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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 13:14:30 2023
Arch:   x86_64
Pid:    70317
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: 254.18 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               
                 Au     Au    PAu    PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PAu    Pd     Au            
       Pd     Pd    PPd    PAu    Pd     Pd                 
                          Pd     Au     Pd     Pd           
               Pd    APd    APd    PAu    Pd                
                                                            
                Pd    PPd    PPd    APd    Pd               
           Pd    PPd    PPd    PPd    Au                    
                                                            
            Pd     Pd     Pd     Pd                         
       Au     Pd     Pd     Au                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 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 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 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 Au    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 Au     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 Pd    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 Au     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 Au     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 Pd    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 Au    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 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 Au     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 Au    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 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     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 Au    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 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 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 13:23:21  -240.607499
iter:   2 13:26:32  -223.036612  -1.30  -1.20
iter:   3 13:29:28  -209.251405  -1.40  -1.27
iter:   4 13:32:33  -202.340270  -0.68  -1.35
iter:   5 13:35:31  -197.972007  -1.46  -1.63
iter:   6 13:38:35  -190.034264  -2.00  -1.73
iter:   7 13:41:35  -187.669626  -2.24  -1.84
iter:   8 13:44:31  -186.898694  -2.40  -1.93
iter:   9 13:47:40  -186.344552  -2.55  -2.02
iter:  10 13:50:38  -186.268627  -2.77  -2.10
iter:  11 13:53:51  -186.192324c -3.17  -2.18
iter:  12 13:56:50  -185.792776c -3.07  -2.22
iter:  13 13:59:59  -185.605363  -2.98  -2.36
iter:  14 14:03:00  -185.497483c -3.19  -2.51
iter:  15 14:06:12  -185.466296c -4.01  -2.69
iter:  16 14:09:15  -185.448112c -4.21  -2.75
iter:  17 14:12:25  -185.453753c -4.24  -2.82
iter:  18 14:15:22  -185.428390c -4.06  -2.86
iter:  19 14:18:28  -185.419427c -4.66  -3.05
iter:  20 14:21:24  -185.417548c -4.89  -3.17
iter:  21 14:24:27  -185.419864c -4.86  -3.26
iter:  22 14:27:32  -185.417535c -5.03  -3.32
iter:  23 14:30:28  -185.414583c -5.31  -3.36
iter:  24 14:33:40  -185.414665c -5.80  -3.50
iter:  25 14:36:39  -185.414237c -6.16  -3.54
iter:  26 14:39:47  -185.414187c -6.17  -3.59
iter:  27 14:42:46  -185.414568c -5.70  -3.64
iter:  28 14:46:15  -185.414300c -6.16  -3.75
iter:  29 14:49:23  -185.414264c -6.36  -3.72
iter:  30 14:52:49  -185.414276c -6.56  -3.83
iter:  31 14:55:48  -185.414076c -6.42  -3.92
iter:  32 14:58:43  -185.414034c -6.75  -4.03c
iter:  33 15:01:51  -185.414013c -7.02  -4.19c
iter:  34 15:04:51  -185.413873c -6.84  -4.30c
iter:  35 15:07:52  -185.413960c -6.97  -4.30c
iter:  36 15:10:56  -185.413915c -7.27  -4.34c
iter:  37 15:13:48  -185.413859c -7.64c -4.56c

Converged after 37 iterations.

Dipole moment: (-32.174444, -0.037630, -0.001968) |e|*Ang

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

Kinetic:       -317.361364
Potential:      +47.324531
External:        +0.000000
XC:             +90.566793
Entropy (-ST):   -3.476120
Local:           -4.205759
--------------------------
Free energy:   -187.151919
Extrapolated:  -185.413859

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43399    1.41351
  0   476     -0.43023    1.39781
  0   477     -0.41377    1.32635
  0   478     -0.40890    1.30442

  1   475     -0.38037    1.17007
  1   476     -0.35436    1.04163
  1   477     -0.34440    0.99188
  1   478     -0.33229    0.93145


Fermi level: -0.34603

No gap

Forces in eV/Ang:
  0 Pd    0.07896    0.18806   -0.06854
  1 Pd    0.00710   -0.03607    0.12126
  2 Pd   -0.03326    0.12425    0.06157
  3 Pd   -0.06153    0.09688    0.08895
  4 Pd    0.04130   -0.12007    0.05464
  5 Pd   -0.12345    0.07840    0.20672
  6 Pd    0.00905   -0.30174    0.02837
  7 Pd    0.07647    0.17683    0.09677
  8 Pd   -0.03201   -0.01764   -0.09650
  9 Pd   -0.01347   -0.23200   -0.24062
 10 Pd   -0.30495    0.04487   -0.39924
 11 Pd    0.03244    0.20499   -0.36190
 12 Pd    0.04221    0.11980   -0.01776
 13 Au    0.08057    0.05869    0.63385
 14 Au    0.09406    0.17191    0.44445
 15 Pd   -0.21413   -0.14815   -0.01953
 16 Pd    0.01153   -0.09539   -0.13202
 17 Pd   -0.12759   -0.05576   -0.21672
 18 Pd   -0.12392   -0.19525   -0.06445
 19 Au    0.03573    0.12011   -0.62512
 20 Pd    0.24810    0.08388    0.23889
 21 Pd    0.14900   -0.22835    0.35729
 22 Au   -0.01759    0.28264    0.22373
 23 Au    0.09509   -0.22217    0.01604
 24 Pd    0.09410    0.09652    0.09762
 25 Pd    0.08312    0.05934    0.07251
 26 Pd   -0.14065    0.02536   -0.09619
 27 Pd   -0.21726    0.09067   -0.20821
 28 Au   -0.12030   -0.16051    0.45999
 29 Pd   -0.21834    0.05778    0.05990
 30 Pd   -0.12171    0.00784   -0.10918
 31 Pd    0.09883    0.13075   -0.11646
 32 Au   -0.21219   -0.01095   -0.42141
 33 Pd   -0.07435    0.14257    0.06986
 34 Au    0.19044   -0.00307   -0.44571
 35 Pd    0.13328    0.01119    0.09297
 36 Pd   -0.05063   -0.18927    0.03483
 37 Pd    0.10660    0.18139    0.06219
 38 Pd    0.00328    0.00085    0.05740
 39 Pd   -0.06737    0.08653    0.22044
 40 Au    0.17652   -0.08624   -0.22117
 41 Pd   -0.08982   -0.07190   -0.22858
 42 Pd    0.18741    0.00060   -0.07519
 43 Pd    0.06784   -0.41749   -0.19509
 44 Au    0.02009   -0.00104    0.43643
 45 Pd   -0.00533   -0.25382   -0.07801
 46 Au   -0.20202   -0.14274    0.59934
 47 Pd    0.15756   -0.06628    0.05898
 48 Au    0.08664   -0.16432   -0.42711
 49 Pd    0.11590    0.02594    0.01961
 50 Pd    0.05741   -0.04028   -0.01163
 51 Pd   -0.02761   -0.13555   -0.07637
 52 Pd   -0.13495    0.15703    0.18173
 53 Au   -0.11857   -0.06576   -0.19366
 54 Pd   -0.11715    0.11324    0.07984
 55 Pd   -0.12805   -0.00477    0.09338
 56 Au   -0.13393    0.24165   -0.04784
 57 Pd    0.13013   -0.08245   -0.22124
 58 Pd    0.15813    0.25012    0.08336
 59 Pd    0.00974   -0.09132    0.09672
 60 Pd    0.02799   -0.01538   -0.13800
 61 Pd    0.00991    0.24467   -0.08088
 62 Pd    0.17751   -0.19639    0.05800
 63 Pd    0.12668    0.17672    0.09803

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.710167    0.018806    9.993146    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121746    2.453765   10.012126    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.536474    0.012425   10.006157    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952412    2.467060   10.008895    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381459    3.264489   12.322296    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.946220    0.826964   12.337505    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540706    3.246322   12.319669    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128683    0.836807   12.326510    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.536599    1.636484   14.624015    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957218    4.072420   14.609603    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.346835    1.642735   14.593741    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799338    4.116119   14.597475    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.219079    4.926724   16.948722    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.804151    2.463241   17.013883    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.386735    4.931936   16.994943    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.937152    2.442557   16.948545    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540953    4.905205    9.986798    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.945806    7.366540    9.978328    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.364938    4.895219    9.993555    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.799667    7.384127    9.937488    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.239668    8.199628   12.340721    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.810994    5.711033   12.352562    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.375571    8.219504   12.339205    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.968074    5.711651   12.318437    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.386739    6.562644   14.643427    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.804406    9.016298   14.640916    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.200793    6.555528   14.624046    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.611896    9.019431   14.612845    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.365299   -0.016051   16.996496    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.611789    7.377894   16.956488    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.527630    0.000784   16.939580    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.805977    7.385191   16.938851    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.356110   -0.001095    9.957859    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.788659    2.471629   10.006986    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.883787   -0.000307    9.955429    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.296835    2.458491   10.009297    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697209    3.257569   12.320316    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.294168    0.837263   12.323051    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215186    3.276581   12.322573    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.789356    0.827777   12.338876    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.232510    1.629624   14.611548    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.624640    4.088430   14.610808    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.721012    1.638308   14.626146    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.127820    4.053871   14.614157    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.541809    4.914640   16.994141    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.120503    2.431990   16.942697    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.682070    4.900470   17.010432    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.299263    2.450744   16.956396    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.223522    4.898312    9.957289    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.645212    7.374710   10.001961    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708013    4.910716    9.998837    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118275    7.358561    9.992363    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.526306    8.206943   12.335006    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.109179    5.727292   12.297466    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.040672    8.202564   12.324816    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.620817    5.733391   12.326170    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.038994    6.577157   14.628882    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.484165    9.002119   14.611541    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.555614    6.578004   14.642001    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.959539    9.001232   14.643337    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.705071   -0.001538   16.936698    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959556    7.396583   16.942410    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.882494   -0.019639   16.956298    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.133705    7.389789   16.960301    ( 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 15:19:05  -193.394338  -1.55
iter:   2 15:22:09  -189.405074  -1.65  -1.88
iter:   3 15:25:02  -186.607573  -2.54  -2.13
iter:   4 15:28:40  -187.043869  -2.87  -2.32
iter:   5 15:31:42  -185.909998  -3.22  -2.22
iter:   6 15:34:45  -185.811217  -3.40  -2.57
iter:   7 15:37:44  -185.757827c -3.84  -2.66
iter:   8 15:40:55  -185.729861c -3.70  -2.80
iter:   9 15:43:59  -185.721567c -4.01  -2.94
iter:  10 15:47:00  -185.727425c -4.53  -3.06
iter:  11 15:50:11  -185.717970c -4.95  -3.05
iter:  12 15:53:14  -185.713792c -5.20  -3.12
iter:  13 15:56:29  -185.711957c -4.77  -3.21
iter:  14 15:59:31  -185.711872c -5.21  -3.32
iter:  15 16:02:42  -185.711534c -5.22  -3.41
iter:  16 16:05:43  -185.714379c -5.56  -3.48
iter:  17 16:08:46  -185.712413c -5.54  -3.39
iter:  18 16:11:41  -185.710645c -5.62  -3.50
iter:  19 16:14:41  -185.710276c -5.68  -3.67
iter:  20 16:17:48  -185.710289c -5.85  -3.82
iter:  21 16:21:03  -185.710038c -6.30  -3.90
iter:  22 16:24:38  -185.710657c -6.15  -3.98
iter:  23 16:27:41  -185.710297c -6.31  -3.90
iter:  24 16:30:41  -185.710096c -6.89  -4.05c
iter:  25 16:33:41  -185.710152c -6.98  -4.20c
iter:  26 16:36:49  -185.710171c -6.94  -4.27c
iter:  27 16:39:49  -185.710119c -7.18  -4.37c
iter:  28 16:42:53  -185.710218c -7.28  -4.42c
iter:  29 16:45:49  -185.710198c -7.45c -4.46c

Converged after 29 iterations.

Dipole moment: (-31.041444, 1.259317, -0.005331) |e|*Ang

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

Kinetic:       -330.807999
Potential:      +58.371070
External:        +0.000000
XC:             +92.732472
Entropy (-ST):   -3.479665
Local:           -4.265909
--------------------------
Free energy:   -187.450031
Extrapolated:  -185.710198

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43841    1.40791
  0   476     -0.43406    1.38961
  0   477     -0.41938    1.32565
  0   478     -0.41383    1.30061

  1   475     -0.38275    1.15358
  1   476     -0.35749    1.02850
  1   477     -0.35092    0.99566
  1   478     -0.34272    0.95467


Fermi level: -0.35179

No gap

Forces in eV/Ang:
  0 Pd    0.06142    0.04902    0.00940
  1 Pd    0.01394    0.01256    0.05824
  2 Pd   -0.02386    0.05855    0.10227
  3 Pd   -0.03373    0.01910    0.06770
  4 Pd    0.02986   -0.06518   -0.07577
  5 Pd   -0.00851   -0.00922   -0.09854
  6 Pd   -0.00994   -0.04547   -0.06067
  7 Pd    0.03067   -0.01162    0.02759
  8 Pd   -0.02532   -0.05719    0.03032
  9 Pd   -0.00891    0.00729    0.12326
 10 Pd    0.03753   -0.02573    0.16162
 11 Pd   -0.05826   -0.07312    0.15381
 12 Pd   -0.00583    0.02533   -0.08553
 13 Au    0.01430   -0.03482    0.11946
 14 Au    0.00779    0.02171    0.14744
 15 Pd   -0.02684   -0.05253   -0.08079
 16 Pd    0.00124   -0.06524   -0.06108
 17 Pd   -0.01256   -0.03417    0.01665
 18 Pd    0.01236   -0.01882    0.00750
 19 Au   -0.01109   -0.01542   -0.12877
 20 Pd   -0.07264   -0.01217   -0.08241
 21 Pd    0.03628    0.08684   -0.17962
 22 Au    0.08344   -0.02337   -0.14232
 23 Au    0.01430    0.03717   -0.04032
 24 Pd   -0.00768   -0.01341    0.09457
 25 Pd    0.01566    0.05903    0.01303
 26 Pd   -0.01350    0.04011    0.02810
 27 Pd   -0.01863    0.09357    0.10206
 28 Au   -0.00363   -0.00022    0.09814
 29 Pd   -0.08187    0.01993   -0.01198
 30 Pd   -0.04242    0.00061   -0.05354
 31 Pd    0.04177    0.08258   -0.03689
 32 Au    0.00630    0.04410   -0.14641
 33 Pd   -0.02256   -0.03639    0.08385
 34 Au   -0.01629    0.01973   -0.15325
 35 Pd    0.05262    0.00835    0.05192
 36 Pd   -0.02659   -0.00748   -0.01184
 37 Pd    0.00761    0.02157   -0.08487
 38 Pd    0.01210    0.00594   -0.13601
 39 Pd   -0.03946   -0.02505   -0.18174
 40 Au   -0.07432    0.01106    0.22990
 41 Pd    0.07516    0.03259    0.03717
 42 Pd    0.04606   -0.06032    0.00569
 43 Pd   -0.01306    0.04703    0.07659
 44 Au   -0.03980   -0.00432    0.11494
 45 Pd   -0.00301   -0.07878   -0.04239
 46 Au    0.00618   -0.00272    0.16294
 47 Pd    0.03142   -0.07067   -0.04362
 48 Au   -0.00456    0.02243   -0.19278
 49 Pd    0.01120   -0.03378    0.05443
 50 Pd    0.00022   -0.04983   -0.01827
 51 Pd    0.00021    0.00632   -0.02492
 52 Pd   -0.01066    0.05549   -0.09256
 53 Au    0.01270   -0.05109    0.03997
 54 Pd   -0.01182    0.12167   -0.10263
 55 Pd   -0.06728   -0.03578   -0.06866
 56 Au    0.02752   -0.10764    0.19044
 57 Pd   -0.05859    0.09353    0.08277
 58 Pd    0.00783   -0.10591    0.04669
 59 Pd    0.06701    0.04178    0.03937
 60 Pd    0.01636   -0.00268   -0.06816
 61 Pd    0.05459    0.06416    0.01846
 62 Pd    0.01790    0.01379   -0.01258
 63 Pd   -0.00740    0.00632    0.02313

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717741    0.026731    9.993093    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123303    2.454528   10.020006    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.533494    0.020381   10.017718    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947979    2.470502   10.017272    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385185    3.255906   12.315238    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943479    0.827184   12.330366    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539808    3.237058   12.313787    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.133023    0.838257   12.330834    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533485    1.630272   14.625717    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956089    4.069690   14.618803    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.346153    1.640734   14.604546    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.793768    4.111598   14.608028    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.219107    4.931160   16.939560    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.806850    2.460503   17.035836    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.388959    4.936778   17.016958    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.931142    2.434866   16.939850    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541255    4.896987    9.978461    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.942581    7.362149    9.976800    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.364360    4.890326    9.993366    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.799051    7.384329    9.914699    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.235844    8.199624   12.335743    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.817007    5.716630   12.339255    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.383983    8.221323   12.327769    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.970991    5.712176   12.314485    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.387355    6.562700   14.654730    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.807284    9.023329   14.643361    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.197274    6.560080   14.625522    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.606693    9.030525   14.620327    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.363112   -0.018487   17.013618    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.599993    7.380835   16.956143    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.521388    0.000965   16.932370    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.811806    7.395745   16.933264    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.353575    0.003327    9.936298    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.785195    2.469989   10.016756    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.884956    0.001699    9.932791    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.304311    2.459527   10.016094    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.693682    3.253946   12.319609    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.296562    0.842234   12.315160    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.216493    3.277211   12.309293    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.784240    0.826473   12.323291    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.227436    1.629477   14.632130    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.631105    4.090738   14.611236    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.728620    1.632045   14.625607    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.127482    4.052485   14.619188    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.537973    4.914175   17.012655    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.120110    2.419981   16.937115    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.679675    4.898041   17.036387    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.304899    2.442399   16.952747    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.224351    4.898174    9.930820    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.648120    7.371588   10.007916    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708900    4.904928    9.996761    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117882    7.357180    9.988624    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.523168    8.215074   12.328113    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.108717    5.720990   12.298711    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.037681    8.216919   12.315344    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.611895    5.729598   12.320434    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.039843    6.569597   14.647966    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.480029    9.010606   14.616821    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.558806    6.570751   14.648110    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.966654    9.004204   14.648886    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.707192   -0.002048   16.927535    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.965382    7.406934   16.943113    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.887024   -0.021157   16.955862    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.134840    7.393103   16.964181    ( 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 16:50:20  -187.719808  -2.30
iter:   2 16:53:24  -189.797513  -2.18  -2.19
iter:   3 16:56:19  -187.411123  -2.52  -2.08
iter:   4 16:59:23  -185.884226  -3.31  -2.24
iter:   5 17:02:21  -185.798325  -4.05  -2.82
iter:   6 17:05:31  -185.781199c -4.23  -3.02
iter:   7 17:08:36  -185.776731c -4.81  -3.09
iter:   8 17:11:36  -185.770709c -4.57  -3.21
iter:   9 17:14:40  -185.771229c -4.98  -3.36
iter:  10 17:17:37  -185.768864c -5.34  -3.39
iter:  11 17:20:44  -185.768285c -5.79  -3.50
iter:  12 17:23:46  -185.768115c -5.97  -3.57
iter:  13 17:26:46  -185.767924c -5.51  -3.65
iter:  14 17:29:57  -185.768152c -6.07  -3.75
iter:  15 17:32:56  -185.768113c -6.33  -3.79
iter:  16 17:35:57  -185.767883c -6.56  -3.83
iter:  17 17:39:00  -185.767859c -6.19  -3.90
iter:  18 17:41:58  -185.767799c -6.25  -4.06c
iter:  19 17:45:03  -185.767664c -6.71  -4.23c
iter:  20 17:48:00  -185.767715c -6.87  -4.36c
iter:  21 17:51:06  -185.767689c -7.27  -4.38c
iter:  22 17:54:05  -185.767635c -7.52c -4.41c

Converged after 22 iterations.

Dipole moment: (-30.893692, 0.876301, -0.004088) |e|*Ang

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

Kinetic:       -334.901685
Potential:      +61.726391
External:        +0.000000
XC:             +93.428262
Entropy (-ST):   -3.478713
Local:           -4.281246
--------------------------
Free energy:   -187.506991
Extrapolated:  -185.767635

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44332    1.40720
  0   476     -0.44045    1.39517
  0   477     -0.42454    1.32599
  0   478     -0.41747    1.29405

  1   475     -0.38619    1.14558
  1   476     -0.36149    1.02311
  1   477     -0.35671    0.99922
  1   478     -0.34891    0.96021


Fermi level: -0.35687

No gap

Forces in eV/Ang:
  0 Pd    0.02399   -0.00013   -0.02094
  1 Pd    0.00105    0.01941   -0.00833
  2 Pd   -0.00651    0.00012    0.02865
  3 Pd   -0.00424   -0.00032   -0.01794
  4 Pd    0.00480    0.01640    0.04671
  5 Pd    0.04211   -0.02433   -0.03413
  6 Pd    0.01070    0.05970    0.03880
  7 Pd   -0.01229   -0.03666    0.02763
  8 Pd    0.01792    0.01850   -0.02816
  9 Pd   -0.00135    0.03170    0.07346
 10 Pd    0.06126   -0.01909    0.10362
 11 Pd   -0.03731   -0.04914    0.06992
 12 Pd   -0.00625   -0.01462   -0.04339
 13 Au   -0.01561   -0.00626    0.10319
 14 Au   -0.01854   -0.00689    0.10282
 15 Pd    0.01195   -0.00085   -0.01949
 16 Pd   -0.01133   -0.01059   -0.03605
 17 Pd    0.00270   -0.01065    0.00928
 18 Pd    0.02605    0.01465   -0.02125
 19 Au   -0.00976   -0.01004   -0.09581
 20 Pd   -0.04458   -0.02416   -0.05821
 21 Pd   -0.01094    0.03632   -0.11838
 22 Au    0.01230   -0.05042   -0.06456
 23 Au    0.00053    0.02330    0.02341
 24 Pd   -0.00755   -0.02945   -0.01309
 25 Pd   -0.01816   -0.02281   -0.08584
 26 Pd    0.01152    0.01702   -0.04714
 27 Pd    0.06054   -0.00613    0.03119
 28 Au    0.01040    0.00397    0.08082
 29 Pd   -0.01433    0.01207    0.02552
 30 Pd    0.00512    0.00077    0.04230
 31 Pd    0.00075    0.03102    0.02337
 32 Au    0.00597    0.01322   -0.12942
 33 Pd    0.00994   -0.03000   -0.01258
 34 Au    0.00005    0.00621   -0.10636
 35 Pd    0.00743    0.00492   -0.02709
 36 Pd    0.00288    0.03222    0.03825
 37 Pd   -0.06275   -0.03151    0.00334
 38 Pd   -0.01508    0.00342    0.00169
 39 Pd    0.02936   -0.01802   -0.06864
 40 Au   -0.04895    0.04475   -0.00023
 41 Pd    0.03278   -0.00152    0.03086
 42 Pd   -0.04727   -0.00439   -0.04496
 43 Pd   -0.00276    0.05539    0.08533
 44 Au   -0.01470   -0.00491    0.07367
 45 Pd   -0.00705    0.00614    0.01110
 46 Au    0.01597   -0.00919    0.11397
 47 Pd    0.02155   -0.01408   -0.00291
 48 Au   -0.01215    0.01810   -0.14691
 49 Pd   -0.00313   -0.01550    0.01422
 50 Pd    0.00519   -0.01360   -0.02256
 51 Pd    0.00144   -0.00158   -0.01029
 52 Pd    0.02036    0.01772   -0.04298
 53 Au   -0.00580    0.02565    0.05859
 54 Pd    0.00055   -0.00308    0.01137
 55 Pd    0.01520    0.00737   -0.01898
 56 Au    0.02075   -0.01591    0.02316
 57 Pd   -0.05726    0.01488    0.03173
 58 Pd   -0.01383   -0.05166    0.00547
 59 Pd    0.01449    0.00800   -0.09840
 60 Pd    0.00144   -0.00198    0.02383
 61 Pd    0.02678   -0.00441    0.05199
 62 Pd   -0.01903    0.01127    0.04423
 63 Pd   -0.01155   -0.01185    0.03535

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.725149    0.031553    9.989528    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124195    2.457440   10.023137    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530990    0.024800   10.027445    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.944963    2.472666   10.018993    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387827    3.253649   12.319317    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947529    0.824292   12.323703    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541036    3.239521   12.317046    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.133693    0.834810   12.337463    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.534493    1.630097   14.621677    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955298    4.071456   14.631872    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.352616    1.637384   14.621594    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786096    4.103890   14.620315    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.218508    4.931840   16.929057    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.806339    2.458797   17.065095    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.387908    4.939138   17.044844    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.928705    2.430289   16.933025    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539818    4.891131    9.968581    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.940642    7.358258    9.975938    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.367022    4.888910    9.989726    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.797609    7.383809    9.886208    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.229417    8.196695   12.326752    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.819130    5.722777   12.318651    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.389371    8.216785   12.314889    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.973034    5.714226   12.316265    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.387196    6.559118   14.658512    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806499    9.023533   14.632442    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.196398    6.564754   14.618617    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.611675    9.035180   14.626703    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.362806   -0.020127   17.036244    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.591136    7.384306   16.960137    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.518510    0.001214   16.934574    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.815196    7.405864   16.933373    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.351816    0.007132    9.904897    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.784585    2.465903   10.019738    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.886834    0.003469    9.904105    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.309648    2.460782   10.015811    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.692183    3.255695   12.325121    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.289228    0.841127   12.312600    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214896    3.277995   12.304076    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.785781    0.823884   12.307958    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.219310    1.635325   14.639624    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.638105    4.091026   14.614301    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.726423    1.628639   14.618279    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.127412    4.056980   14.632469    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.534276    4.913246   17.034686    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.118871    2.413763   16.935711    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.679508    4.894611   17.068743    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.311654    2.436186   16.951128    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.223561    4.899583    9.894659    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.649773    7.368131   10.012762    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710456    4.900100    9.992472    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117721    7.355374    9.984927    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.523789    8.222370   12.320091    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.106825    5.721476   12.306427    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.035605    8.223621   12.313381    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.609256    5.728963   12.315793    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.042291    6.565653   14.659441    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470777    9.015942   14.622209    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.559325    6.561790   14.652201    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.971983    9.006035   14.637679    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.708539   -0.002671   16.925977    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.971932    7.412607   16.950430    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.887515   -0.021581   16.962532    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.134558    7.394097   16.971748    ( 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 17:58:40  -186.585465  -2.47
iter:   2 18:01:39  -186.612707  -2.63  -2.34
iter:   3 18:04:39  -186.582395c -3.07  -2.44
iter:   4 18:07:48  -185.827603  -3.70  -2.37
iter:   5 18:10:45  -185.814343  -4.51  -3.01
iter:   6 18:13:52  -185.807398c -4.40  -3.11
iter:   7 18:16:50  -185.803594c -4.95  -3.25
iter:   8 18:19:48  -185.802043c -5.00  -3.38
iter:   9 18:23:00  -185.801529c -5.49  -3.49
iter:  10 18:25:58  -185.802098c -5.47  -3.56
iter:  11 18:29:02  -185.803693c -5.54  -3.61
iter:  12 18:31:57  -185.801290c -5.73  -3.51
iter:  13 18:34:56  -185.800771c -6.08  -3.84
iter:  14 18:38:03  -185.800792c -6.54  -3.92
iter:  15 18:41:00  -185.800602c -6.64  -4.01c
iter:  16 18:44:09  -185.800518c -6.57  -4.06c
iter:  17 18:47:07  -185.800682c -6.47  -4.14c
iter:  18 18:50:06  -185.800433c -6.72  -3.99
iter:  19 18:53:11  -185.800356c -7.23  -4.27c
iter:  20 18:56:00  -185.800410c -7.07  -4.36c
iter:  21 18:58:52  -185.800348c -7.33  -4.46c
iter:  22 19:01:52  -185.800369c -7.53c -4.54c

Converged after 22 iterations.

Dipole moment: (-30.304760, 0.238199, -0.002935) |e|*Ang

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

Kinetic:       -341.367907
Potential:      +67.058405
External:        +0.000000
XC:             +94.541361
Entropy (-ST):   -3.471418
Local:           -4.296519
--------------------------
Free energy:   -187.536077
Extrapolated:  -185.800369

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44854    1.41052
  0   476     -0.44580    1.39910
  0   477     -0.42942    1.32805
  0   478     -0.42101    1.29005

  1   475     -0.38924    1.13883
  1   476     -0.36428    1.01498
  1   477     -0.36087    0.99789
  1   478     -0.35307    0.95894


Fermi level: -0.36129

No gap

Forces in eV/Ang:
  0 Pd   -0.01619   -0.01889   -0.00877
  1 Pd   -0.00261    0.00824    0.01027
  2 Pd    0.01010   -0.02759   -0.01524
  3 Pd    0.02039   -0.00589   -0.01892
  4 Pd   -0.01623    0.03401    0.07247
  5 Pd    0.06105   -0.00074    0.01521
  6 Pd    0.00978    0.06504    0.05089
  7 Pd   -0.02751    0.00695   -0.02184
  8 Pd    0.02417    0.02254   -0.02250
  9 Pd    0.00648    0.02599    0.04346
 10 Pd    0.02746   -0.01022    0.01443
 11 Pd   -0.00516    0.02708    0.00159
 12 Pd   -0.00689   -0.02010   -0.01528
 13 Au   -0.00165    0.00581    0.05788
 14 Au   -0.01625   -0.00178    0.03567
 15 Pd    0.01271    0.02312    0.03430
 16 Pd   -0.00595    0.02898    0.03278
 17 Pd    0.00662    0.00345   -0.01016
 18 Pd    0.00710    0.01323   -0.01658
 19 Au   -0.00330    0.00433   -0.06153
 20 Pd    0.01218   -0.00826   -0.02963
 21 Pd   -0.01033   -0.04203   -0.04080
 22 Au   -0.02700   -0.03443   -0.05079
 23 Au   -0.02266   -0.01388    0.00848
 24 Pd    0.01102   -0.03403   -0.01798
 25 Pd    0.00297   -0.03541   -0.03492
 26 Pd    0.01161   -0.01847   -0.05586
 27 Pd    0.02576   -0.03370   -0.00224
 28 Au    0.00824    0.00168    0.05175
 29 Pd    0.03919   -0.01299    0.01499
 30 Pd    0.02203    0.00967    0.01608
 31 Pd   -0.02900   -0.02222   -0.00087
 32 Au    0.00599   -0.02595   -0.04907
 33 Pd    0.02239    0.00288   -0.05180
 34 Au    0.01405   -0.01109   -0.04718
 35 Pd   -0.02306    0.00296   -0.02750
 36 Pd    0.02121    0.02108    0.01976
 37 Pd   -0.04151   -0.02556   -0.02793
 38 Pd   -0.01630    0.04523    0.01985
 39 Pd    0.01378   -0.01043   -0.00141
 40 Au   -0.01785    0.00507   -0.03680
 41 Pd   -0.00996    0.00962    0.02671
 42 Pd   -0.04844    0.01986   -0.01258
 43 Pd    0.00065    0.02005    0.07601
 44 Au    0.01069    0.00581    0.04013
 45 Pd    0.00336    0.03527    0.00870
 46 Au    0.00158    0.01665    0.03731
 47 Pd   -0.01186    0.01131   -0.00033
 48 Au    0.00681   -0.01119   -0.04971
 49 Pd   -0.00709    0.00521   -0.02076
 50 Pd    0.00070    0.01327    0.01023
 51 Pd    0.00020    0.00359    0.01209
 52 Pd    0.00130   -0.02138   -0.01646
 53 Au    0.00785    0.04102   -0.00332
 54 Pd    0.00877   -0.03662    0.01055
 55 Pd    0.02775   -0.00422   -0.01463
 56 Au   -0.01315    0.00922    0.00562
 57 Pd    0.01986   -0.02778    0.00872
 58 Pd   -0.01087    0.03531    0.02970
 59 Pd   -0.05907   -0.01705   -0.04317
 60 Pd   -0.00794   -0.00238   -0.00467
 61 Pd   -0.00972   -0.03160    0.00793
 62 Pd   -0.01597    0.00803   -0.00103
 63 Pd   -0.00474   -0.02509    0.02698

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.726415    0.031894    9.987550    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124412    2.459414   10.027044    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.531089    0.023913   10.030322    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946004    2.473135   10.018774    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387105    3.255745   12.328323    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956099    0.823544   12.322439    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542418    3.246807   12.323247    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131128    0.835215   12.337011    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537261    1.631633   14.618169    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955730    4.074831   14.643016    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.357785    1.634745   14.630191    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.782311    4.104608   14.626015    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.217428    4.930277   16.922434    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.806600    2.458514   17.084479    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.385956    4.940500   17.061026    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.928543    2.430611   16.934040    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.538753    4.891800    9.968832    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.940389    7.356822    9.974115    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.368512    4.889307    9.986644    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.796671    7.384264    9.866305    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.228563    8.194870   12.319405    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.819574    5.719953   12.305113    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.388963    8.211398   12.302279    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.971090    5.713056   12.316872    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.388746    6.553676   14.659580    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.807360    9.020441   14.625779    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.196998    6.564399   14.609902    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.615162    9.034283   14.629732    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.363388   -0.020774   17.052224    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.591708    7.384017   16.962960    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.519404    0.002614   16.935593    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.813394    7.407617   16.932015    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.351725    0.005556    9.886200    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.786681    2.464900   10.015715    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.889342    0.002855    9.886041    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.309464    2.461708   10.013602    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.693890    3.258172   12.328861    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282469    0.838516   12.306351    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212641    3.284422   12.302387    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786814    0.821534   12.300464    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.213758    1.637353   14.641357    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.639938    4.092970   14.618817    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.721099    1.629055   14.614815    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.127370    4.060587   14.647040    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.533954    4.913708   17.049306    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.118950    2.414378   16.935280    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.679214    4.895566   17.087026    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.312857    2.434347   16.949821    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.224452    4.898444    9.873628    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.649826    7.367291   10.012472    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.711089    4.899434    9.992384    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117631    7.355185    9.984863    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.523429    8.223004   12.314317    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.107398    5.725658   12.308133    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.035662    8.223559   12.312073    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.610344    5.727353   12.311356    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.041345    6.564086   14.667365    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470295    9.015467   14.625975    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.558657    6.562662   14.658547    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.966917    9.004904   14.630562    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.708265   -0.003247   16.922890    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.973494    7.411976   16.953380    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.886460   -0.020859   16.963786    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.134061    7.391639   16.977987    ( 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 19:06:07  -186.129039  -2.83
iter:   2 19:09:01  -185.999173  -3.05  -2.53
iter:   3 19:12:04  -185.951436c -3.76  -2.78
iter:   4 19:14:54  -185.831498c -4.25  -2.73
iter:   5 19:17:52  -185.818960c -4.95  -3.09
iter:   6 19:20:59  -185.814747c -4.80  -3.33
iter:   7 19:23:49  -185.813849c -5.18  -3.49
iter:   8 19:26:42  -185.813685c -5.73  -3.61
iter:   9 19:29:43  -185.813326c -5.98  -3.68
iter:  10 19:32:34  -185.816484c -5.61  -3.74
iter:  11 19:35:29  -185.813471c -5.77  -3.53
iter:  12 19:38:30  -185.813122c -6.42  -3.89
iter:  13 19:41:26  -185.813147c -6.78  -4.04c
iter:  14 19:44:23  -185.813105c -6.78  -4.09c
iter:  15 19:47:25  -185.812899c -6.61  -4.20c
iter:  16 19:50:17  -185.813037c -6.82  -4.29c
iter:  17 19:53:12  -185.812946c -7.20  -4.24c
iter:  18 19:56:15  -185.812871c -7.45c -4.45c

Converged after 18 iterations.

Dipole moment: (-29.989493, 0.133157, -0.003068) |e|*Ang

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

Kinetic:       -346.314086
Potential:      +71.210462
External:        +0.000000
XC:             +95.320573
Entropy (-ST):   -3.466384
Local:           -4.296627
--------------------------
Free energy:   -187.546063
Extrapolated:  -185.812871

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45339    1.41552
  0   476     -0.45044    1.40326
  0   477     -0.43329    1.32907
  0   478     -0.42450    1.28932

  1   475     -0.39265    1.13771
  1   476     -0.36715    1.01107
  1   477     -0.36414    0.99601
  1   478     -0.35597    0.95519


Fermi level: -0.36494

No gap

Forces in eV/Ang:
  0 Pd   -0.02009   -0.00896   -0.02252
  1 Pd    0.00537    0.00010    0.00483
  2 Pd    0.01658   -0.01595   -0.02866
  3 Pd    0.02247   -0.00845    0.00432
  4 Pd   -0.00998    0.01274    0.03142
  5 Pd    0.02852    0.01169    0.01760
  6 Pd    0.00202    0.01732    0.04326
  7 Pd   -0.01018    0.01164   -0.01317
  8 Pd    0.00728    0.00519   -0.01391
  9 Pd    0.00194    0.02455    0.02944
 10 Pd    0.00455   -0.00576    0.00023
 11 Pd    0.01255    0.03219   -0.00628
 12 Pd   -0.00873   -0.00485    0.00681
 13 Au    0.00060    0.01260    0.00957
 14 Au    0.00552   -0.00539   -0.00330
 15 Pd    0.01595    0.01730    0.04180
 16 Pd    0.00085    0.02418    0.03134
 17 Pd    0.00027    0.00008   -0.03370
 18 Pd   -0.00262    0.00216   -0.00391
 19 Au    0.01076   -0.00382   -0.02905
 20 Pd    0.01509    0.00114   -0.00762
 21 Pd   -0.00500   -0.03305   -0.01384
 22 Au   -0.01280   -0.01810    0.02100
 23 Au   -0.00656   -0.00557    0.02580
 24 Pd    0.00124   -0.00086   -0.03471
 25 Pd   -0.01432   -0.02172   -0.02645
 26 Pd    0.00493   -0.01961   -0.03338
 27 Pd    0.01009   -0.02781   -0.01207
 28 Au    0.00550   -0.00004    0.00885
 29 Pd    0.02027   -0.01355    0.01164
 30 Pd    0.01347   -0.00009   -0.00427
 31 Pd   -0.01219   -0.03417   -0.01283
 32 Au    0.01214   -0.01958    0.01109
 33 Pd    0.00774    0.00747   -0.02235
 34 Au   -0.00112   -0.01250   -0.00308
 35 Pd   -0.02142    0.00188   -0.01172
 36 Pd    0.00802    0.01144    0.01945
 37 Pd   -0.02563   -0.00048   -0.01490
 38 Pd   -0.00047    0.02152    0.01726
 39 Pd    0.01016    0.00096    0.00496
 40 Au    0.00117    0.01042   -0.05433
 41 Pd   -0.02170    0.00240    0.00582
 42 Pd   -0.02497    0.00598   -0.00893
 43 Pd   -0.00004    0.01738    0.03031
 44 Au    0.01218    0.00903    0.01580
 45 Pd   -0.00022    0.02473    0.01220
 46 Au   -0.01207    0.00601    0.00620
 47 Pd   -0.01900    0.02213    0.00926
 48 Au    0.00959   -0.00351    0.00971
 49 Pd   -0.01214    0.00400   -0.03244
 50 Pd   -0.00072    0.01622    0.01083
 51 Pd    0.00098    0.01027    0.00127
 52 Pd   -0.00691   -0.01789   -0.00116
 53 Au   -0.00807    0.02266    0.02921
 54 Pd    0.00947   -0.03227    0.01607
 55 Pd    0.02154   -0.00647   -0.00864
 56 Au   -0.00667    0.01022   -0.03101
 57 Pd    0.01603   -0.03720   -0.00194
 58 Pd   -0.00577    0.03534    0.01913
 59 Pd   -0.02363   -0.02746   -0.02723
 60 Pd   -0.00694   -0.00438   -0.01740
 61 Pd   -0.02100   -0.01552   -0.01066
 62 Pd   -0.00561   -0.00459   -0.00969
 63 Pd    0.00512   -0.00576    0.02452

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.724602    0.031123    9.984210    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125318    2.460059   10.029089    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.533110    0.022071   10.028170    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948955    2.472230   10.019908    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385877    3.257381   12.333841    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961952    0.824760   12.323304    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542910    3.250642   12.329869    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129411    0.836579   12.335370    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538660    1.632130   14.615856    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956009    4.079185   14.651052    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.360268    1.633046   14.634267    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.782464    4.108136   14.628410    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215910    4.929416   16.920915    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.806810    2.459728   17.091056    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.386232    4.940174   17.065573    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.930547    2.432584   16.939048    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.538613    4.894594    9.972540    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.940342    7.356187    9.969530    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.368753    4.889663    9.985516    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.797745    7.383596    9.856904    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.229410    8.194388   12.315601    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.819250    5.715970   12.297906    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.388030    8.207221   12.300481    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.969832    5.712614   12.320062    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.389113    6.552061   14.656058    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.805722    9.017352   14.620697    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.197781    6.562093   14.603735    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.617353    9.031229   14.630050    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.364326   -0.020802   17.057818    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.593882    7.382303   16.965024    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.521083    0.002927   16.934832    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.811691    7.404213   16.929717    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.353567    0.003037    9.882083    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.788041    2.465158   10.012578    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.889456    0.001247    9.880142    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.306991    2.462254   10.011954    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695131    3.260378   12.332215    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.277411    0.837896   12.301992    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212163    3.288857   12.302874    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788088    0.820778   12.297303    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.211688    1.639437   14.637007    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.638322    4.094131   14.621231    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.716802    1.629332   14.612898    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.127165    4.064607   14.655485    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.535076    4.914977   17.055700    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.118906    2.417235   16.936452    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.677766    4.896670   17.093377    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.310805    2.436204   16.950263    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.225819    4.898084    9.868301    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.648233    7.367254   10.008613    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.711100    4.900964    9.993618    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117767    7.356687    9.984816    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.522435    8.221212   12.311697    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.106670    5.729214   12.313048    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.036915    8.220373   12.312820    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.612908    5.725758   12.308379    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.040636    6.563787   14.667052    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471583    9.011408   14.627635    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.557673    6.566275   14.662996    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.963265    9.001470   14.625510    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.707419   -0.003983   16.919277    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.971616    7.410208   16.952932    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.885490   -0.021000   16.962640    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.134446    7.390212   16.982904    ( 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 20:00:34  -185.955478  -3.18
iter:   2 20:03:27  -185.903674  -3.40  -2.74
iter:   3 20:06:32  -185.869223c -4.08  -2.95
iter:   4 20:09:20  -185.828915c -4.58  -2.94
iter:   5 20:12:14  -185.821201c -5.24  -3.23
iter:   6 20:15:08  -185.819540c -5.18  -3.48
iter:   7 20:17:48  -185.818976c -5.42  -3.64
iter:   8 20:20:30  -185.818962c -5.90  -3.78
iter:   9 20:23:18  -185.818727c -6.25  -3.87
iter:  10 20:26:08  -185.819536c -6.08  -3.92
iter:  11 20:29:05  -185.818828c -6.24  -3.80
iter:  12 20:32:01  -185.818678c -6.73  -4.09c
iter:  13 20:34:55  -185.818666c -6.99  -4.19c
iter:  14 20:37:56  -185.818665c -7.16  -4.22c
iter:  15 20:41:02  -185.818517c -7.09  -4.31c
iter:  16 20:43:56  -185.818576c -7.13  -4.35c
iter:  17 20:47:01  -185.818527c -7.32  -4.36c
iter:  18 20:49:43  -185.818473c -7.52c -4.56c

Converged after 18 iterations.

Dipole moment: (-29.854115, 0.301710, -0.002898) |e|*Ang

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

Kinetic:       -347.373799
Potential:      +72.046328
External:        +0.000000
XC:             +95.549993
Entropy (-ST):   -3.463582
Local:           -4.309204
--------------------------
Free energy:   -187.550264
Extrapolated:  -185.818473

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45437    1.41760
  0   476     -0.45162    1.40617
  0   477     -0.43416    1.33080
  0   478     -0.42532    1.29086

  1   475     -0.39345    1.13925
  1   476     -0.36706    1.00821
  1   477     -0.36418    0.99382
  1   478     -0.35583    0.95210


Fermi level: -0.36542

No gap

Forces in eV/Ang:
  0 Pd   -0.00855   -0.01251   -0.00189
  1 Pd    0.00680    0.00199    0.01828
  2 Pd    0.01056   -0.00367   -0.01380
  3 Pd    0.01286   -0.00422    0.02295
  4 Pd    0.00021    0.00024    0.01508
  5 Pd   -0.00385   -0.00007    0.01307
  6 Pd   -0.00378   -0.00230    0.01969
  7 Pd   -0.00142   -0.00223   -0.02220
  8 Pd   -0.00216   -0.00032    0.01604
  9 Pd   -0.00118   -0.00055    0.01613
 10 Pd   -0.00842    0.00413   -0.00653
 11 Pd    0.00587    0.01391   -0.01760
 12 Pd   -0.00379    0.00847    0.01742
 13 Au    0.00349   -0.00419   -0.01169
 14 Au    0.00258    0.00226   -0.00538
 15 Pd    0.00685    0.00427    0.02941
 16 Pd    0.00001    0.00886    0.04390
 17 Pd    0.01037   -0.00133   -0.01546
 18 Pd   -0.00606   -0.00183    0.00431
 19 Au   -0.00139    0.00170   -0.00170
 20 Pd    0.01192    0.00824   -0.00523
 21 Pd   -0.00356   -0.00631    0.00127
 22 Au    0.00165    0.00887   -0.01766
 23 Au   -0.00429   -0.00234    0.00381
 24 Pd    0.00499    0.00287   -0.01244
 25 Pd    0.00311    0.00121   -0.00231
 26 Pd    0.00401   -0.00418   -0.01642
 27 Pd   -0.00745   -0.01339   -0.01265
 28 Au    0.00236    0.00008   -0.00773
 29 Pd    0.00697   -0.00574   -0.00725
 30 Pd    0.00022   -0.00540   -0.02995
 31 Pd    0.00052   -0.01735   -0.02835
 32 Au    0.00567   -0.00792    0.02546
 33 Pd   -0.00117    0.00854   -0.00610
 34 Au   -0.00298   -0.00472    0.00227
 35 Pd   -0.00741    0.00192   -0.00050
 36 Pd    0.00388   -0.00125    0.00529
 37 Pd    0.00717    0.00087   -0.01638
 38 Pd    0.00085   -0.00151    0.00253
 39 Pd   -0.00104    0.00718    0.01912
 40 Au    0.00166   -0.00627   -0.02024
 41 Pd   -0.00907    0.00104   -0.00113
 42 Pd    0.00079    0.00124    0.00492
 43 Pd   -0.00050   -0.00054    0.01092
 44 Au    0.00314    0.00511    0.01788
 45 Pd   -0.00112    0.00562   -0.00109
 46 Au   -0.00295    0.00614   -0.00918
 47 Pd   -0.01604    0.00790   -0.00296
 48 Au    0.00437   -0.00251    0.01177
 49 Pd   -0.00338    0.00513   -0.02738
 50 Pd    0.00764    0.00824    0.01801
 51 Pd   -0.00230   -0.00079    0.00091
 52 Pd    0.00027   -0.01106   -0.00666
 53 Au    0.00527   -0.00598    0.00403
 54 Pd   -0.00761   -0.00944    0.00036
 55 Pd    0.00467    0.00522   -0.00872
 56 Au   -0.01322    0.00490    0.00577
 57 Pd    0.00605   -0.00673   -0.00937
 58 Pd   -0.00747    0.00863    0.01208
 59 Pd   -0.00726    0.00357   -0.00579
 60 Pd   -0.00021   -0.00198   -0.03566
 61 Pd   -0.00438   -0.00653   -0.00925
 62 Pd   -0.00079    0.00702   -0.02276
 63 Pd   -0.00839   -0.00252    0.01812

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    94.868    94.868   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    302.787   302.787   1.1% |
Hamiltonian:                                50.198     0.181   0.0% |
 Atomic:                                    24.022    22.378   0.1% |
  XC Correction:                             1.644     1.644   0.0% |
 Calculate atomic Hamiltonians:             17.902    17.902   0.1% |
 Communicate:                                0.375     0.375   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.091     0.091   0.0% |
 XC 3D grid:                                 7.625     7.625   0.0% |
LCAO initialization:                       304.242     0.454   0.0% |
 LCAO eigensolver:                          13.021     0.003   0.0% |
  Calculate projections:                     0.157     0.157   0.0% |
  DenseAtomicCorrection:                     0.161     0.161   0.0% |
  Distribute overlap matrix:                 2.681     2.681   0.0% |
  Orbital Layouts:                           1.865     1.865   0.0% |
  Potential matrix:                          8.025     8.025   0.0% |
  Sum over cells:                            0.130     0.130   0.0% |
 LCAO to grid:                             287.482   287.482   1.1% |
 Set positions (LCAO WFS):                   3.285     1.403   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.377     1.377   0.0% |
  ST tci:                                    0.406     0.406   0.0% |
  mktci:                                     0.096     0.096   0.0% |
PWDescriptor:                                0.942     0.942   0.0% |
Redistribute:                                0.070     0.070   0.0% |
SCF-cycle:                               26499.808  3031.245  11.1% |---|
 Davidson:                               20569.903  3993.297  14.6% |-----|
  Apply H:                                1741.845  1711.291   6.3% |--|
   HMM T:                                   30.555    30.555   0.1% |
  Subspace diag:                          3368.006     0.050   0.0% |
   calc_h_matrix:                         2392.360   627.716   2.3% ||
    Apply H:                              1764.643  1728.084   6.3% |--|
     HMM T:                                 36.559    36.559   0.1% |
   diagonalize:                             93.481    93.481   0.3% |
   rotate_psi:                             882.116   882.116   3.2% ||
  calc. matrices:                         7305.392  3782.324  13.8% |-----|
   Apply H:                               3523.068  3461.919  12.7% |----|
    HMM T:                                  61.149    61.149   0.2% |
  diagonalize:                            2537.015  2537.015   9.3% |---|
  rotate_psi:                             1624.347  1624.347   5.9% |-|
 Density:                                 1782.807     0.009   0.0% |
  Atomic density matrices:                   4.617     4.617   0.0% |
  Mix:                                     651.515   651.515   2.4% ||
  Multipole moments:                         0.185     0.185   0.0% |
  Pseudo density:                         1126.481  1126.473   4.1% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                             1051.485     4.108   0.0% |
  Atomic:                                  412.942   374.753   1.4% ||
   XC Correction:                           38.190    38.190   0.1% |
  Calculate atomic Hamiltonians:           455.509   455.509   1.7% ||
  Communicate:                               1.407     1.407   0.0% |
  Poisson:                                   2.035     2.035   0.0% |
  XC 3D grid:                              175.485   175.485   0.6% |
 Orthonormalize:                            64.368     0.003   0.0% |
  calc_s_matrix:                            11.255    11.255   0.0% |
  inverse-cholesky:                          0.953     0.953   0.0% |
  projections:                              35.285    35.285   0.1% |
  rotate_psi_s:                             16.871    16.871   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     111.940   111.940   0.4% |
-------------------------------------------------------------------
Total:                                             27364.858 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 20:50:35 2023
