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

User:   lacmarco@node052.cluster
Date:   Mon Mar 27 18:53:28 2023
Arch:   x86_64
Pid:    2318
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: 254.18 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     Pd               
                 Pd     Pd    PPd    PPd    Pd     Pd       
                                                            
            Pd     Pd    PAu    PPd    Pd     Pd            
       Au     Pd    PPd    PPd    Pd     Au                 
                          Pd     Pd     Pd     Pd           
               Pd    APd    APd    PPd    Au                
                                                            
                Au    APd    PPd    PPd    Au               
           Pd    PPd    APd    PPd    Pd                    
                                                            
            Au     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 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 Pd    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 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Au     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 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 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Au     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 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     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 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 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 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 19:01:38  -240.663508
iter:   2 19:04:33  -225.421055  -1.29  -1.20
iter:   3 19:07:31  -238.921540  -1.37  -1.26
iter:   4 19:10:28  -211.273826  -1.26  -1.24
iter:   5 19:13:25  -200.375449  -0.72  -1.37
iter:   6 19:16:22  -193.355878  -1.81  -1.71
iter:   7 19:19:18  -189.255459  -2.13  -1.79
iter:   8 19:22:13  -187.326455  -2.28  -1.85
iter:   9 19:25:07  -188.641383  -2.21  -1.94
iter:  10 19:28:01  -186.270208  -2.38  -1.98
iter:  11 19:30:54  -185.966560  -3.12  -2.12
iter:  12 19:33:48  -185.822674c -3.20  -2.17
iter:  13 19:36:42  -185.664237c -3.10  -2.24
iter:  14 19:39:34  -185.573461c -3.05  -2.32
iter:  15 19:42:26  -185.630137c -3.44  -2.45
iter:  16 19:45:15  -185.452843c -3.54  -2.49
iter:  17 19:48:03  -185.404760c -3.85  -2.62
iter:  18 19:50:50  -185.358265c -3.73  -2.73
iter:  19 19:53:38  -185.349513c -4.39  -2.92
iter:  20 19:56:40  -185.340725c -4.58  -3.02
iter:  21 19:59:36  -185.342779c -4.60  -3.09
iter:  22 20:02:30  -185.339089c -4.86  -3.14
iter:  23 20:05:03  -185.335143c -5.00  -3.17
iter:  24 20:07:41  -185.332576c -5.10  -3.29
iter:  25 20:10:24  -185.336562c -5.28  -3.36
iter:  26 20:12:41  -185.332290c -5.49  -3.38
iter:  27 20:15:09  -185.333021c -5.89  -3.44
iter:  28 20:17:43  -185.333508c -5.67  -3.48
iter:  29 20:19:42  -185.333006c -5.88  -3.44
iter:  30 20:21:39  -185.332753c -6.18  -3.61
iter:  31 20:23:52  -185.333705c -5.91  -3.69
iter:  32 20:26:26  -185.332657c -6.21  -3.79
iter:  33 20:28:56  -185.333072c -6.30  -3.79
iter:  34 20:31:28  -185.332665c -6.50  -3.99
iter:  35 20:34:02  -185.333000c -6.75  -3.99
iter:  36 20:36:47  -185.332709c -7.01  -4.08c
iter:  37 20:39:55  -185.332619c -6.93  -4.18c
iter:  38 20:42:37  -185.332259c -6.96  -4.26c
iter:  39 20:44:59  -185.332383c -7.10  -4.23c
iter:  40 20:47:29  -185.332201c -7.65c -4.39c

Converged after 40 iterations.

Dipole moment: (-32.865523, -0.004382, 0.015820) |e|*Ang

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

Kinetic:       -314.184796
Potential:      +40.460691
External:        +0.000000
XC:             +94.604515
Entropy (-ST):   -3.564469
Local:           -4.430377
--------------------------
Free energy:   -187.114436
Extrapolated:  -185.332201

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45846    1.49860
  0   478     -0.44195    1.43409
  0   479     -0.42209    1.35014
  0   480     -0.42089    1.34488

  1   477     -0.38290    1.16806
  1   478     -0.36442    1.07712
  1   479     -0.35551    1.03269
  1   480     -0.33516    0.93106


Fermi level: -0.34897

No gap

Forces in eV/Ang:
  0 Pd    0.00729   -0.25176    0.06608
  1 Au    0.03423   -0.26967   -0.67613
  2 Pd   -0.07184   -0.11300    0.04651
  3 Au    0.29267   -0.18941   -0.44887
  4 Pd    0.24460   -0.11174    0.25558
  5 Pd    0.03535   -0.11582    0.28501
  6 Pd    0.17682   -0.31301    0.50577
  7 Pd    0.09297   -0.29812    0.24553
  8 Pd   -0.10171   -0.09248   -0.19000
  9 Pd    0.02237    0.03301   -0.03161
 10 Pd    0.08908   -0.05554   -0.26209
 11 Pd   -0.14911    0.00513   -0.02013
 12 Pd   -0.10578    0.04171    0.01398
 13 Pd    0.03337    0.10810   -0.04317
 14 Pd    0.08095    0.12902   -0.08763
 15 Au    0.00901   -0.01517    0.41991
 16 Au    0.12550    0.04122   -0.86528
 17 Pd    0.20622    0.20963   -0.07914
 18 Pd    0.28889    0.08189   -0.06571
 19 Pd   -0.12350    0.01881    0.07101
 20 Pd   -0.18483    0.22302    0.23263
 21 Pd   -0.04445   -0.01901    0.07348
 22 Pd    0.08395    0.16023    0.07479
 23 Au    0.42698    0.09532    0.25618
 24 Pd    0.08570    0.05350    0.10104
 25 Pd   -0.00879   -0.01278   -0.02613
 26 Pd   -0.17419    0.20689    0.11664
 27 Pd   -0.01358   -0.00597   -0.03897
 28 Pd   -0.07862   -0.11614   -0.05610
 29 Pd   -0.01175    0.05214   -0.10591
 30 Pd   -0.07360   -0.13448   -0.08720
 31 Pd   -0.00926    0.02100   -0.09182
 32 Pd    0.07345    0.11984    0.05944
 33 Pd   -0.00214   -0.00459    0.08032
 34 Pd   -0.00365   -0.00385    0.09151
 35 Au   -0.33166   -0.08550   -0.62887
 36 Au    0.10126   -0.32775    0.27703
 37 Pd   -0.12095   -0.29454    0.22980
 38 Pd   -0.46935   -0.15442    0.06736
 39 Pd   -0.00189    0.00425    0.11596
 40 Pd   -0.10478   -0.04566   -0.21082
 41 Au   -0.13935   -0.07871    0.42442
 42 Pd    0.12362   -0.24155    0.07513
 43 Pd    0.21492   -0.04684    0.28724
 44 Pd   -0.06444    0.13607   -0.09015
 45 Pd   -0.12014   -0.02875   -0.07628
 46 Pd    0.09094    0.04685    0.01330
 47 Pd    0.06611    0.01021    0.03260
 48 Pd   -0.24989   -0.03413   -0.07898
 49 Au   -0.21397    0.15582   -0.61630
 50 Pd   -0.12415   -0.00130   -0.42155
 51 Au    0.09537    0.33443   -0.68343
 52 Pd    0.09380    0.39563    0.24872
 53 Au    0.00950    0.13838    0.48358
 54 Pd    0.00617    0.45189    0.36673
 55 Au   -0.39964    0.18314    0.04592
 56 Pd    0.09314    0.26858    0.27708
 57 Pd   -0.10622   -0.04581   -0.19712
 58 Pd   -0.00617    0.05867    0.22350
 59 Pd    0.13115   -0.03953   -0.17177
 60 Pd    0.14721   -0.01489   -0.07616
 61 Pd    0.08456   -0.12089   -0.08635
 62 Au   -0.00037    0.00722    0.42843
 63 Pd   -0.07073   -0.10777   -0.07932

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703000   -0.025176   10.006608    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.124459    2.430405    9.932387    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532616   -0.011300   10.004651    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.987832    2.438431    9.955113    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.401790    3.265322   12.342391    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962100    0.807542   12.345334    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.557483    3.245195   12.367410    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130333    0.789312   12.341385    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.529629    1.629000   14.614665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960802    4.098921   14.630504    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386237    1.632694   14.607456    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.781183    4.096133   14.631652    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204280    4.918915   16.951896    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799431    2.468182   16.946181    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.385425    4.927646   16.941735    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.959466    2.455855   16.992488    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.552351    4.918866    9.913472    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.979187    7.393079    9.992086    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.406218    4.922934    9.993429    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.783743    7.373997   10.007101    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.196375    8.213543   12.340095    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791649    5.731967   12.324180    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.385725    8.207263   12.324312    ( 0.0000,  0.0000,  0.0000)
  23 Au     8.001263    5.743401   12.342451    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.385899    6.558342   14.643769    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795215    9.009086   14.631052    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.197439    6.573681   14.645329    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632265    9.009767   14.629768    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.369468   -0.011614   16.944888    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632448    7.377330   16.939907    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.532441   -0.013448   16.941778    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795168    7.374216   16.941315    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.384674    0.011984   10.005944    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795880    2.456913   10.008032    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864378   -0.000385   10.009151    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.250341    2.448822    9.937113    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.712398    3.243721   12.344535    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.271412    0.789670   12.339813    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.167923    3.261054   12.323569    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.795905    0.819549   12.328429    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204380    1.633682   14.612583    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.619688    4.087749   14.676107    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.714633    1.614093   14.641178    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.142528    4.090936   14.662389    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.533357    4.928352   16.941483    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.109022    2.454497   16.942870    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.711365    4.919429   16.951828    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.290118    2.458393   16.953758    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.189869    4.911331    9.992102    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.612226    7.387698    9.938370    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.689856    4.914614    9.957845    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.130573    7.405559    9.931657    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549180    8.230804   12.341704    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.121986    5.747706   12.365191    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.053004    8.236429   12.353506    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.593658    5.752182   12.321425    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061701    6.579850   14.661373    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.460529    9.005783   14.613953    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539184    6.558859   14.656015    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.971680    9.006411   14.616488    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.716992   -0.001489   16.942882    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.967021    7.360028   16.941863    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864706    0.000722   16.993341    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.113963    7.361339   16.942566    ( 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 20:52:06  -207.688685  -1.21
iter:   2 20:55:25  -250.314333  -1.06  -1.67
iter:   3 20:59:06  -191.665392  -1.71  -1.44
iter:   4 21:01:39  -187.032525  -2.17  -2.01
iter:   5 21:03:57  -186.300834  -2.74  -2.27
iter:   6 21:06:30  -186.233470  -2.89  -2.38
iter:   7 21:09:03  -186.003321c -3.44  -2.39
iter:   8 21:11:38  -185.821449c -3.41  -2.50
iter:   9 21:14:14  -185.775861c -3.72  -2.72
iter:  10 21:16:48  -185.764873c -4.17  -2.87
iter:  11 21:19:20  -185.759287c -4.59  -2.97
iter:  12 21:21:58  -185.757490c -4.77  -3.04
iter:  13 21:24:30  -185.767344c -4.47  -3.10
iter:  14 21:26:53  -185.763249c -4.71  -3.04
iter:  15 21:30:04  -185.751980c -4.94  -3.14
iter:  16 21:33:13  -185.751367c -5.33  -3.34
iter:  17 21:36:22  -185.750761c -5.63  -3.39
iter:  18 21:38:57  -185.750417c -5.56  -3.46
iter:  19 21:41:22  -185.750123c -5.54  -3.52
iter:  20 21:43:58  -185.752239c -5.64  -3.50
iter:  21 21:46:39  -185.749319c -5.80  -3.50
iter:  22 21:49:10  -185.749263c -6.05  -3.70
iter:  23 21:51:31  -185.749211c -5.88  -3.77
iter:  24 21:54:03  -185.749174c -6.27  -3.87
iter:  25 21:56:24  -185.749003c -6.47  -3.93
iter:  26 21:58:47  -185.749523c -6.69  -3.96
iter:  27 22:01:27  -185.749107c -6.89  -3.95
iter:  28 22:03:52  -185.749244c -6.71  -4.06c
iter:  29 22:06:13  -185.749321c -6.82  -4.14c
iter:  30 22:08:41  -185.749355c -7.19  -4.24c
iter:  31 22:11:40  -185.749278c -7.52c -4.28c

Converged after 31 iterations.

Dipole moment: (-32.885636, 1.524357, 0.035839) |e|*Ang

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

Kinetic:       -331.885821
Potential:      +55.248149
External:        +0.000000
XC:             +97.085552
Entropy (-ST):   -3.580012
Local:           -4.407151
--------------------------
Free energy:   -187.539284
Extrapolated:  -185.749278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45924    1.47610
  0   478     -0.44847    1.43343
  0   479     -0.42836    1.34835
  0   480     -0.42198    1.32000

  1   477     -0.38936    1.16698
  1   478     -0.37455    1.09423
  1   479     -0.36356    1.03955
  1   480     -0.34489    0.94623


Fermi level: -0.35565

No gap

Forces in eV/Ang:
  0 Pd   -0.01360   -0.02488    0.09900
  1 Au   -0.00278   -0.04518   -0.20119
  2 Pd   -0.01271   -0.02861    0.09429
  3 Au    0.04121    0.01245   -0.10742
  4 Pd   -0.05207   -0.06631   -0.02543
  5 Pd    0.01074    0.02416   -0.01415
  6 Pd    0.10093   -0.03755   -0.13615
  7 Pd   -0.00097   -0.03109   -0.05839
  8 Pd    0.05750   -0.07953    0.14670
  9 Pd    0.04495   -0.04694    0.15290
 10 Pd   -0.04946   -0.01829    0.06828
 11 Pd   -0.05672    0.05095    0.05298
 12 Pd   -0.07616    0.06372    0.04907
 13 Pd    0.00967    0.02315   -0.09777
 14 Pd    0.01094    0.03582   -0.05635
 15 Au   -0.01553   -0.01618    0.11982
 16 Au    0.03832    0.01677   -0.18602
 17 Pd    0.03417    0.03050    0.06043
 18 Pd    0.05400    0.00718    0.02211
 19 Pd   -0.03360   -0.00377    0.10107
 20 Pd   -0.00645    0.01931    0.00788
 21 Pd    0.01621    0.05048    0.06076
 22 Pd    0.04996    0.01673    0.04376
 23 Au   -0.08563    0.01347   -0.14331
 24 Pd    0.05026    0.06444    0.07488
 25 Pd   -0.00520   -0.03328    0.07279
 26 Pd   -0.04533    0.05259    0.05806
 27 Pd   -0.06800    0.03333    0.07962
 28 Pd   -0.01873   -0.03219   -0.10789
 29 Pd   -0.03923    0.01371   -0.03593
 30 Pd   -0.02102   -0.03166   -0.10653
 31 Pd   -0.00664    0.03125   -0.01567
 32 Pd    0.02569    0.01535    0.09290
 33 Pd   -0.02508   -0.01811    0.03082
 34 Pd    0.01221    0.02919    0.08333
 35 Au   -0.02028   -0.02045   -0.17411
 36 Au   -0.07447   -0.06326   -0.12565
 37 Pd    0.01692    0.06863   -0.03359
 38 Pd    0.04742   -0.04843   -0.01242
 39 Pd   -0.01239    0.00351   -0.03509
 40 Pd   -0.01662   -0.11098    0.04905
 41 Au   -0.00384    0.04007    0.00266
 42 Pd   -0.00592   -0.09972    0.06958
 43 Pd    0.00937   -0.02303    0.16214
 44 Pd    0.02675    0.03173    0.00617
 45 Pd   -0.01003   -0.03701   -0.03245
 46 Pd    0.03235    0.03561    0.06669
 47 Pd    0.01244   -0.06623    0.04514
 48 Pd   -0.06911   -0.00578   -0.01595
 49 Au   -0.01599    0.04704   -0.19958
 50 Pd   -0.01030    0.00411   -0.00319
 51 Au    0.00389    0.00568   -0.15730
 52 Pd   -0.01483   -0.03786   -0.01652
 53 Au    0.03899    0.05619   -0.17604
 54 Pd   -0.03437    0.01673   -0.11064
 55 Au    0.02115    0.02226   -0.03459
 56 Pd   -0.08679    0.02220    0.08844
 57 Pd    0.07185    0.06217    0.12505
 58 Pd    0.08170    0.07815    0.08834
 59 Pd    0.00775   -0.02332    0.13598
 60 Pd    0.02858   -0.05022   -0.05388
 61 Pd    0.03896    0.00633   -0.05241
 62 Au    0.00726   -0.02576    0.11556
 63 Pd   -0.00094    0.02219    0.01583

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701582   -0.030583   10.018194    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.124517    2.422576    9.903092    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530457   -0.015645   10.015510    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.995468    2.437790    9.938539    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.398661    3.256846   12.342307    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963656    0.808969   12.346802    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.570455    3.237745   12.357808    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131213    0.782731   12.337571    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.534872    1.619275   14.628778    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.965982    4.094111   14.646979    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381744    1.630094   14.612182    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.773364    4.101789   14.637264    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.194785    4.926362   16.957439    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800848    2.471875   16.934974    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.387486    4.932954   16.934610    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.957854    2.453915   17.010118    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.557895    4.921147    9.883840    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.985131    7.398656    9.997889    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.415221    4.924592    9.995162    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.778739    7.373781   10.018966    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.193704    8.218033   12.343430    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.792959    5.737316   12.331640    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.392108    8.210803   12.329917    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.996379    5.745893   12.329413    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.392334    6.565994   14.653074    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.794551    9.005292   14.638777    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.190606    6.581658   14.652950    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624645    9.013368   14.638108    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.366575   -0.016385   16.932431    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.628010    7.379391   16.934834    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.529349   -0.018356   16.929141    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794339    7.377875   16.938618    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.388278    0.014943   10.016787    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.793100    2.454874   10.012273    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865682    0.002783   10.019283    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.244592    2.445666    9.911299    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.705285    3.233288   12.333661    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.271988    0.794089   12.338559    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.168156    3.254090   12.322918    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794522    0.819980   12.325801    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.201441    1.620996   14.615739    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.617786    4.091318   14.680903    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.715295    1.600567   14.649625    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.145838    4.087907   14.683263    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.535615    4.933284   16.941205    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.106644    2.450123   16.938493    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.715887    4.923842   16.959300    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.292187    2.451219   16.959066    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.179619    4.910333    9.989510    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.608197    7.394523    9.909888    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.687407    4.915052    9.953021    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.132012    7.409732    9.907111    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.548545    8.230840   12.342527    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.126374    5.755352   12.350968    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049291    8.243063   12.345234    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.591743    5.756573   12.318109    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053148    6.585141   14.674037    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.467301    9.012132   14.625609    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.548100    6.568074   14.668099    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.973924    9.003428   14.629616    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.721697   -0.007168   16.936151    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.972201    7.359441   16.935184    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.865500   -0.002033   17.010592    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.113109    7.362635   16.943464    ( 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 22:15:08  -189.914261  -2.15
iter:   2 22:17:42  -207.960289  -1.65  -2.01
iter:   3 22:20:28  -187.431191  -2.20  -1.70
iter:   4 22:23:11  -186.072996  -2.86  -2.32
iter:   5 22:25:54  -185.877878  -3.48  -2.70
iter:   6 22:28:34  -185.834745c -3.87  -2.88
iter:   7 22:32:06  -185.816592c -4.28  -2.98
iter:   8 22:34:46  -185.814287c -4.60  -3.09
iter:   9 22:37:24  -185.813328c -4.69  -3.12
iter:  10 22:40:00  -185.802471c -4.86  -3.16
iter:  11 22:42:39  -185.802196c -5.18  -3.39
iter:  12 22:45:18  -185.801271c -5.68  -3.47
iter:  13 22:47:55  -185.801546c -5.72  -3.54
iter:  14 22:50:49  -185.800902c -5.43  -3.59
iter:  15 22:53:20  -185.801839c -5.83  -3.61
iter:  16 22:55:36  -185.800250c -5.94  -3.68
iter:  17 22:58:02  -185.800274c -6.41  -3.78
iter:  18 23:00:39  -185.800187c -6.42  -3.88
iter:  19 23:03:13  -185.800117c -6.37  -3.90
iter:  20 23:05:48  -185.800020c -6.48  -4.08c
iter:  21 23:08:22  -185.801147c -6.12  -4.11c
iter:  22 23:11:03  -185.800006c -6.63  -3.93
iter:  23 23:13:32  -185.800095c -7.15  -4.33c
iter:  24 23:15:49  -185.800067c -7.28  -4.47c
iter:  25 23:18:22  -185.800108c -7.66c -4.53c

Converged after 25 iterations.

Dipole moment: (-31.926985, 2.756453, 0.043131) |e|*Ang

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

Kinetic:       -333.357190
Potential:      +56.317819
External:        +0.000000
XC:             +97.522131
Entropy (-ST):   -3.583330
Local:           -4.491203
--------------------------
Free energy:   -187.591773
Extrapolated:  -185.800108

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46269    1.47324
  0   478     -0.45566    1.44550
  0   479     -0.43246    1.34790
  0   480     -0.42170    1.29976

  1   477     -0.39333    1.16589
  1   478     -0.37844    1.09270
  1   479     -0.36637    1.03260
  1   480     -0.35061    0.95387


Fermi level: -0.35984

No gap

Forces in eV/Ang:
  0 Pd   -0.01780    0.02589    0.03528
  1 Au   -0.00146    0.01531   -0.09922
  2 Pd    0.01166    0.00974    0.03910
  3 Au   -0.03188    0.02678   -0.07952
  4 Pd   -0.04550    0.01971   -0.01015
  5 Pd   -0.01477    0.02601   -0.01888
  6 Pd   -0.03307    0.03076   -0.10929
  7 Pd    0.00601    0.08747   -0.01636
  8 Pd    0.02804    0.01708    0.04207
  9 Pd   -0.01116   -0.01062    0.01793
 10 Pd   -0.03512    0.00638    0.06647
 11 Pd    0.02265    0.00573   -0.02242
 12 Pd   -0.01080    0.02360    0.04753
 13 Pd    0.00422   -0.00302   -0.05242
 14 Pd   -0.01323    0.00406    0.03408
 15 Au   -0.00045   -0.01058    0.11051
 16 Au    0.00794   -0.00647   -0.10261
 17 Pd   -0.01772    0.00088    0.02189
 18 Pd   -0.00791   -0.00604    0.01264
 19 Pd    0.00668   -0.01061    0.04351
 20 Pd    0.07178   -0.03607   -0.00341
 21 Pd   -0.00461   -0.01051    0.07066
 22 Pd   -0.02953   -0.01563    0.09711
 23 Au   -0.06064   -0.04214   -0.01278
 24 Pd   -0.02805    0.00280   -0.05717
 25 Pd   -0.01156   -0.00268   -0.00960
 26 Pd    0.02161   -0.02124   -0.01296
 27 Pd    0.00738   -0.00515   -0.02833
 28 Pd   -0.00164    0.00544   -0.02701
 29 Pd   -0.02982   -0.00739    0.04600
 30 Pd   -0.00146    0.00088    0.02298
 31 Pd   -0.00289    0.01755    0.08959
 32 Pd    0.00375   -0.01205    0.02004
 33 Pd   -0.00038   -0.00230   -0.01596
 34 Pd    0.01015    0.00399    0.03061
 35 Au    0.02593    0.01641   -0.11289
 36 Au    0.03689    0.03834   -0.06668
 37 Pd    0.01014    0.04292   -0.00438
 38 Pd    0.07532    0.01533    0.01281
 39 Pd    0.00194   -0.01268    0.03143
 40 Pd    0.01943   -0.02553    0.05370
 41 Au    0.00282   -0.00990   -0.03256
 42 Pd   -0.02405    0.01620   -0.02976
 43 Pd   -0.02060    0.00449   -0.08183
 44 Pd    0.03739    0.01039    0.06861
 45 Pd    0.00354   -0.02618    0.04042
 46 Pd   -0.02038    0.00700    0.07984
 47 Pd   -0.00701   -0.02041    0.02439
 48 Pd    0.01119    0.00633    0.00589
 49 Au    0.00666   -0.01718   -0.09867
 50 Pd    0.00043   -0.00116    0.03613
 51 Au   -0.00169   -0.02540   -0.09189
 52 Pd   -0.02297   -0.04238   -0.00055
 53 Au   -0.00957   -0.04300   -0.06492
 54 Pd   -0.02019   -0.07145   -0.06207
 55 Au    0.06965    0.01026   -0.03988
 56 Pd   -0.01313   -0.01170   -0.06864
 57 Pd    0.02797    0.00708    0.04316
 58 Pd    0.01565   -0.00667   -0.06117
 59 Pd   -0.02454    0.00690    0.05584
 60 Pd   -0.00805   -0.03379    0.04540
 61 Pd    0.01530    0.01997    0.05101
 62 Au    0.00468   -0.00885    0.10749
 63 Pd    0.00921    0.02787    0.06208

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.698868   -0.030151   10.026984    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.124477    2.420753    9.877794    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530898   -0.016370   10.024452    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.995222    2.440251    9.921052    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.392704    3.255909   12.341913    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962480    0.812332   12.345969    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.571546    3.237844   12.342464    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132613    0.790316   12.335034    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539897    1.617631   14.638407    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966503    4.091183   14.654980    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376051    1.629773   14.621280    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.772898    4.104540   14.636371    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.189673    4.932125   16.965433    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.802002    2.473195   16.924247    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.386846    4.935813   16.936044    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.957256    2.451841   17.031772    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.561313    4.921292    9.857320    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.985754    7.401499   10.002422    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.418460    4.924715    9.997132    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.777358    7.372439   10.028906    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.201114    8.215893   12.345017    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.792687    5.737831   12.343434    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.390968    8.210670   12.344379    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.988545    5.741826   12.324082    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.391405    6.569258   14.649561    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.792830    9.003560   14.640226    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.190269    6.582565   14.654449    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.622812    9.013980   14.637377    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.365059   -0.017814   16.924405    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.622643    7.379382   16.938431    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.527804   -0.020471   16.927222    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.793649    7.381457   16.948588    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.390292    0.014910   10.023375    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792056    2.453842   10.012063    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.867408    0.004397   10.027060    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.244622    2.446300    9.885689    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.707751    3.233225   12.322402    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.273037    0.800004   12.338382    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.176029    3.252988   12.324536    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794268    0.818556   12.329229    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.202463    1.613113   14.622857    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.616967    4.091064   14.680032    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.712949    1.596928   14.649160    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.145194    4.087226   14.681432    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.540886    4.936829   16.949405    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.105815    2.445175   16.941742    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.715259    4.926458   16.972038    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.292279    2.446139   16.964135    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.176488    4.910651    9.989046    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.606838    7.395348    9.885161    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.686147    4.915057    9.954341    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.132652    7.409218    9.884396    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.545767    8.226939   12.343638    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.126767    5.753164   12.339476    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045455    8.238057   12.335799    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.598387    5.760077   12.312083    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.048787    6.586511   14.670907    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472845    9.015117   14.634476    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.553216    6.570723   14.665510    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.972106    9.003093   14.640689    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.722884   -0.013487   16.939188    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.976268    7.361309   16.938910    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.866369   -0.004100   17.031762    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.113709    7.366213   16.951301    ( 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 23:22:01  -186.340345  -2.67
iter:   2 23:24:29  -187.740127  -2.69  -2.47
iter:   3 23:26:45  -186.316919  -2.97  -2.20
iter:   4 23:29:00  -185.854067  -3.88  -2.50
iter:   5 23:31:28  -185.842388c -4.61  -3.09
iter:   6 23:33:57  -185.835537c -4.57  -3.18
iter:   7 23:36:16  -185.833083c -5.12  -3.30
iter:   8 23:39:09  -185.830885c -5.07  -3.42
iter:   9 23:42:18  -185.832599c -5.64  -3.56
iter:  10 23:45:59  -185.830621c -5.67  -3.52
iter:  11 23:49:08  -185.830380c -6.06  -3.62
iter:  12 23:51:43  -185.830037c -6.05  -3.73
iter:  13 23:54:04  -185.830002c -5.99  -3.86
iter:  14 23:56:20  -185.829754c -6.30  -3.91
iter:  15 23:58:51  -185.830124c -6.61  -3.99
iter:  16 00:01:28  -185.829693c -6.81  -4.03c
iter:  17 00:04:07  -185.829748c -6.80  -4.05c
iter:  18 00:07:30  -185.829503c -6.62  -4.20c
iter:  19 00:10:45  -185.829521c -7.18  -4.35c
iter:  20 00:14:20  -185.829497c -7.43c -4.43c

Converged after 20 iterations.

Dipole moment: (-31.411655, 3.629388, 0.047195) |e|*Ang

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

Kinetic:       -338.222449
Potential:      +60.361368
External:        +0.000000
XC:             +98.319758
Entropy (-ST):   -3.575830
Local:           -4.500259
--------------------------
Free energy:   -187.617412
Extrapolated:  -185.829497

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46697    1.47616
  0   478     -0.46060    1.45115
  0   479     -0.43650    1.35020
  0   480     -0.42149    1.28267

  1   477     -0.39482    1.15598
  1   478     -0.38081    1.08697
  1   479     -0.36827    1.02448
  1   480     -0.35388    0.95261


Fermi level: -0.36337

No gap

Forces in eV/Ang:
  0 Pd    0.00222    0.02095    0.02349
  1 Au   -0.00348    0.02439   -0.04546
  2 Pd    0.00808    0.01403    0.01162
  3 Au   -0.02595    0.00572   -0.03496
  4 Pd    0.00256    0.01059   -0.00678
  5 Pd    0.00061    0.02973   -0.01089
  6 Pd   -0.05456    0.02783   -0.06676
  7 Pd    0.01371    0.05934    0.00884
  8 Pd   -0.01239    0.06911   -0.02039
  9 Pd   -0.04555   -0.00651   -0.01854
 10 Pd   -0.01434    0.02689    0.00633
 11 Pd    0.03167   -0.01977   -0.02530
 12 Pd    0.01995   -0.01237    0.01242
 13 Pd    0.00339   -0.00185   -0.00327
 14 Pd   -0.00815   -0.00686    0.03453
 15 Au    0.00015    0.01043    0.06916
 16 Au   -0.01227    0.00148   -0.05274
 17 Pd   -0.01782   -0.00812    0.01683
 18 Pd   -0.02007   -0.00193    0.01828
 19 Pd    0.01233    0.00058    0.03991
 20 Pd    0.03406   -0.01887   -0.02207
 21 Pd    0.00226   -0.03570    0.01159
 22 Pd   -0.03183    0.00115    0.04046
 23 Au   -0.01953   -0.04700    0.00209
 24 Pd   -0.03801   -0.03409   -0.01309
 25 Pd    0.00871    0.02417   -0.02338
 26 Pd    0.03241   -0.03487   -0.00125
 27 Pd    0.03472   -0.02386   -0.05292
 28 Pd    0.00535    0.00670    0.02440
 29 Pd    0.00236   -0.01302    0.03510
 30 Pd    0.00507    0.00797    0.05592
 31 Pd   -0.00377   -0.00938    0.06614
 32 Pd   -0.00776   -0.01148   -0.00739
 33 Pd    0.01458    0.00833    0.00246
 34 Pd    0.00012   -0.00684    0.01449
 35 Au    0.01762    0.02408   -0.04355
 36 Au    0.03537    0.02494   -0.04328
 37 Pd   -0.00476    0.01587    0.00532
 38 Pd    0.03591    0.01482   -0.01859
 39 Pd   -0.00626    0.00417    0.06248
 40 Pd    0.01772    0.01341    0.02963
 41 Au    0.02620   -0.01300    0.01314
 42 Pd    0.00683    0.06033   -0.03501
 43 Pd   -0.01749    0.01883   -0.06680
 44 Pd   -0.00397   -0.00336    0.02159
 45 Pd   -0.00161    0.01087    0.02094
 46 Pd   -0.01557   -0.01043    0.00394
 47 Pd   -0.00357    0.01459    0.00304
 48 Pd    0.02960    0.00543    0.02656
 49 Au    0.00387   -0.02736   -0.04191
 50 Pd    0.01327   -0.00317   -0.00999
 51 Au    0.00163   -0.02222   -0.03414
 52 Pd   -0.03486   -0.01319   -0.00179
 53 Au    0.00980   -0.02774   -0.03108
 54 Pd    0.02881   -0.04779   -0.03354
 55 Au    0.00863   -0.00905   -0.03802
 56 Pd    0.05142   -0.02581   -0.03707
 57 Pd   -0.00759   -0.03835   -0.01179
 58 Pd   -0.05146   -0.05420   -0.03915
 59 Pd   -0.04064    0.02824    0.01839
 60 Pd   -0.01540    0.00535    0.06079
 61 Pd   -0.00649    0.00063    0.05701
 62 Au   -0.00451    0.00769    0.07674
 63 Pd   -0.00021   -0.00814    0.01778

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.697961   -0.028115   10.036488    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.123927    2.421961    9.855151    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.531741   -0.015548   10.031987    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.993051    2.441832    9.905829    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390253    3.255029   12.340609    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962598    0.818428   12.344290    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.566861    3.240316   12.324470    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.135372    0.800273   12.334463    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541036    1.625216   14.642191    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961012    4.087942   14.659091    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370778    1.633150   14.626543    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.775613    4.103877   14.633688    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.188627    4.934031   16.971382    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.803258    2.474271   16.917336    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.385899    4.937030   16.939968    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.956653    2.452276   17.053902    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.561939    4.922158    9.833154    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.984703    7.402554   10.008054    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.418678    4.924863   10.001074    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.777536    7.372033   10.041385    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.208108    8.213399   12.342908    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793318    5.733922   12.350957    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.387360    8.211682   12.356716    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.981537    5.733894   12.319108    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.386922    6.567061   14.648859    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793450    9.005728   14.639156    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.193415    6.579514   14.656721    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.625556    9.011458   14.631218    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.364661   -0.018462   16.922301    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.620111    7.377897   16.943690    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.527298   -0.021170   16.931903    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.792628    7.382122   16.961306    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.390670    0.013866   10.027213    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.793231    2.454256   10.013474    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.868328    0.004705   10.034451    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.245958    2.449415    9.864150    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.712055    3.234409   12.309097    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.272844    0.805653   12.338713    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.184355    3.253129   12.321982    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.792852    0.818857   12.339218    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204786    1.609292   14.630641    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.620301    4.089963   14.682879    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.713377    1.601569   14.645830    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.143079    4.089126   14.675987    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.542589    4.938703   16.955326    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.104718    2.444115   16.944879    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.713823    4.926844   16.978711    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.292281    2.444845   16.967630    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.177427    4.911340    9.992338    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.606017    7.393144    9.863440    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.687192    4.914687    9.952114    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.133451    7.406593    9.865597    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539288    8.223494   12.343830    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.129572    5.750164   12.326996    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.047682    8.230657   12.325237    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.601505    5.760895   12.303382    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053005    6.584261   14.667448    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.475302    9.011868   14.638691    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.549294    6.565640   14.661770    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965793    9.006565   14.650650    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.722080   -0.016193   16.947778    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.977913    7.361900   16.947154    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.866163   -0.004313   17.054802    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.113671    7.366493   16.956827    ( 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 00:18:42  -186.153684  -2.71
iter:   2 00:21:03  -186.035590  -3.05  -2.56
iter:   3 00:23:20  -186.072868c -3.63  -2.74
iter:   4 00:25:39  -185.859645c -4.13  -2.63
iter:   5 00:27:57  -185.854274c -4.75  -3.16
iter:   6 00:30:23  -185.851221c -4.88  -3.27
iter:   7 00:33:01  -185.848934c -4.97  -3.39
iter:   8 00:35:35  -185.848684c -5.44  -3.54
iter:   9 00:37:54  -185.849153c -5.68  -3.62
iter:  10 00:40:15  -185.850181c -5.55  -3.64
iter:  11 00:42:41  -185.848161c -5.68  -3.47
iter:  12 00:45:05  -185.847887c -6.09  -3.84
iter:  13 00:47:40  -185.847659c -6.51  -3.94
iter:  14 00:50:23  -185.847657c -6.67  -3.98
iter:  15 00:52:46  -185.847611c -6.43  -4.07c
iter:  16 00:55:21  -185.847355c -6.66  -4.15c
iter:  17 00:57:59  -185.847447c -6.90  -4.04c
iter:  18 01:00:38  -185.847378c -7.20  -4.34c
iter:  19 01:03:06  -185.847319c -7.35  -4.42c
iter:  20 01:05:29  -185.847360c -7.35  -4.48c
iter:  21 01:07:31  -185.847367c -7.60c -4.57c

Converged after 21 iterations.

Dipole moment: (-31.802147, 4.145437, 0.046786) |e|*Ang

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

Kinetic:       -341.868254
Potential:      +63.308664
External:        +0.000000
XC:             +99.013735
Entropy (-ST):   -3.566842
Local:           -4.518092
--------------------------
Free energy:   -187.630788
Extrapolated:  -185.847367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47074    1.47939
  0   478     -0.46400    1.45302
  0   479     -0.44013    1.35323
  0   480     -0.42206    1.27175

  1   477     -0.39554    1.14511
  1   478     -0.38212    1.07889
  1   479     -0.36945    1.01570
  1   480     -0.35617    0.94934


Fermi level: -0.36631

No gap

Forces in eV/Ang:
  0 Pd    0.01082    0.02029    0.01929
  1 Au   -0.00461    0.01306   -0.02542
  2 Pd    0.00914    0.01439   -0.01004
  3 Au   -0.00256   -0.00232   -0.00705
  4 Pd    0.02019    0.00180    0.00002
  5 Pd    0.01301    0.00643    0.00660
  6 Pd   -0.02723    0.01570   -0.02370
  7 Pd    0.01465   -0.00499    0.01645
  8 Pd   -0.01087    0.04175   -0.02868
  9 Pd   -0.02343   -0.00086   -0.03304
 10 Pd   -0.00153    0.01445   -0.00041
 11 Pd    0.01783   -0.02641   -0.00190
 12 Pd    0.02290   -0.02210   -0.00804
 13 Pd   -0.00941   -0.00085    0.03290
 14 Pd    0.00001   -0.00952    0.01594
 15 Au    0.00074    0.01013    0.01381
 16 Au   -0.00824    0.00323   -0.03475
 17 Pd   -0.01294   -0.01134    0.02019
 18 Pd   -0.02332   -0.00648    0.01026
 19 Pd    0.00958    0.00457    0.03481
 20 Pd   -0.00291    0.00528   -0.00318
 21 Pd   -0.01323   -0.01996   -0.00563
 22 Pd   -0.02967    0.00127    0.01491
 23 Au    0.02917   -0.01058    0.02751
 24 Pd   -0.02906   -0.02305    0.03329
 25 Pd    0.01507    0.01562    0.01996
 26 Pd    0.01437   -0.01199    0.00903
 27 Pd    0.02707   -0.01015   -0.02262
 28 Pd   -0.00156    0.00710    0.03118
 29 Pd    0.01624   -0.00369    0.00107
 30 Pd    0.00858    0.00617    0.02241
 31 Pd   -0.00439   -0.01376   -0.00158
 32 Pd   -0.00449   -0.00445   -0.01545
 33 Pd    0.01053   -0.00112    0.01698
 34 Pd   -0.01309    0.00070    0.01272
 35 Au    0.00793    0.00637    0.00238
 36 Au   -0.00206    0.02772   -0.01462
 37 Pd   -0.01693   -0.01255    0.02301
 38 Pd    0.00814   -0.00408   -0.00644
 39 Pd   -0.00561    0.00874    0.04582
 40 Pd    0.00606    0.03057    0.01007
 41 Au    0.01184   -0.00412   -0.01129
 42 Pd    0.01464    0.03506   -0.00714
 43 Pd   -0.01160    0.01086   -0.04412
 44 Pd   -0.02333   -0.01138    0.00232
 45 Pd   -0.00014    0.02176    0.00791
 46 Pd   -0.00562   -0.01124   -0.01665
 47 Pd    0.00259    0.01705    0.00331
 48 Pd    0.02228    0.00243    0.00816
 49 Au    0.00996   -0.01536   -0.00065
 50 Pd    0.01605    0.00299   -0.06196
 51 Au   -0.00298   -0.00548   -0.00671
 52 Pd    0.00055    0.01241    0.00933
 53 Au   -0.01235   -0.01697   -0.01925
 54 Pd    0.02585   -0.01022   -0.00980
 55 Au    0.00440   -0.01600    0.01225
 56 Pd    0.03201   -0.01934   -0.02185
 57 Pd   -0.02809   -0.02363   -0.00844
 58 Pd   -0.02374   -0.03685   -0.00341
 59 Pd   -0.01958    0.01064    0.00915
 60 Pd   -0.00835    0.02446    0.02572
 61 Pd   -0.02209   -0.00667    0.02619
 62 Au   -0.00928    0.00222    0.02853
 63 Pd    0.00177   -0.01574   -0.00098

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.698791   -0.024791   10.043249    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.123111    2.423642    9.841881    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.533219   -0.013593   10.034200    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.992289    2.442409    9.898446    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.391173    3.254527   12.339918    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964341    0.821435   12.344438    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.562766    3.242999   12.313634    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.138180    0.802846   12.335707    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540942    1.632042   14.641555    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956862    4.086312   14.657658    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368161    1.635801   14.629584    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.778335    4.100783   14.633086    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.190392    4.932610   16.973064    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.802443    2.474686   16.918188    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.385628    4.936556   16.942926    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.956417    2.453401   17.064494    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.561603    4.922928    9.818290    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.982869    7.401701   10.013275    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.416139    4.924015   10.003885    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.778553    7.372358   10.051168    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.210377    8.213282   12.342110    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791728    5.730687   12.353902    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382553    8.212105   12.363871    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.982047    5.730080   12.319867    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.382028    6.564220   14.653361    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795431    9.007938   14.642440    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.195870    6.577524   14.659067    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.629225    9.009791   14.627151    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.364055   -0.017983   16.924321    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.620786    7.377108   16.945337    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.528057   -0.020910   16.935118    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791643    7.381056   16.965306    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.390547    0.013043   10.027482    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794647    2.453927   10.016322    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.867040    0.005309   10.039541    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.247424    2.451009    9.855144    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.712485    3.238266   12.301375    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.270775    0.806686   12.341591    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.189101    3.252179   12.320579    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791616    0.819977   12.348054    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.206245    1.610820   14.635290    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.622668    4.089442   14.681617    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.715087    1.606450   14.644471    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.140827    4.090847   14.669356    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.540673    4.938179   16.958218    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.104331    2.445983   16.946948    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.712807    4.925952   16.980128    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.292708    2.445747   16.969896    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.179967    4.911858    9.994105    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.607042    7.390858    9.853892    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.689500    4.915049    9.943360    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.133278    7.404998    9.856503    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537327    8.223390   12.345056    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.128835    5.747143   12.318293    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051031    8.226703   12.319124    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.604124    5.759379   12.301984    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057164    6.581233   14.663670    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.473290    9.008708   14.640720    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546369    6.560221   14.660601    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961337    9.008659   14.656825    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.721013   -0.014619   16.953409    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.975997    7.361476   16.952880    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864992   -0.004525   17.067556    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.114025    7.365069   16.959185    ( 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 01:11:28  -186.003799  -3.07
iter:   2 01:13:46  -186.026329  -3.36  -2.74
iter:   3 01:16:07  -186.014607c -3.75  -2.77
iter:   4 01:18:27  -185.865287c -4.24  -2.69
iter:   5 01:20:49  -185.857026c -5.08  -3.21
iter:   6 01:23:12  -185.855399c -5.27  -3.42
iter:   7 01:25:38  -185.854258c -5.36  -3.56
iter:   8 01:28:04  -185.854068c -5.74  -3.70
iter:   9 01:30:26  -185.853727c -6.11  -3.80
iter:  10 01:33:02  -185.855237c -5.97  -3.84
iter:  11 01:35:22  -185.853639c -6.12  -3.76
iter:  12 01:37:54  -185.853665c -6.50  -3.97
iter:  13 01:40:39  -185.853531c -6.81  -4.10c
iter:  14 01:43:06  -185.853542c -7.08  -4.17c
iter:  15 01:45:27  -185.853392c -7.07  -4.23c
iter:  16 01:47:48  -185.853642c -7.04  -4.24c
iter:  17 01:50:10  -185.853365c -7.21  -4.25c
iter:  18 01:52:28  -185.853422c -7.39  -4.40c
iter:  19 01:54:58  -185.853369c -7.45c -4.52c

Converged after 19 iterations.

Dipole moment: (-32.209393, 3.892210, 0.047635) |e|*Ang

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

Kinetic:       -344.429641
Potential:      +65.446137
External:        +0.000000
XC:             +99.432000
Entropy (-ST):   -3.562752
Local:           -4.520490
--------------------------
Free energy:   -187.634745
Extrapolated:  -185.853369

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47282    1.48040
  0   478     -0.46574    1.45273
  0   479     -0.44239    1.35516
  0   480     -0.42364    1.27070

  1   477     -0.39646    1.14079
  1   478     -0.38331    1.07580
  1   479     -0.37092    1.01401
  1   480     -0.35774    0.94814


Fermi level: -0.36812

No gap

Forces in eV/Ang:
  0 Pd    0.00729    0.00242    0.01020
  1 Au    0.00142   -0.00508    0.00170
  2 Pd    0.00502    0.00422   -0.01642
  3 Au    0.00804   -0.00586    0.01405
  4 Pd    0.01275   -0.00616    0.00191
  5 Pd    0.00915   -0.00477    0.00532
  6 Pd   -0.00114   -0.00221   -0.01315
  7 Pd   -0.00396   -0.01749    0.01331
  8 Pd   -0.00287    0.00612   -0.01565
  9 Pd    0.00056   -0.00427   -0.01350
 10 Pd    0.00153    0.00243    0.01067
 11 Pd   -0.00232   -0.00864    0.01236
 12 Pd    0.01708   -0.01645   -0.01812
 13 Pd   -0.01124   -0.00552    0.03954
 14 Pd   -0.00077   -0.01349   -0.00204
 15 Au   -0.00559    0.00787   -0.02483
 16 Au    0.00750    0.00632   -0.00843
 17 Pd   -0.00002    0.00038    0.01291
 18 Pd   -0.00655   -0.00120   -0.00325
 19 Pd    0.00039    0.00836    0.01447
 20 Pd   -0.01507   -0.00002    0.01566
 21 Pd    0.00913    0.00455    0.00286
 22 Pd   -0.00188    0.00367    0.01431
 23 Au    0.00685    0.01135    0.01956
 24 Pd    0.00219   -0.00258    0.03564
 25 Pd    0.00559    0.00133    0.02250
 26 Pd   -0.01112    0.00620   -0.00386
 27 Pd    0.00502    0.00313    0.00257
 28 Pd   -0.00490    0.00416    0.02001
 29 Pd    0.01757    0.00251   -0.01959
 30 Pd    0.00891    0.00778   -0.00704
 31 Pd   -0.00010   -0.00723   -0.02809
 32 Pd    0.00109    0.00320   -0.01038
 33 Pd    0.00652   -0.00549    0.01572
 34 Pd   -0.00961    0.00270    0.00632
 35 Au   -0.00392   -0.01246    0.02434
 36 Au   -0.00816   -0.02576   -0.01522
 37 Pd    0.00237   -0.00704    0.02605
 38 Pd   -0.01111   -0.00862   -0.00579
 39 Pd   -0.00454    0.00111    0.01370
 40 Pd   -0.00228    0.01193    0.01567
 41 Au   -0.00151   -0.00081   -0.00175
 42 Pd    0.01235    0.00174    0.00056
 43 Pd   -0.00004   -0.00103   -0.01665
 44 Pd   -0.02100   -0.01998   -0.01683
 45 Pd    0.00836    0.01780   -0.00920
 46 Pd   -0.00140   -0.00579   -0.02773
 47 Pd    0.00041    0.00968   -0.00426
 48 Pd    0.00149    0.00329    0.00147
 49 Au   -0.00431    0.00105    0.02724
 50 Pd    0.00301    0.00567   -0.06696
 51 Au    0.00753    0.01355    0.00967
 52 Pd    0.00554   -0.00175    0.01590
 53 Au    0.01992    0.01438   -0.01977
 54 Pd    0.01034    0.00957   -0.00044
 55 Au   -0.02776    0.01201    0.00658
 56 Pd    0.01084   -0.00397   -0.00448
 57 Pd   -0.01555   -0.00234    0.00643
 58 Pd   -0.00723   -0.00766    0.00279
 59 Pd   -0.00050    0.00172    0.01316
 60 Pd   -0.00242    0.02373   -0.00421
 61 Pd   -0.02275   -0.00506    0.00323
 62 Au   -0.01048    0.00470   -0.01345
 63 Pd   -0.00369   -0.01051   -0.01451

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699813   -0.023401   10.045610    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.123066    2.423855    9.840086    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.534263   -0.012446   10.032529    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.992585    2.442039    9.898925    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.392732    3.254098   12.339859    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965680    0.821618   12.344878    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.561125    3.243813   12.309552    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.138318    0.801964   12.337498    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540536    1.634675   14.639331    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955791    4.085588   14.655273    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367776    1.636793   14.631610    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.779067    4.098909   14.634131    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.193077    4.930200   16.971302    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800916    2.473975   16.923171    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.385347    4.934690   16.943724    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.955780    2.454592   17.063550    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.562165    4.923708    9.815057    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.982117    7.401272   10.015823    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.414366    4.923573   10.004146    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.779066    7.373355   10.054711    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.209508    8.212934   12.343513    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.792343    5.730280   12.354790    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380912    8.212385   12.367144    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.982826    5.730302   12.322607    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.380839    6.563018   14.657959    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796516    9.008709   14.645509    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.195511    6.577384   14.658826    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.630909    9.009648   14.626202    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.363480   -0.017173   16.927437    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.623024    7.377111   16.943795    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.529378   -0.019744   16.935546    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791432    7.379904   16.963329    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.390504    0.013043   10.026012    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795799    2.453283   10.018545    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865626    0.005665   10.041112    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.247706    2.450126    9.856740    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.711923    3.236824   12.298006    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.270616    0.806173   12.345163    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.189278    3.251308   12.319651    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790875    0.820310   12.351730    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.206502    1.612928   14.638229    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.623145    4.089122   14.680672    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.716745    1.608337   14.643851    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.140059    4.091247   14.664914    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.537884    4.935587   16.957183    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.105334    2.448530   16.946657    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.712179    4.924940   16.977242    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.292741    2.447239   16.969800    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.181192    4.912411    9.994788    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.607037    7.390124    9.855817    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.690505    4.915765    9.934144    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.133996    7.405844    9.856429    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537474    8.222919   12.347024    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.130718    5.747659   12.314202    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.053030    8.226323   12.317679    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.601988    5.760195   12.302459    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.059537    6.579779   14.661575    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470929    9.007561   14.641713    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.544658    6.557781   14.660013    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.960094    9.009446   14.659482    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.720260   -0.011438   16.954561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.972791    7.360922   16.954921    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.863517   -0.003980   17.068406    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.113773    7.363622   16.958229    ( 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 01:58:55  -185.902211  -3.65
iter:   2 02:01:28  -186.066163  -3.70  -3.00
iter:   3 02:04:00  -185.902652c -3.99  -2.65
iter:   4 02:06:28  -185.857399c -4.85  -3.00
iter:   5 02:08:52  -185.856641c -5.63  -3.67
iter:   6 02:11:18  -185.856192c -5.89  -3.75
iter:   7 02:13:41  -185.855861c -6.01  -3.89
iter:   8 02:15:58  -185.855907c -6.24  -4.06c
iter:   9 02:18:20  -185.855796c -6.59  -4.20c
iter:  10 02:20:45  -185.856061c -6.70  -4.21c
iter:  11 02:23:06  -185.855820c -6.94  -4.33c
iter:  12 02:25:28  -185.855941c -7.08  -4.38c
iter:  13 02:27:52  -185.855891c -7.34  -4.54c
iter:  14 02:30:13  -185.855898c -7.57c -4.67c

Converged after 14 iterations.

Dipole moment: (-32.589209, 3.411101, 0.047768) |e|*Ang

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

Kinetic:       -343.998048
Potential:      +65.039104
External:        +0.000000
XC:             +99.401962
Entropy (-ST):   -3.562472
Local:           -4.517680
--------------------------
Free energy:   -187.637134
Extrapolated:  -185.855898

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47290    1.48074
  0   478     -0.46590    1.45337
  0   479     -0.44238    1.35515
  0   480     -0.42442    1.27433

  1   477     -0.39659    1.14143
  1   478     -0.38318    1.07518
  1   479     -0.37110    1.01494
  1   480     -0.35772    0.94807


Fermi level: -0.36811

No gap

Forces in eV/Ang:
  0 Pd   -0.00194   -0.00735    0.00854
  1 Au    0.00709   -0.00022   -0.00496
  2 Pd    0.00360    0.00044   -0.00363
  3 Au    0.00534    0.00004    0.00844
  4 Pd   -0.00345    0.00165    0.00776
  5 Pd   -0.00194   -0.00993    0.00300
  6 Pd    0.01701   -0.00833    0.00907
  7 Pd    0.00399   -0.02183   -0.00167
  8 Pd    0.00472   -0.01743   -0.00948
  9 Pd    0.01321   -0.00076   -0.00620
 10 Pd    0.00968   -0.00743    0.00702
 11 Pd   -0.01157   -0.00161    0.01174
 12 Pd    0.00030   -0.00031   -0.01279
 13 Pd   -0.00660   -0.00333    0.02652
 14 Pd   -0.00285   -0.00728   -0.00542
 15 Au   -0.00627    0.00189   -0.01977
 16 Au    0.00588   -0.00016   -0.00998
 17 Pd    0.00494    0.00581    0.01153
 18 Pd    0.00494    0.00054    0.00391
 19 Pd   -0.00638    0.00301    0.00478
 20 Pd   -0.01197    0.01961    0.01053
 21 Pd   -0.00975    0.00365   -0.00034
 22 Pd    0.01225    0.00042    0.00126
 23 Au    0.01359    0.00380    0.00295
 24 Pd    0.00979    0.00454    0.01144
 25 Pd   -0.00318   -0.00095    0.01048
 26 Pd   -0.00818    0.00644    0.00178
 27 Pd   -0.00444    0.00982    0.01132
 28 Pd   -0.00547    0.00169    0.00954
 29 Pd    0.00414    0.00233   -0.02147
 30 Pd    0.00316    0.00504   -0.01230
 31 Pd    0.00243    0.00119   -0.01482
 32 Pd    0.00171    0.00332   -0.00010
 33 Pd   -0.00267   -0.00216    0.00880
 34 Pd    0.00013    0.00115    0.01151
 35 Au   -0.00111   -0.00686    0.01574
 36 Au   -0.00654    0.00789   -0.01390
 37 Pd   -0.00527   -0.01360    0.01568
 38 Pd   -0.01490   -0.00341    0.01130
 39 Pd    0.00394   -0.00752   -0.00442
 40 Pd   -0.01114   -0.00068    0.00237
 41 Au   -0.00095    0.00068   -0.01727
 42 Pd   -0.00157   -0.01075    0.01104
 43 Pd    0.00136   -0.00694   -0.00876
 44 Pd   -0.00456   -0.01091   -0.02075
 45 Pd    0.00654    0.00316   -0.01357
 46 Pd    0.00091    0.00126   -0.02351
 47 Pd   -0.00042   -0.00238   -0.00543
 48 Pd   -0.00762   -0.00365   -0.00378
 49 Au    0.00305    0.00830    0.02155
 50 Pd   -0.00248    0.00333   -0.02240
 51 Au    0.00151    0.00786   -0.00029
 52 Pd    0.00774    0.01117    0.01386
 53 Au   -0.01228   -0.00347   -0.02353
 54 Pd   -0.00494    0.01783    0.01245
 55 Au    0.01487   -0.00786   -0.00386
 56 Pd   -0.01202    0.00284   -0.00624
 57 Pd   -0.00110    0.01371    0.00283
 58 Pd    0.00792    0.01425    0.01087
 59 Pd    0.00607   -0.00527    0.00595
 60 Pd    0.00019    0.00706   -0.00772
 61 Pd   -0.01031   -0.00119   -0.00287
 62 Au   -0.00438    0.00124   -0.01113
 63 Pd   -0.00259   -0.00077   -0.01160

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    81.776    81.776   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    321.272   321.272   1.2% |
Hamiltonian:                                42.502     0.191   0.0% |
 Atomic:                                    12.030     9.712   0.0% |
  XC Correction:                             2.318     2.318   0.0% |
 Calculate atomic Hamiltonians:             22.845    22.845   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.004     0.004   0.0% |
 Poisson:                                    0.109     0.109   0.0% |
 XC 3D grid:                                 7.321     7.321   0.0% |
LCAO initialization:                       291.422     0.418   0.0% |
 LCAO eigensolver:                          11.403     0.006   0.0% |
  Calculate projections:                     0.161     0.161   0.0% |
  DenseAtomicCorrection:                     0.110     0.110   0.0% |
  Distribute overlap matrix:                 0.032     0.032   0.0% |
  Orbital Layouts:                           1.903     1.903   0.0% |
  Potential matrix:                          9.058     9.058   0.0% |
  Sum over cells:                            0.134     0.134   0.0% |
 LCAO to grid:                             277.048   277.048   1.0% |
 Set positions (LCAO WFS):                   2.552     0.594   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.437     1.437   0.0% |
  ST tci:                                    0.415     0.415   0.0% |
  mktci:                                     0.102     0.102   0.0% |
PWDescriptor:                                0.854     0.854   0.0% |
Redistribute:                                0.108     0.108   0.0% |
SCF-cycle:                               26603.105  1331.708   4.9% |-|
 Davidson:                               22642.804  4518.455  16.5% |------|
  Apply H:                                1953.833  1918.410   7.0% |--|
   HMM T:                                   35.423    35.423   0.1% |
  Subspace diag:                          3654.618     0.052   0.0% |
   calc_h_matrix:                         2562.733   665.865   2.4% ||
    Apply H:                              1896.868  1859.561   6.8% |--|
     HMM T:                                 37.307    37.307   0.1% |
   diagonalize:                            117.196   117.196   0.4% |
   rotate_psi:                             974.637   974.637   3.6% ||
  calc. matrices:                         8041.536  4248.667  15.5% |-----|
   Apply H:                               3792.869  3723.037  13.6% |----|
    HMM T:                                  69.832    69.832   0.3% |
  diagonalize:                            2648.812  2648.812   9.7% |---|
  rotate_psi:                             1825.551  1825.551   6.7% |--|
 Density:                                 1703.346     0.011   0.0% |
  Atomic density matrices:                   5.568     5.568   0.0% |
  Mix:                                     663.487   663.487   2.4% ||
  Multipole moments:                         0.200     0.200   0.0% |
  Pseudo density:                         1034.079  1034.070   3.8% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              845.126     3.727   0.0% |
  Atomic:                                  141.940    87.008   0.3% |
   XC Correction:                           54.932    54.932   0.2% |
  Calculate atomic Hamiltonians:           525.129   525.129   1.9% ||
  Communicate:                               0.391     0.391   0.0% |
  Poisson:                                   2.111     2.111   0.0% |
  XC 3D grid:                              171.827   171.827   0.6% |
 Orthonormalize:                            80.120     0.004   0.0% |
  calc_s_matrix:                            12.815    12.815   0.0% |
  inverse-cholesky:                          1.875     1.875   0.0% |
  projections:                              45.608    45.608   0.2% |
  rotate_psi_s:                             19.817    19.817   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     105.910   105.910   0.4% |
-------------------------------------------------------------------
Total:                                             27446.952 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 02:30:55 2023
