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

User:   lacmarco@node490.cluster
Date:   Mon Mar 27 16:14:01 2023
Arch:   x86_64
Pid:    36918
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: -13714996.335761

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: 254.13 MiB
  Calculator: 1157.99 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: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 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: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     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 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     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 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 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 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 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 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    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 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     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 Au     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 16:23:00  -239.716400
iter:   2 16:26:14  -223.262527  -1.32  -1.20
iter:   3 16:29:30  -236.270261  -1.25  -1.27
iter:   4 16:32:36  -213.012446  -1.03  -1.26
iter:   5 16:35:55  -200.951197  -0.87  -1.42
iter:   6 16:39:06  -191.974022  -1.89  -1.72
iter:   7 16:42:21  -187.940520  -2.08  -1.80
iter:   8 16:45:30  -186.681497  -2.39  -1.85
iter:   9 16:48:44  -185.620323  -2.08  -1.93
iter:  10 16:51:56  -185.604790  -2.69  -2.10
iter:  11 16:55:11  -185.731246c -3.10  -2.19
iter:  12 16:58:24  -185.998794c -3.11  -2.24
iter:  13 17:01:42  -185.326629  -3.12  -2.22
iter:  14 17:04:54  -185.112742  -3.40  -2.40
iter:  15 17:08:04  -185.029396c -3.60  -2.54
iter:  16 17:11:19  -184.975854c -3.84  -2.66
iter:  17 17:14:33  -184.971911c -4.02  -2.77
iter:  18 17:17:42  -184.991249c -4.05  -2.83
iter:  19 17:21:11  -184.934836c -4.39  -2.76
iter:  20 17:24:38  -184.929875c -4.69  -3.00
iter:  21 17:28:03  -184.926780c -4.82  -3.06
iter:  22 17:31:29  -184.925891c -5.10  -3.12
iter:  23 17:34:48  -184.925441c -5.12  -3.15
iter:  24 17:38:04  -184.925262c -5.45  -3.18
iter:  25 17:41:32  -184.925984c -5.41  -3.18
iter:  26 17:44:58  -184.923334c -5.62  -3.20
iter:  27 17:48:19  -184.922769c -5.38  -3.25
iter:  28 17:51:43  -184.922231c -5.47  -3.31
iter:  29 17:55:06  -184.922960c -5.75  -3.39
iter:  30 17:58:29  -184.922938c -5.77  -3.40
iter:  31 18:01:49  -184.922666c -5.93  -3.40
iter:  32 18:05:12  -184.922202c -5.99  -3.47
iter:  33 18:08:40  -184.922032c -6.14  -3.55
iter:  34 18:12:06  -184.921983c -6.03  -3.61
iter:  35 18:15:26  -184.921975c -6.33  -3.64
iter:  36 18:18:47  -184.921977c -6.16  -3.71
iter:  37 18:22:10  -184.921915c -6.24  -3.64
iter:  38 18:25:36  -184.921392c -6.48  -3.76
iter:  39 18:29:01  -184.921223c -6.73  -3.84
iter:  40 18:32:21  -184.921019c -6.94  -3.88
iter:  41 18:35:45  -184.921140c -6.59  -3.93
iter:  42 18:39:17  -184.920668c -6.69  -3.97
iter:  43 18:42:47  -184.920772c -6.86  -3.98
iter:  44 18:46:05  -184.920549c -7.20  -4.08c
iter:  45 18:49:30  -184.920486c -7.54c -4.16c

Converged after 45 iterations.

Dipole moment: (-26.859077, 3.942068, -0.005062) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -317.897808
Potential:      +45.828889
External:        +0.000000
XC:             +93.357039
Entropy (-ST):   -3.570258
Local:           -4.423478
--------------------------
Free energy:   -186.705616
Extrapolated:  -184.920486

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45490    1.46673
  0   478     -0.44095    1.41044
  0   479     -0.42292    1.33280
  0   480     -0.40927    1.27083

  1   477     -0.39624    1.20945
  1   478     -0.38454    1.15286
  1   479     -0.37501    1.10606
  1   480     -0.33881    0.92556


Fermi level: -0.35372

No gap

Forces in eV/Ang:
  0 Pd   -0.04791   -0.10461    0.08313
  1 Au   -0.32807   -0.05447   -0.64942
  2 Pd    0.00451   -0.26430    0.05081
  3 Au    0.32265   -0.06261   -0.63865
  4 Pd    0.28551    0.05884    0.20639
  5 Pd    0.14593   -0.18809    0.06651
  6 Au    0.00297    0.17316    0.44469
  7 Pd   -0.12002   -0.16524    0.06413
  8 Pd   -0.01035    0.22264    0.07065
  9 Pd    0.12226   -0.08992    0.06632
 10 Pd   -0.01541    0.08511   -0.24647
 11 Pd   -0.14482    0.05908   -0.34061
 12 Au    0.00163    0.01306    0.46428
 13 Au   -0.19851   -0.00473    0.46062
 14 Pd   -0.16551    0.10556   -0.05580
 15 Pd   -0.15213    0.03287   -0.09690
 16 Pd   -0.00139    0.31286   -0.10008
 17 Pd    0.06328   -0.06568   -0.02526
 18 Pd    0.10573    0.13247    0.05082
 19 Pd   -0.02953    0.00435    0.08056
 20 Pd   -0.08154    0.05822   -0.25852
 21 Pd   -0.18935   -0.01645    0.02259
 22 Pd    0.19429   -0.08984   -0.27436
 23 Pd    0.25135   -0.03426   -0.07477
 24 Pd    0.17014   -0.31260   -0.07872
 25 Au   -0.02232    0.02105   -0.00623
 26 Pd   -0.19352   -0.20048   -0.22832
 27 Au    0.22450    0.20165   -0.19971
 28 Pd   -0.06339    0.03618    0.10820
 29 Au    0.12002    0.01511    0.65003
 30 Pd   -0.06990    0.20111    0.17462
 31 Pd   -0.22376    0.01457    0.10146
 32 Pd    0.03750   -0.10625    0.07186
 33 Pd    0.14054    0.00845    0.08220
 34 Pd    0.01053    0.11402   -0.00101
 35 Pd   -0.13181   -0.01708    0.04889
 36 Pd   -0.19550   -0.09352    0.21011
 37 Pd    0.05322    0.23610   -0.09616
 38 Pd   -0.08660   -0.15134    0.06262
 39 Pd   -0.07248    0.16613    0.06837
 40 Pd    0.01832    0.21383   -0.40610
 41 Pd    0.14149   -0.15728   -0.10582
 42 Pd   -0.00057    0.28718   -0.06976
 43 Pd   -0.12044   -0.11193    0.09882
 44 Pd   -0.00318   -0.09518    0.00324
 45 Pd   -0.01246    0.02745   -0.11397
 46 Pd    0.16639   -0.12346   -0.05417
 47 Pd    0.28324   -0.00590   -0.03278
 48 Pd   -0.08522   -0.06410   -0.01414
 49 Pd    0.02357    0.09428   -0.01885
 50 Pd   -0.01321    0.08024   -0.07454
 51 Pd   -0.04367   -0.06429   -0.03637
 52 Au   -0.11776    0.05655   -0.39150
 53 Pd   -0.07730   -0.00821   -0.08196
 54 Pd   -0.03891    0.10276   -0.12948
 55 Au    0.01437   -0.01955    0.00070
 56 Pd    0.10740   -0.17714   -0.07396
 57 Pd   -0.27346    0.12032   -0.11092
 58 Au   -0.12027   -0.34531    0.19302
 59 Au    0.16854    0.18365   -0.02183
 60 Pd    0.14457    0.09301    0.17155
 61 Pd    0.12871   -0.16216    0.18317
 62 Au   -0.01817   -0.09244    0.65218
 63 Pd    0.00333   -0.08131    0.09228

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.697481   -0.010461   10.008313    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.088229    2.451925    9.935058    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540251   -0.026430   10.005081    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.990830    2.451111    9.936135    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.405881    3.282380   12.337472    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.973158    0.800315   12.323484    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.540097    3.293812   12.361302    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.109034    0.802600   12.323246    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538766    1.660512   14.640730    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.970791    4.086628   14.640297    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375789    1.646759   14.609018    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.781612    4.101528   14.599604    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.215021    4.916050   16.996926    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.776243    2.456899   16.996560    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.360778    4.925300   16.944918    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.943352    2.460659   16.940808    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539662    4.946030    9.989992    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964893    7.365548    9.997474    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.387903    4.927991   10.005082    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793141    7.372551   10.008056    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.206704    8.197063   12.290981    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.777159    5.732224   12.319092    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.396759    8.182256   12.289397    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.983700    5.730442   12.309355    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.394343    6.521732   14.625794    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.793862    9.012469   14.633042    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.195506    6.532945   14.610833    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.656073    9.030529   14.613694    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370991    0.003618   16.961318    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.645625    7.373627   17.015501    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.532811    0.020111   16.967960    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.773718    7.373573   16.960644    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381079   -0.010625   10.007186    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810148    2.458217   10.008220    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865796    0.011402    9.999899    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.270326    2.455664   10.004889    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.682722    3.267144   12.337844    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.288830    0.842734   12.307216    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206198    3.261362   12.323095    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788846    0.835737   12.323669    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.216690    1.659631   14.593056    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.647772    4.079893   14.623083    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702215    1.666966   14.626689    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108993    4.084427   14.643547    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539483    4.905226   16.950822    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.119790    2.460117   16.939100    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.718911    4.902398   16.945080    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.311832    2.456782   16.947220    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.206336    4.908334    9.998586    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635980    7.381544    9.998115    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.700951    4.922768    9.992546    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116669    7.365687    9.996363    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.528024    8.196895   12.277683    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113306    5.733047   12.308637    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.048496    8.201516   12.303885    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.635060    5.731913   12.316903    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.063127    6.535278   14.626270    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.443806    9.022397   14.622573    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.527773    6.518461   14.652967    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.975418    9.028729   14.631482    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.716729    0.009301   16.967653    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.971436    7.355900   16.968815    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.862926   -0.009244   17.015716    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121369    7.363985   16.959726    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:54:26  -193.081428  -1.55
iter:   2 18:57:47  -215.762208  -1.51  -1.88
iter:   3 19:01:06  -187.172774  -2.05  -1.62
iter:   4 19:04:26  -185.654264  -2.58  -2.22
iter:   5 19:07:43  -185.446200  -3.20  -2.43
iter:   6 19:11:18  -185.450734c -3.26  -2.54
iter:   7 19:14:54  -185.361553c -3.59  -2.52
iter:   8 19:18:29  -185.243444c -3.53  -2.62
iter:   9 19:22:05  -185.221744c -4.08  -2.87
iter:  10 19:25:27  -185.217501c -4.61  -3.01
iter:  11 19:28:47  -185.211932c -4.81  -3.07
iter:  12 19:32:11  -185.211919c -4.80  -3.15
iter:  13 19:35:34  -185.208600c -4.65  -3.21
iter:  14 19:38:57  -185.210905c -5.27  -3.31
iter:  15 19:42:22  -185.208482c -5.20  -3.35
iter:  16 19:45:45  -185.206054c -5.54  -3.43
iter:  17 19:49:13  -185.206201c -5.61  -3.64
iter:  18 19:52:48  -185.205621c -5.78  -3.68
iter:  19 19:56:20  -185.205331c -6.19  -3.81
iter:  20 19:59:49  -185.205774c -6.16  -3.85
iter:  21 20:03:14  -185.205343c -6.44  -3.90
iter:  22 20:06:39  -185.205457c -6.27  -3.97
iter:  23 20:10:01  -185.205418c -6.70  -4.09c
iter:  24 20:13:25  -185.205513c -7.06  -4.20c
iter:  25 20:16:51  -185.205443c -7.14  -4.22c
iter:  26 20:20:16  -185.205591c -7.13  -4.28c
iter:  27 20:23:46  -185.205485c -7.26  -4.28c
iter:  28 20:27:13  -185.205577c -7.38  -4.30c
iter:  29 20:30:39  -185.205555c -7.61c -4.43c

Converged after 29 iterations.

Dipole moment: (-25.615655, 5.798510, -0.012471) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -322.636969
Potential:      +48.506538
External:        +0.000000
XC:             +95.183754
Entropy (-ST):   -3.578305
Local:           -4.469726
--------------------------
Free energy:   -186.994708
Extrapolated:  -185.205555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45626    1.45361
  0   478     -0.44016    1.38742
  0   479     -0.42655    1.32811
  0   480     -0.41160    1.25984

  1   477     -0.40319    1.22024
  1   478     -0.39034    1.15831
  1   479     -0.37791    1.09718
  1   480     -0.34658    0.94089


Fermi level: -0.35841

No gap

Forces in eV/Ang:
  0 Pd   -0.04718   -0.05334    0.02736
  1 Au    0.03854    0.02305   -0.15831
  2 Pd   -0.00178   -0.00895    0.03214
  3 Au   -0.02631    0.03473   -0.13111
  4 Pd   -0.03651   -0.02748   -0.12849
  5 Pd   -0.04689    0.14152   -0.17204
  6 Au    0.02743   -0.08519   -0.27572
  7 Pd    0.02307    0.09203   -0.07306
  8 Pd   -0.01555   -0.00506    0.04314
  9 Pd    0.07120   -0.02517    0.08426
 10 Pd    0.06025    0.11706    0.04280
 11 Pd    0.07636   -0.04786    0.12274
 12 Au   -0.01138   -0.02069    0.12167
 13 Au   -0.02313    0.01720    0.10257
 14 Pd   -0.04442    0.00069   -0.03656
 15 Pd   -0.06198    0.00548   -0.04759
 16 Pd    0.01452    0.00693    0.01333
 17 Pd    0.03478   -0.02519   -0.08351
 18 Pd    0.05397    0.01756    0.02003
 19 Pd    0.01364   -0.05452   -0.02689
 20 Pd   -0.00084   -0.03474   -0.04014
 21 Pd    0.03962   -0.00305   -0.09179
 22 Pd   -0.02722   -0.03763   -0.03378
 23 Pd    0.02457    0.02697    0.00716
 24 Pd   -0.04668   -0.01476   -0.03481
 25 Au    0.11631   -0.00976    0.06285
 26 Pd    0.06372   -0.02230    0.07896
 27 Au   -0.12455   -0.13431    0.15377
 28 Pd   -0.04887    0.03056    0.04348
 29 Au   -0.02780    0.03281    0.17595
 30 Pd    0.00120    0.04725    0.03441
 31 Pd   -0.03595    0.02018    0.01723
 32 Pd    0.06267   -0.04326    0.02770
 33 Pd    0.06848    0.00733    0.04980
 34 Pd   -0.00778    0.08232   -0.04094
 35 Pd   -0.07662    0.03763    0.01871
 36 Pd    0.02875   -0.03668   -0.10502
 37 Pd    0.01539   -0.00529   -0.05884
 38 Pd   -0.00581    0.06317   -0.05389
 39 Pd   -0.00633    0.02965   -0.03461
 40 Pd   -0.06328    0.03221    0.09558
 41 Pd   -0.08804    0.03683    0.09046
 42 Pd    0.02925    0.02432    0.00138
 43 Pd   -0.05814   -0.02974    0.06754
 44 Pd    0.00156   -0.09047    0.07161
 45 Pd    0.00309    0.00002   -0.01289
 46 Pd    0.05239   -0.03771   -0.02774
 47 Pd    0.03274   -0.03956   -0.06181
 48 Pd   -0.02771   -0.01906    0.04835
 49 Pd    0.01431   -0.00878   -0.03566
 50 Pd   -0.03346    0.00964   -0.02055
 51 Pd   -0.05419   -0.02945   -0.11053
 52 Au    0.05549    0.00695    0.06909
 53 Pd   -0.00410   -0.01240   -0.04835
 54 Pd   -0.01684   -0.03544   -0.08784
 55 Au   -0.07409   -0.00295   -0.07146
 56 Pd   -0.10492   -0.00873    0.05654
 57 Pd    0.14462    0.02998    0.03125
 58 Au    0.08865    0.07885   -0.05613
 59 Au   -0.13284   -0.04094    0.01919
 60 Pd    0.04264    0.05065    0.09032
 61 Pd    0.04402   -0.02564    0.02786
 62 Au    0.01888   -0.01460    0.20332
 63 Pd    0.00886   -0.01394    0.03856

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691990   -0.017367   10.012264    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.087626    2.453528    9.909864    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540132   -0.031008   10.009073    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.992610    2.453796    9.913872    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.406103    3.280384   12.327187    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.970383    0.812186   12.306806    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.542945    3.287496   12.339258    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.109731    0.809726   12.316660    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537031    1.663079   14.646122    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.979769    4.082807   14.649836    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381739    1.659914   14.609981    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787417    4.097450   14.607441    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.213879    4.914114   17.015806    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.771126    2.458593   17.013435    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.353941    4.926834   16.940405    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.934904    2.461675   16.934597    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541128    4.951075    9.989969    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.969327    7.362062    9.988581    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.394890    4.931623   10.007836    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794127    7.367035   10.006421    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.205489    8.194315   12.283292    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.778588    5.731684   12.310015    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.396666    8.177162   12.282139    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.989697    5.732726   12.309051    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.391925    6.515891   14.621142    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.805451    9.011762   14.639386    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.199343    6.527886   14.615747    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.646442    9.019584   14.626658    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.365113    0.007246   16.967266    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.644444    7.377193   17.042508    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.531965    0.027731   16.973899    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766940    7.375839   16.963812    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.388010   -0.016523   10.011016    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.819100    2.459084   10.014454    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865146    0.021403    9.995697    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.260662    2.459277   10.007481    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.682955    3.262095   12.330012    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.291141    0.845465   12.299865    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.204404    3.265726   12.318450    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.787194    0.841073   12.321076    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.210470    1.665889   14.597206    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.640727    4.081481   14.630870    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.705200    1.673434   14.625864    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.101377    4.079834   14.651825    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539598    4.894652   16.958193    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.119934    2.460499   16.936203    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.726576    4.896830   16.941491    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.319106    2.452653   16.940442    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.202320    4.905496   10.003337    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637771    7.381952    9.994205    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.697345    4.924866    9.989410    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.110521    7.361783    9.984552    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.532069    8.198389   12.279325    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.111815    5.731665   12.302554    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046234    8.199314   12.293105    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.627679    5.731340   12.309603    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053882    6.531931   14.631029    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.454811    9.027131   14.624233    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.535176    6.521742   14.649900    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.964164    9.027086   14.633142    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.723093    0.015771   16.979270    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.977723    7.351030   16.974203    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864606   -0.012019   17.045553    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.122321    7.361432   16.964949    ( 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 20:35:40  -187.260452  -2.37
iter:   2 20:39:01  -197.595846  -1.99  -2.17
iter:   3 20:42:23  -185.921329  -2.45  -1.82
iter:   4 20:45:44  -185.334617  -3.18  -2.49
iter:   5 20:49:06  -185.275561  -3.84  -2.86
iter:   6 20:52:26  -185.265152c -4.20  -3.03
iter:   7 20:55:44  -185.260650c -4.89  -3.15
iter:   8 20:59:00  -185.256728c -4.74  -3.23
iter:   9 21:02:17  -185.254921c -4.91  -3.38
iter:  10 21:05:37  -185.254884c -5.52  -3.53
iter:  11 21:09:02  -185.257721c -5.68  -3.56
iter:  12 21:12:30  -185.254052c -5.72  -3.45
iter:  13 21:16:01  -185.253953c -5.60  -3.68
iter:  14 21:19:32  -185.253809c -6.18  -3.83
iter:  15 21:23:04  -185.253653c -6.47  -3.90
iter:  16 21:26:38  -185.253573c -6.62  -3.95
iter:  17 21:30:09  -185.255189c -6.17  -3.97
iter:  18 21:33:37  -185.253399c -6.34  -3.71
iter:  19 21:37:02  -185.253349c -6.70  -4.12c
iter:  20 21:40:23  -185.253369c -6.90  -4.25c
iter:  21 21:43:45  -185.253349c -7.18  -4.35c
iter:  22 21:47:07  -185.253349c -7.22  -4.40c
iter:  23 21:50:35  -185.253533c -7.20  -4.47c
iter:  24 21:54:03  -185.253367c -7.58c -4.34c

Converged after 24 iterations.

Dipole moment: (-25.024727, 5.697275, -0.016022) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -327.099915
Potential:      +52.168300
External:        +0.000000
XC:             +95.985172
Entropy (-ST):   -3.580115
Local:           -4.516868
--------------------------
Free energy:   -187.043425
Extrapolated:  -185.253367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45865    1.44684
  0   478     -0.44349    1.38418
  0   479     -0.43139    1.33146
  0   480     -0.41545    1.25877

  1   477     -0.40657    1.21687
  1   478     -0.39417    1.15708
  1   479     -0.38114    1.09296
  1   480     -0.35036    0.93941


Fermi level: -0.36250

No gap

Forces in eV/Ang:
  0 Pd   -0.01930   -0.01127   -0.01361
  1 Au    0.01809    0.00467   -0.11604
  2 Pd   -0.00921    0.03142   -0.01714
  3 Au   -0.01301    0.02165   -0.12255
  4 Pd   -0.06524    0.00681   -0.08830
  5 Pd   -0.02517    0.04990   -0.02757
  6 Au    0.00718   -0.00592   -0.11870
  7 Pd    0.02107    0.04660   -0.04155
  8 Pd    0.02784   -0.01666   -0.07177
  9 Pd   -0.04048   -0.00704   -0.06064
 10 Pd   -0.00228   -0.03238    0.03194
 11 Pd    0.07186    0.00011    0.09967
 12 Au    0.00139    0.00303    0.08863
 13 Au    0.00865   -0.00578    0.08285
 14 Pd    0.00501   -0.00832    0.01706
 15 Pd   -0.01134   -0.01394    0.01964
 16 Pd    0.01666   -0.01540   -0.01226
 17 Pd   -0.02156   -0.00002   -0.07108
 18 Pd    0.00554   -0.02406   -0.03205
 19 Pd    0.02963   -0.02525   -0.07748
 20 Pd    0.00881    0.00407    0.04783
 21 Pd    0.04059   -0.01041    0.01450
 22 Pd   -0.01128    0.02219    0.06760
 23 Pd   -0.03910   -0.02159    0.01102
 24 Pd    0.01447    0.05726   -0.03108
 25 Au   -0.06467   -0.00514   -0.00656
 26 Pd    0.02900   -0.02032    0.10869
 27 Au    0.04006   -0.01610    0.01931
 28 Pd   -0.01103    0.02033    0.01457
 29 Au   -0.03341   -0.00836    0.12193
 30 Pd    0.00617    0.00817    0.06457
 31 Pd    0.01055    0.00474    0.00944
 32 Pd    0.04100    0.00291   -0.02478
 33 Pd   -0.00910    0.00161   -0.02427
 34 Pd   -0.00683    0.00243   -0.03573
 35 Pd    0.00705    0.03571   -0.03456
 36 Pd    0.04544    0.02005   -0.08731
 37 Pd   -0.00761   -0.03134    0.02763
 38 Pd    0.01909    0.04510    0.02989
 39 Pd    0.00659   -0.02523    0.00765
 40 Pd   -0.01129   -0.02683    0.11661
 41 Pd   -0.07635    0.04138    0.03276
 42 Pd   -0.01875   -0.09223   -0.03127
 43 Pd    0.04885    0.03510   -0.08487
 44 Pd   -0.00387   -0.01465    0.04978
 45 Pd   -0.00259   -0.01662    0.05824
 46 Pd   -0.00840    0.01279    0.02968
 47 Pd   -0.03239   -0.03608   -0.01648
 48 Pd    0.00180    0.00244   -0.03249
 49 Pd   -0.00676   -0.02114   -0.07500
 50 Pd   -0.02276   -0.01947   -0.03441
 51 Pd    0.01365   -0.00173   -0.07601
 52 Au    0.00345   -0.00046   -0.02896
 53 Pd    0.00440   -0.01731    0.01526
 54 Pd   -0.00889   -0.00587    0.04290
 55 Au    0.00150   -0.01350    0.00431
 56 Pd   -0.03829    0.03578    0.03597
 57 Pd    0.01938    0.01913    0.05745
 58 Au   -0.01663   -0.01115   -0.00969
 59 Au    0.02904    0.03981    0.07193
 60 Pd   -0.00149    0.00778    0.02703
 61 Pd   -0.00191    0.01187    0.01271
 62 Au    0.01643   -0.00160    0.11194
 63 Pd    0.01530   -0.00844   -0.00044

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686389   -0.022904   10.012879    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.088088    2.454693    9.878360    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.538868   -0.030478   10.009078    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.993395    2.457730    9.883048    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.398962    3.280568   12.311237    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966351    0.823928   12.294983    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.545364    3.284358   12.314467    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.112290    0.818726   12.308102    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539800    1.663282   14.639671    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.979564    4.079477   14.646956    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384387    1.662728   14.613490    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799208    4.095684   14.622987    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.213491    4.913597   17.039525    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.768681    2.458663   17.035346    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.350301    4.927035   16.940098    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.928335    2.460502   16.933564    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544084    4.953156    9.987827    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.969032    7.359955    9.974473    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.399711    4.930933   10.005228    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.798423    7.360889    9.995685    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.205635    8.193749   12.284451    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.783770    5.729941   12.307436    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.396089    8.177072   12.286068    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.988803    5.730845   12.309989    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.393469    6.518974   14.614246    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.802637    9.010824   14.641711    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204187    6.521606   14.631567    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.647991    9.012878   14.634828    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.360337    0.011978   16.972773    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.639997    7.377971   17.075721    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.532005    0.033701   16.986384    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763777    7.377696   16.967187    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.397179   -0.019669   10.010028    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.823149    2.459781   10.014809    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.863959    0.027386    9.988800    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.256022    2.465780   10.004447    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.688142    3.261725   12.315460    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.291572    0.843865   12.299317    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205597    3.273192   12.320374    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786867    0.841262   12.321115    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.205895    1.666573   14.612803    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.627690    4.087008   14.638663    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704222    1.665891   14.620936    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.103397    4.081606   14.645243    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539127    4.886846   16.968584    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.119600    2.458620   16.941906    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.730190    4.895081   16.943342    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.319914    2.445722   16.934636    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.200089    4.904056   10.001362    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637900    7.379819    9.982144    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.692416    4.923744    9.982864    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.108989    7.359245    9.968248    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.533998    8.199370   12.274354    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.111255    5.728619   12.301079    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043706    8.197926   12.292679    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.624194    5.729155   12.306464    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.044619    6.534102   14.637867    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.461625    9.032687   14.632166    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.536131    6.520205   14.648014    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.963141    9.032463   14.643446    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.726857    0.020563   16.989635    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.981312    7.349320   16.979552    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.867556   -0.014106   17.078889    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.124857    7.358604   16.968010    ( 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 21:58:55  -186.504621  -2.40
iter:   2 22:02:14  -189.187697  -2.34  -2.25
iter:   3 22:05:30  -186.345394  -2.65  -2.06
iter:   4 22:08:48  -185.323897  -3.61  -2.34
iter:   5 22:12:10  -185.302147  -4.18  -2.97
iter:   6 22:15:33  -185.296943c -4.43  -3.07
iter:   7 22:18:56  -185.290148c -4.73  -3.14
iter:   8 22:22:19  -185.286209c -4.71  -3.28
iter:   9 22:25:42  -185.285855c -5.37  -3.45
iter:  10 22:29:06  -185.286012c -5.67  -3.52
iter:  11 22:32:31  -185.287113c -5.51  -3.51
iter:  12 22:35:56  -185.284694c -5.70  -3.53
iter:  13 22:39:20  -185.284037c -5.85  -3.79
iter:  14 22:42:44  -185.284277c -6.32  -3.90
iter:  15 22:46:09  -185.283922c -6.48  -4.04c
iter:  16 22:49:32  -185.283703c -6.53  -4.07c
iter:  17 22:52:56  -185.283752c -6.49  -4.06c
iter:  18 22:56:20  -185.283649c -6.93  -4.22c
iter:  19 22:59:45  -185.283634c -7.19  -4.31c
iter:  20 23:03:09  -185.283742c -6.97  -4.46c
iter:  21 23:06:34  -185.283746c -7.56c -4.61c

Converged after 21 iterations.

Dipole moment: (-23.729177, 5.464280, -0.017131) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -333.950395
Potential:      +57.798944
External:        +0.000000
XC:             +97.195932
Entropy (-ST):   -3.572735
Local:           -4.541859
--------------------------
Free energy:   -187.070114
Extrapolated:  -185.283746

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46253    1.44427
  0   478     -0.44611    1.37607
  0   479     -0.43539    1.32912
  0   480     -0.42009    1.25929

  1   477     -0.40889    1.20634
  1   478     -0.39769    1.15214
  1   479     -0.38494    1.08939
  1   480     -0.35367    0.93336


Fermi level: -0.36702

No gap

Forces in eV/Ang:
  0 Pd    0.00851    0.01452   -0.01495
  1 Au   -0.00397   -0.01209   -0.06692
  2 Pd    0.00136    0.02660   -0.03183
  3 Au    0.00111   -0.01692   -0.08869
  4 Pd    0.00442    0.01141    0.02231
  5 Pd    0.03053   -0.04546    0.03579
  6 Au   -0.01843    0.02209   -0.02655
  7 Pd   -0.00302   -0.01432   -0.02254
  8 Pd    0.00697   -0.02836   -0.06785
  9 Pd   -0.03350    0.00983   -0.08792
 10 Pd   -0.01859   -0.04665   -0.00246
 11 Pd   -0.04910    0.00643    0.01686
 12 Au    0.00796    0.00009    0.07058
 13 Au    0.00662   -0.01318    0.04489
 14 Pd    0.02339   -0.01003    0.00372
 15 Pd    0.02892   -0.00698    0.01840
 16 Pd    0.00000   -0.01049   -0.04047
 17 Pd   -0.01716    0.00890   -0.00617
 18 Pd   -0.02584   -0.01279   -0.04108
 19 Pd    0.00586    0.01683   -0.02081
 20 Pd    0.01145    0.01273    0.05152
 21 Pd    0.00023    0.00029    0.05970
 22 Pd    0.00093    0.01950    0.01240
 23 Pd   -0.02800    0.00501   -0.02375
 24 Pd    0.01512    0.02135    0.00969
 25 Au   -0.00217    0.01577   -0.00666
 26 Pd   -0.00541    0.03847    0.06671
 27 Au    0.02388    0.04513   -0.01130
 28 Pd    0.02296   -0.01726    0.00536
 29 Au   -0.00249    0.00156    0.04835
 30 Pd    0.00055   -0.03427    0.00045
 31 Pd    0.02676   -0.00217    0.00234
 32 Pd   -0.01105    0.02442   -0.02409
 33 Pd   -0.03921   -0.00396   -0.03619
 34 Pd    0.00830   -0.03371   -0.01156
 35 Pd    0.04530   -0.00354   -0.03145
 36 Pd    0.01045    0.02320   -0.00935
 37 Pd   -0.03809   -0.00089    0.04386
 38 Pd    0.00211   -0.04283    0.06252
 39 Pd    0.01625   -0.01291    0.03923
 40 Pd    0.01057   -0.04620    0.04805
 41 Pd    0.05705   -0.01800   -0.01579
 42 Pd   -0.00360    0.00606   -0.03040
 43 Pd    0.01649   -0.00713   -0.07889
 44 Pd   -0.00616    0.03413   -0.01852
 45 Pd   -0.01266   -0.00477   -0.00312
 46 Pd   -0.03541    0.01835    0.01452
 47 Pd   -0.03932    0.00182    0.01162
 48 Pd    0.01517    0.01328   -0.05230
 49 Pd   -0.00540   -0.00576   -0.02301
 50 Pd    0.01069   -0.00895   -0.02880
 51 Pd    0.02720    0.00357   -0.00047
 52 Au   -0.02168   -0.01606   -0.03378
 53 Pd   -0.01084    0.03069    0.00367
 54 Pd    0.00845    0.00578    0.04622
 55 Au    0.04841    0.02249    0.02960
 56 Pd    0.02726    0.02827    0.02546
 57 Pd   -0.01437   -0.01678    0.04438
 58 Au   -0.03216    0.00639    0.02796
 59 Au   -0.00394    0.00523    0.06352
 60 Pd   -0.01664   -0.02716    0.00051
 61 Pd   -0.03003    0.02026   -0.01817
 62 Au   -0.00569   -0.01070    0.04002
 63 Pd   -0.00334    0.00887   -0.01958

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.685116   -0.023680   10.011998    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.088162    2.453946    9.859439    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.538758   -0.027788   10.006115    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.993507    2.457199    9.862321    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397673    3.281383   12.308041    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968329    0.823893   12.292892    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.544282    3.284571   12.300401    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.112801    0.820734   12.302048    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540759    1.660105   14.631451    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.977441    4.079275   14.638003    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384120    1.660672   14.614548    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797183    4.095025   14.630491    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.214098    4.913015   17.056234    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.768145    2.457507   17.048132    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.351084    4.926037   16.939495    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.928817    2.459624   16.934259    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.545000    4.952925    9.982721    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.967867    7.359907    9.968957    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.399002    4.929896   10.000355    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.800232    7.360413    9.990607    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.206900    8.194401   12.289497    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.785474    5.729548   12.311903    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.395706    8.178336   12.287047    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.986246    5.731718   12.307365    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.394677    6.521293   14.613133    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.804711    9.012340   14.642901    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.205741    6.524212   14.644217    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.648398    9.014021   14.638531    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.360897    0.011600   16.975701    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.638349    7.379147   17.093162    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.532005    0.032167   16.989906    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765179    7.378308   16.968686    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.399187   -0.018551   10.007733    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.821095    2.459629   10.011873    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864560    0.026665    9.985087    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.258509    2.467488   10.000621    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.690800    3.263401   12.309295    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.287518    0.843681   12.302896    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205801    3.270772   12.327033    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788500    0.840729   12.325097    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204760    1.662250   14.623305    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.630145    4.086556   14.640318    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704332    1.666244   14.616270    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.104136    4.080168   14.636316    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.538329    4.887100   16.970091    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.118068    2.457733   16.942109    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.728151    4.895841   16.944669    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.316563    2.443644   16.933357    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.200683    4.904817    9.995862    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637665    7.378646    9.976183    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.691926    4.922814    9.977533    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.110568    7.358368    9.962317    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.532950    8.197875   12.270476    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.109623    5.731429   12.299917    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043772    8.197634   12.295793    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.627556    5.731356   12.307666    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043715    6.537438   14.643523    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464364    9.032634   14.639626    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.534457    6.522132   14.649926    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.959415    9.033360   14.653495    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.726836    0.019587   16.994154    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.979652    7.350560   16.979334    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.867867   -0.016292   17.096034    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.125156    7.358674   16.967321    ( 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 23:11:26  -185.673646  -2.95
iter:   2 23:14:45  -186.883158  -2.87  -2.53
iter:   3 23:18:05  -185.591565  -3.14  -2.25
iter:   4 23:21:25  -185.311115  -4.02  -2.59
iter:   5 23:24:46  -185.305964c -4.72  -3.20
iter:   6 23:28:07  -185.301970c -5.03  -3.33
iter:   7 23:31:29  -185.299883c -5.00  -3.44
iter:   8 23:34:50  -185.299510c -5.53  -3.61
iter:   9 23:38:10  -185.299174c -6.15  -3.70
iter:  10 23:41:28  -185.300114c -6.07  -3.77
iter:  11 23:44:51  -185.299124c -5.93  -3.71
iter:  12 23:48:16  -185.298818c -6.27  -3.81
iter:  13 23:51:41  -185.298684c -6.71  -4.06c
iter:  14 23:55:03  -185.298627c -7.04  -4.08c
iter:  15 23:58:25  -185.298502c -6.93  -4.14c
iter:  16 00:01:46  -185.298636c -6.96  -4.21c
iter:  17 00:05:07  -185.298375c -6.96  -4.15c
iter:  18 00:08:29  -185.298432c -7.20  -4.33c
iter:  19 00:11:52  -185.298413c -7.48c -4.40c

Converged after 19 iterations.

Dipole moment: (-23.684345, 5.694143, -0.016535) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -338.963311
Potential:      +62.051234
External:        +0.000000
XC:             +97.950347
Entropy (-ST):   -3.566818
Local:           -4.553274
--------------------------
Free energy:   -187.081822
Extrapolated:  -185.298413

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46464    1.44390
  0   478     -0.44747    1.37244
  0   479     -0.43726    1.32767
  0   480     -0.42237    1.25968

  1   477     -0.41014    1.20181
  1   478     -0.39944    1.14995
  1   479     -0.38715    1.08939
  1   480     -0.35576    0.93281


Fermi level: -0.36922

No gap

Forces in eV/Ang:
  0 Pd    0.01290    0.01753   -0.00695
  1 Au   -0.00789   -0.01500   -0.02551
  2 Pd    0.00770    0.00627   -0.01554
  3 Au    0.00563   -0.02315   -0.02959
  4 Pd    0.01057    0.00105    0.01006
  5 Pd    0.03357   -0.03094    0.00387
  6 Au   -0.00333    0.00359   -0.01269
  7 Pd   -0.01484   -0.02102   -0.02960
  8 Pd    0.00205    0.01453   -0.04125
  9 Pd   -0.03979    0.00711   -0.05597
 10 Pd   -0.00826   -0.01879    0.00950
 11 Pd   -0.02483    0.00526    0.01426
 12 Au    0.00589   -0.00570    0.01618
 13 Au    0.00270   -0.00867    0.00483
 14 Pd    0.00845   -0.00791   -0.00839
 15 Pd    0.01293    0.00565   -0.00968
 16 Pd   -0.00506   -0.00868   -0.04847
 17 Pd    0.00517    0.00822    0.00632
 18 Pd   -0.01257   -0.00235   -0.01356
 19 Pd   -0.00130    0.01937    0.02140
 20 Pd    0.00447    0.00228    0.00723
 21 Pd    0.00747   -0.00134    0.03077
 22 Pd    0.00072    0.01669    0.00684
 23 Pd   -0.00477    0.01275   -0.02672
 24 Pd    0.00160    0.01194    0.01116
 25 Au   -0.04347    0.02162   -0.01550
 26 Pd    0.00496   -0.00334    0.04362
 27 Au    0.03817    0.02789   -0.00418
 28 Pd    0.02117   -0.01681    0.01056
 29 Au    0.01377   -0.00205    0.00725
 30 Pd   -0.00230   -0.01238   -0.00430
 31 Pd    0.01153   -0.01212    0.01064
 32 Pd   -0.02011    0.01530   -0.00380
 33 Pd   -0.01889    0.00007   -0.00417
 34 Pd    0.00839   -0.01782    0.00199
 35 Pd    0.02342   -0.01659   -0.00233
 36 Pd   -0.00677    0.00704   -0.02225
 37 Pd   -0.02020   -0.00420    0.02807
 38 Pd   -0.00019   -0.01950    0.03105
 39 Pd    0.00793   -0.00916    0.02110
 40 Pd   -0.00163   -0.01728    0.03983
 41 Pd    0.02719   -0.00188   -0.00746
 42 Pd    0.00140   -0.00012   -0.01396
 43 Pd    0.02609   -0.00373   -0.03984
 44 Pd   -0.00358    0.01519   -0.04257
 45 Pd   -0.00091    0.00345   -0.03601
 46 Pd   -0.02173    0.00632   -0.00142
 47 Pd   -0.02313    0.00764    0.01630
 48 Pd    0.00762    0.00709   -0.00257
 49 Pd   -0.00439    0.00960    0.01293
 50 Pd    0.01451   -0.00197   -0.01592
 51 Pd    0.00669    0.00877    0.01184
 52 Au   -0.00731    0.00116   -0.00172
 53 Pd   -0.00081    0.02542   -0.00534
 54 Pd    0.00924    0.02160    0.01972
 55 Au    0.00079    0.00609    0.02501
 56 Pd    0.01593    0.01360    0.02665
 57 Pd   -0.03004   -0.01105    0.02434
 58 Au   -0.01533   -0.02170    0.00164
 59 Au    0.02981    0.00446    0.00616
 60 Pd   -0.00987   -0.01634   -0.00571
 61 Pd   -0.01313   -0.00492    0.00265
 62 Au   -0.01295    0.00146    0.02236
 63 Pd   -0.01819    0.00327    0.00657

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.685675   -0.022262   10.010952    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.087542    2.451655    9.843797    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539843   -0.025783   10.002904    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.994088    2.454021    9.845732    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397879    3.281490   12.305592    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.973559    0.821657   12.289534    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.543850    3.283818   12.287352    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.111126    0.820032   12.293363    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541409    1.661074   14.621817    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.971231    4.079786   14.626521    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383708    1.658672   14.617325    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.794201    4.094812   14.638448    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.215096    4.911548   17.068548    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.767912    2.455910   17.056693    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.351919    4.924388   16.937385    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.929824    2.460182   16.932265    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544937    4.951634    9.973024    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.968698    7.360726    9.965758    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.397751    4.929302    9.996375    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.801195    7.362180    9.990977    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.208123    8.194492   12.292188    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.788232    5.729034   12.317139    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.395228    8.180974   12.288308    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.984735    5.734377   12.302218    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.394823    6.524127   14.613581    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.800092    9.016198   14.641932    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.208361    6.524055   14.658294    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.652949    9.016607   14.642025    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.363533    0.009473   16.979483    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.639222    7.379799   17.105649    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.531663    0.030578   16.991825    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766906    7.377012   16.971413    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.398202   -0.016450   10.006539    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.818457    2.459725   10.010756    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865957    0.025040    9.982939    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.261893    2.466437    9.998807    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.691511    3.264659   12.300920    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282915    0.842744   12.307947    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205847    3.268044   12.333984    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790315    0.839469   12.329557    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.202879    1.658243   14.636163    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633437    4.086937   14.641539    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704958    1.666239   14.611919    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.107900    4.078693   14.626962    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.537434    4.887895   16.965522    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.117338    2.457818   16.936605    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.724809    4.896529   16.944691    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.312018    2.443068   16.934235    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.201620    4.905904    9.993831    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637080    7.379450    9.974658    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.693284    4.922192    9.972199    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.111411    7.358857    9.959321    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.532278    8.197614   12.269387    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.108759    5.736255   12.297837    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044891    8.200369   12.298923    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.627765    5.733037   12.310939    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043854    6.540961   14.651244    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.463144    9.031589   14.647405    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.532670    6.520505   14.650024    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.960721    9.034144   14.659364    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.726063    0.017581   16.996916    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.977716    7.349822   16.980360    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.866367   -0.017250   17.111212    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.122647    7.358870   16.968811    ( 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 00:16:41  -185.693358  -2.94
iter:   2 00:20:00  -188.038199  -2.75  -2.53
iter:   3 00:23:19  -185.437321  -3.09  -2.13
iter:   4 00:26:36  -185.318033  -3.98  -2.80
iter:   5 00:29:51  -185.314561c -4.59  -3.23
iter:   6 00:33:05  -185.310177c -5.10  -3.32
iter:   7 00:36:21  -185.308330c -5.08  -3.45
iter:   8 00:39:40  -185.307922c -5.43  -3.60
iter:   9 00:42:59  -185.307479c -6.07  -3.71
iter:  10 00:46:23  -185.308025c -6.08  -3.77
iter:  11 00:49:49  -185.307763c -5.88  -3.77
iter:  12 00:53:15  -185.307278c -6.23  -3.74
iter:  13 00:56:41  -185.307030c -6.49  -4.02c
iter:  14 01:00:07  -185.307000c -6.94  -4.08c
iter:  15 01:03:34  -185.306904c -6.95  -4.14c
iter:  16 01:06:58  -185.306945c -6.98  -4.21c
iter:  17 01:10:23  -185.306794c -6.86  -4.24c
iter:  18 01:13:49  -185.306882c -7.09  -4.27c
iter:  19 01:17:08  -185.306809c -7.51c -4.39c

Converged after 19 iterations.

Dipole moment: (-23.644046, 5.883359, -0.016120) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -341.431011
Potential:      +64.071315
External:        +0.000000
XC:             +98.394995
Entropy (-ST):   -3.561811
Local:           -4.561203
--------------------------
Free energy:   -187.087715
Extrapolated:  -185.306809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46655    1.44339
  0   478     -0.44925    1.37130
  0   479     -0.43945    1.32830
  0   480     -0.42442    1.25967

  1   477     -0.41168    1.19937
  1   478     -0.40123    1.14870
  1   479     -0.38944    1.09064
  1   480     -0.35777    0.93264


Fermi level: -0.37127

No gap

Forces in eV/Ang:
  0 Pd    0.00285    0.00946   -0.01304
  1 Au    0.00422   -0.00060   -0.00730
  2 Pd    0.00688   -0.00901   -0.01668
  3 Au   -0.00059   -0.00246    0.00246
  4 Pd    0.00931   -0.00035    0.01124
  5 Pd    0.00407   -0.00521    0.00823
  6 Au    0.00001   -0.00073   -0.02528
  7 Pd   -0.00020   -0.00658   -0.00921
  8 Pd    0.00217   -0.00630   -0.02258
  9 Pd    0.00527    0.00288   -0.02415
 10 Pd   -0.00376    0.01563    0.00353
 11 Pd   -0.01091    0.00069   -0.00997
 12 Au   -0.00009   -0.00512    0.00138
 13 Au   -0.00838    0.00039    0.00194
 14 Pd   -0.00711   -0.00578   -0.00866
 15 Pd    0.00010    0.00348   -0.02455
 16 Pd   -0.00588   -0.00608   -0.03636
 17 Pd    0.00734    0.00631    0.01383
 18 Pd   -0.00094    0.00196    0.00238
 19 Pd   -0.00508    0.00834    0.03418
 20 Pd    0.00139    0.00578    0.01864
 21 Pd   -0.00887   -0.00184    0.01619
 22 Pd   -0.00195   -0.00258   -0.00775
 23 Pd    0.00886    0.00471   -0.02747
 24 Pd   -0.00522   -0.00769    0.00865
 25 Au    0.03375    0.00131   -0.00332
 26 Pd   -0.00502    0.01134    0.00341
 27 Au   -0.03699    0.01124   -0.00369
 28 Pd    0.00017   -0.00305    0.02810
 29 Au   -0.00027    0.00131   -0.00495
 30 Pd   -0.00215   -0.00062   -0.02815
 31 Pd    0.00268   -0.00436    0.00926
 32 Pd   -0.00297   -0.00010   -0.00550
 33 Pd    0.01047    0.00196    0.01342
 34 Pd    0.00132   -0.00501    0.01383
 35 Pd   -0.01042   -0.01578    0.01079
 36 Pd   -0.00901    0.00267   -0.00599
 37 Pd   -0.00757    0.00755    0.00882
 38 Pd   -0.00095   -0.01016    0.01001
 39 Pd    0.00955    0.00179    0.01211
 40 Pd    0.00189    0.00070    0.00620
 41 Pd    0.01305   -0.01127   -0.00847
 42 Pd   -0.00946    0.02295   -0.00328
 43 Pd   -0.01292    0.00497   -0.02210
 44 Pd   -0.00409    0.00130   -0.03658
 45 Pd    0.00029    0.00103   -0.04506
 46 Pd    0.00048   -0.01331   -0.00514
 47 Pd    0.00763    0.00306    0.02238
 48 Pd    0.00429   -0.00257    0.02622
 49 Pd    0.00382    0.00365    0.03107
 50 Pd    0.00775    0.01042    0.00113
 51 Pd   -0.00230    0.01003    0.02188
 52 Au   -0.00013    0.00798    0.01825
 53 Pd   -0.00245    0.00182   -0.01813
 54 Pd    0.00879    0.00224    0.00444
 55 Au    0.00678   -0.00007    0.01675
 56 Pd    0.01208   -0.01035   -0.00683
 57 Pd    0.01522   -0.01326    0.00482
 58 Au   -0.00037    0.01549   -0.00988
 59 Au   -0.02273   -0.00787    0.00196
 60 Pd   -0.00853   -0.00317   -0.00457
 61 Pd   -0.00938   -0.00811    0.00276
 62 Au    0.00552   -0.01034   -0.00207
 63 Pd    0.00191   -0.00330    0.02343

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    61.672    61.672   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    337.290   337.290   1.0% |
Hamiltonian:                                35.187     0.138   0.0% |
 Atomic:                                     5.523     3.140   0.0% |
  XC Correction:                             2.383     2.383   0.0% |
 Calculate atomic Hamiltonians:             22.583    22.583   0.1% |
 Communicate:                                0.045     0.045   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.113     0.113   0.0% |
 XC 3D grid:                                 6.784     6.784   0.0% |
LCAO initialization:                       296.440     0.427   0.0% |
 LCAO eigensolver:                          12.618     0.003   0.0% |
  Calculate projections:                     0.198     0.198   0.0% |
  DenseAtomicCorrection:                     0.168     0.168   0.0% |
  Distribute overlap matrix:                 0.020     0.020   0.0% |
  Orbital Layouts:                           2.240     2.240   0.0% |
  Potential matrix:                          9.905     9.905   0.0% |
  Sum over cells:                            0.085     0.085   0.0% |
 LCAO to grid:                             280.403   280.403   0.9% |
 Set positions (LCAO WFS):                   2.991     0.740   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.612     1.612   0.0% |
  ST tci:                                    0.522     0.522   0.0% |
  mktci:                                     0.113     0.113   0.0% |
PWDescriptor:                                0.695     0.695   0.0% |
Redistribute:                                0.075     0.075   0.0% |
SCF-cycle:                               31796.806  1551.200   4.8% |-|
 Davidson:                               27188.262  5957.957  18.3% |------|
  Apply H:                                1971.655  1935.950   5.9% |-|
   HMM T:                                   35.705    35.705   0.1% |
  Subspace diag:                          4342.438     0.045   0.0% |
   calc_h_matrix:                         2865.052   843.626   2.6% ||
    Apply H:                              2021.426  1983.162   6.1% |-|
     HMM T:                                 38.264    38.264   0.1% |
   diagonalize:                             91.906    91.906   0.3% |
   rotate_psi:                            1385.435  1385.435   4.2% |-|
  calc. matrices:                         9489.785  5527.995  16.9% |------|
   Apply H:                               3961.790  3888.605  11.9% |----|
    HMM T:                                  73.185    73.185   0.2% |
  diagonalize:                            2588.484  2588.484   7.9% |--|
  rotate_psi:                             2837.943  2837.943   8.7% |--|
 Density:                                 1892.215     0.010   0.0% |
  Atomic density matrices:                   4.346     4.346   0.0% |
  Mix:                                     737.923   737.923   2.3% ||
  Multipole moments:                         0.235     0.235   0.0% |
  Pseudo density:                         1149.701  1149.691   3.5% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                             1065.955     3.766   0.0% |
  Atomic:                                  232.800   174.319   0.5% |
   XC Correction:                           58.480    58.480   0.2% |
  Calculate atomic Hamiltonians:           647.540   647.540   2.0% ||
  Communicate:                               0.464     0.464   0.0% |
  Poisson:                                   2.558     2.558   0.0% |
  XC 3D grid:                              178.828   178.828   0.5% |
 Orthonormalize:                            99.173     0.003   0.0% |
  calc_s_matrix:                            16.253    16.253   0.0% |
  inverse-cholesky:                          1.714     1.714   0.0% |
  projections:                              53.962    53.962   0.2% |
  rotate_psi_s:                             27.241    27.241   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     115.183   115.183   0.4% |
-------------------------------------------------------------------
Total:                                             32643.349 100.0%

Memory usage: 2.08 GiB
Date: Tue Mar 28 01:18:05 2023
