.001083   16.967969    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.113902    7.364772   16.934239    ( 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 20:48:03  -185.370582  -3.13
iter:   2 20:51:25  -185.334966  -3.26  -2.67
iter:   3 20:54:48  -185.370012c -3.76  -2.78
iter:   4 20:58:08  -185.181815c -4.27  -2.66
iter:   5 21:01:29  -185.178336c -5.12  -3.29
iter:   6 21:04:52  -185.176252c -5.13  -3.47
iter:   7 21:08:15  -185.175409c -5.37  -3.62
iter:   8 21:11:36  -185.175297c -5.89  -3.75
iter:   9 21:14:53  -185.175736c -6.28  -3.81
iter:  10 21:18:13  -185.175185c -6.17  -3.80
iter:  11 21:21:37  -185.175297c -6.11  -3.80
iter:  12 21:25:02  -185.175170c -6.44  -4.05c
iter:  13 21:28:21  -185.175118c -6.92  -4.16c
iter:  14 21:31:41  -185.175128c -7.14  -4.21c
iter:  15 21:34:58  -185.175328c -6.83  -4.29c
iter:  16 21:38:23  -185.174931c -6.90  -4.19c
iter:  17 21:41:46  -185.175033c -7.26  -4.26c
iter:  18 21:45:07  -185.175005c -7.57c -4.57c

Converged after 18 iterations.

Dipole moment: (-25.843044, -0.224632, -0.039325) |e|*Ang

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

Kinetic:       -344.160982
Potential:      +70.284913
External:        +0.000000
XC:             +94.757668
Entropy (-ST):   -3.417865
Local:           -4.347671
--------------------------
Free energy:   -186.883938
Extrapolated:  -185.175005

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46140    1.44867
  0   476     -0.45337    1.41604
  0   477     -0.42917    1.31119
  0   478     -0.42186    1.27782

  1   475     -0.39195    1.13496
  1   476     -0.38312    1.09137
  1   477     -0.35810    0.96657
  1   478     -0.34027    0.87799


Fermi level: -0.36479

No gap

Forces in eV/Ang:
  0 Au    0.00028   -0.00415   -0.02011
  1 Pd   -0.00347   -0.00295   -0.00262
  2 Au   -0.00373    0.00417   -0.01466
  3 Pd    0.00170    0.00359    0.00864
  4 Pd   -0.02041    0.01929    0.02777
  5 Pd    0.00760   -0.00047   -0.00848
  6 Pd    0.00338    0.01277    0.00977
  7 Pd   -0.00154   -0.00335   -0.00645
  8 Pd    0.00987   -0.00271   -0.00550
  9 Pd    0.00251   -0.00172    0.01058
 10 Pd   -0.00393    0.00072    0.00456
 11 Pd    0.00188    0.00390    0.00824
 12 Au    0.00109    0.00402   -0.01392
 13 Pd    0.00351   -0.00669    0.01391
 14 Au    0.00389    0.00581    0.00398
 15 Pd   -0.00262   -0.01097    0.00955
 16 Pd    0.00867   -0.00030    0.01850
 17 Pd   -0.00215    0.01356   -0.00160
 18 Pd   -0.00568   -0.00719    0.02705
 19 Pd    0.00047    0.00540   -0.01451
 20 Pd   -0.00778    0.00004   -0.00642
 21 Pd    0.00774   -0.00819    0.00101
 22 Au    0.00878   -0.00024   -0.00294
 23 Pd    0.00187   -0.02249    0.01465
 24 Pd    0.00398   -0.00276    0.00338
 25 Au    0.00666   -0.00622   -0.03131
 26 Pd    0.00839   -0.00030   -0.00582
 27 Pd   -0.00432   -0.00835   -0.01645
 28 Au   -0.00521   -0.00640   -0.03046
 29 Pd    0.00151   -0.00276    0.00901
 30 Pd   -0.00089   -0.00839   -0.01202
 31 Pd    0.00020    0.00593    0.01211
 32 Pd    0.00253    0.00376   -0.00704
 33 Pd   -0.00147   -0.00190    0.01569
 34 Pd    0.00137   -0.00076   -0.01253
 35 Pd    0.00383    0.00004    0.00182
 36 Pd   -0.00141    0.02028    0.00506
 37 Pd    0.00549    0.00227   -0.00822
 38 Au    0.01664    0.03477    0.01055
 39 Au   -0.01498   -0.03337   -0.00416
 40 Pd   -0.00176   -0.00288    0.00564
 41 Pd    0.00033    0.00235   -0.00737
 42 Au    0.00131    0.00866   -0.02012
 43 Pd   -0.00743    0.00740    0.00636
 44 Au   -0.00889    0.00368   -0.01530
 45 Pd    0.00057   -0.00299    0.00532
 46 Pd   -0.00403    0.01254   -0.00091
 47 Pd   -0.00440   -0.01151   -0.00273
 48 Pd   -0.00111    0.00227    0.01789
 49 Pd   -0.00114    0.00912   -0.00392
 50 Pd    0.00178   -0.00504    0.01552
 51 Pd    0.00476    0.01180    0.01023
 52 Au   -0.02055    0.00666    0.00781
 53 Pd    0.00716   -0.01564    0.00130
 54 Au    0.02384    0.02197   -0.00888
 55 Pd   -0.01150   -0.02496   -0.00998
 56 Pd   -0.00257   -0.00977    0.00193
 57 Pd   -0.00299   -0.00632   -0.01236
 58 Pd   -0.00886    0.00010    0.00739
 59 Pd   -0.00798   -0.00720   -0.01540
 60 Au   -0.00030    0.00025   -0.02920
 61 Pd   -0.00200    0.00389    0.02245
 62 Pd    0.00573   -0.00050   -0.00492
 63 Pd   -0.00363   -0.00078    0.00054

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    57.857    57.856   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    332.132   332.132   1.1% |
Hamiltonian:                                36.605     0.127   0.0% |
 Atomic:                                     7.262     4.814   0.0% |
  XC Correction:                             2.449     2.449   0.0% |
 Calculate atomic Hamiltonians:             21.704    21.704   0.1% |
 Communicate:                                0.170     0.170   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.093     0.093   0.0% |
 XC 3D grid:                                 7.246     7.246   0.0% |
LCAO initialization:                       254.730     0.430   0.0% |
 LCAO eigensolver:                          10.735     0.003   0.0% |
  Calculate projections:                     0.163     0.163   0.0% |
  DenseAtomicCorrection:                     0.173     0.173   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           1.154     1.154   0.0% |
  Potential matrix:                          9.079     9.079   0.0% |
  Sum over cells:                            0.150     0.150   0.0% |
 LCAO to grid:                             240.749   240.749   0.8% |
 Set positions (LCAO WFS):                   2.815     0.693   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.500     1.500   0.0% |
  ST tci:                                    0.504     0.504   0.0% |
  mktci:                                     0.113     0.113   0.0% |
PWDescriptor:                                0.662     0.662   0.0% |
Redistribute:                                0.080     0.080   0.0% |
SCF-cycle:                               28738.952   918.279   3.1% ||
 Davidson:                               25260.998  5821.906  19.7% |-------|
  Apply H:                                1678.673  1648.055   5.6% |-|
   HMM T:                                   30.618    30.618   0.1% |
  Subspace diag:                          3992.254     0.045   0.0% |
   calc_h_matrix:                         2516.461   837.354   2.8% ||
    Apply H:                              1679.107  1646.933   5.6% |-|
     HMM T:                                 32.174    32.174   0.1% |
   diagonalize:                            102.710   102.710   0.3% |
   rotate_psi:                            1373.038  1373.038   4.6% |-|
  calc. matrices:                         8682.123  5363.680  18.2% |------|
   Apply H:                               3318.443  3256.714  11.0% |---|
    HMM T:                                  61.729    61.729   0.2% |
  diagonalize:                            2318.075  2318.075   7.8% |--|
  rotate_psi:                             2767.968  2767.968   9.4% |---|
 Density:                                 1594.906     0.010   0.0% |
  Atomic density matrices:                   3.658     3.658   0.0% |
  Mix:                                     617.959   617.959   2.1% ||
  Multipole moments:                         0.223     0.223   0.0% |
  Pseudo density:                          973.056   973.047   3.3% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              861.990     3.613   0.0% |
  Atomic:                                  154.235    97.189   0.3% |
   XC Correction:                           57.047    57.047   0.2% |
  Calculate atomic Hamiltonians:           527.002   527.002   1.8% ||
  Communicate:                               0.877     0.877   0.0% |
  Poisson:                                   2.276     2.276   0.0% |
  XC 3D grid:                              173.986   173.986   0.6% |
 Orthonormalize:                           102.779     0.003   0.0% |
  calc_s_matrix:                            17.044    17.044   0.1% |
  inverse-cholesky:                          1.157     1.157   0.0% |
  projections:                              56.385    56.385   0.2% |
  rotate_psi_s:                             28.190    28.190   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     113.413   113.413   0.4% |
-------------------------------------------------------------------
Total:                                             29534.433 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 21:46:03 2023
