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

User:   lacmarco@node043.cluster
Date:   Mon Mar 27 15:02:01 2023
Arch:   x86_64
Pid:    84295
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: 254.54 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               
                 Au     Au    PPd    PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PAu    Au     Pd            
       Pd     Au    PPd    PPd    Pd     Pd                 
                          Au     Pd     Pd     Pd           
               Pd    PPd    PPd    PPd    Au                
                                                            
                Au    PAu    PPd    PAu    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Au     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 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 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 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 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    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 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 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 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 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 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 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:08:39  -240.763433
iter:   2 15:11:07  -223.456654  -1.32  -1.20
iter:   3 15:13:29  -208.320792  -1.34  -1.27
iter:   4 15:15:52  -200.872510  -0.65  -1.36
iter:   5 15:18:19  -198.687382  -1.54  -1.67
iter:   6 15:20:41  -189.485614  -2.03  -1.72
iter:   7 15:23:08  -187.280778  -2.24  -1.85
iter:   8 15:25:28  -186.641741  -2.37  -1.94
iter:   9 15:27:46  -186.303923  -2.56  -2.05
iter:  10 15:30:13  -186.279824c -2.84  -2.12
iter:  11 15:32:51  -186.272704c -3.24  -2.19
iter:  12 15:34:54  -185.834898c -2.93  -2.21
iter:  13 15:37:07  -185.712539  -3.14  -2.37
iter:  14 15:39:16  -185.534540c -3.26  -2.51
iter:  15 15:41:39  -185.499285c -3.97  -2.70
iter:  16 15:44:00  -185.516437c -4.09  -2.78
iter:  17 15:46:25  -185.506993c -4.16  -2.80
iter:  18 15:48:46  -185.469444c -4.28  -2.85
iter:  19 15:51:08  -185.466747c -4.50  -3.09
iter:  20 15:53:20  -185.462991c -4.89  -3.16
iter:  21 15:55:27  -185.464793c -5.04  -3.26
iter:  22 15:57:34  -185.461444c -5.12  -3.27
iter:  23 15:59:35  -185.463508c -5.33  -3.36
iter:  24 16:01:36  -185.460089c -5.59  -3.32
iter:  25 16:03:38  -185.459958c -6.02  -3.45
iter:  26 16:05:40  -185.459562c -5.70  -3.49
iter:  27 16:07:43  -185.459719c -5.60  -3.56
iter:  28 16:09:54  -185.459586c -6.06  -3.64
iter:  29 16:12:15  -185.459730c -6.31  -3.65
iter:  30 16:15:19  -185.459412c -6.44  -3.70
iter:  31 16:18:21  -185.459423c -6.47  -3.74
iter:  32 16:21:24  -185.459384c -6.56  -3.87
iter:  33 16:23:57  -185.459365c -6.75  -3.91
iter:  34 16:26:25  -185.459296c -6.69  -4.01c
iter:  35 16:28:49  -185.459794c -6.38  -3.98
iter:  36 16:31:15  -185.459161c -6.69  -3.91
iter:  37 16:33:24  -185.459135c -7.09  -4.16c
iter:  38 16:35:27  -185.459084c -7.62c -4.30c

Converged after 38 iterations.

Dipole moment: (-29.580679, 0.151465, -0.024977) |e|*Ang

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

Kinetic:       -315.656081
Potential:      +42.622264
External:        +0.000000
XC:             +93.792253
Entropy (-ST):   -3.536286
Local:           -4.449378
--------------------------
Free energy:   -187.227228
Extrapolated:  -185.459084

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45413    1.44794
  0   478     -0.44127    1.39510
  0   479     -0.43376    1.36294
  0   480     -0.41699    1.28803

  1   477     -0.39514    1.18501
  1   478     -0.37267    1.07469
  1   479     -0.35822    1.00259
  1   480     -0.34114    0.91738


Fermi level: -0.35770

No gap

Forces in eV/Ang:
  0 Pd    0.02767   -0.00457    0.02838
  1 Pd   -0.07381    0.01766   -0.19299
  2 Au    0.00343   -0.01244   -0.42824
  3 Pd    0.14926    0.07203   -0.04385
  4 Pd   -0.00335   -0.00415    0.03320
  5 Pd    0.20004   -0.08187    0.19855
  6 Au    0.22617    0.02583    0.01096
  7 Pd   -0.09772   -0.22226    0.21634
  8 Pd    0.04791   -0.10922    0.05346
  9 Pd    0.16908   -0.00972   -0.08068
 10 Pd   -0.10270   -0.08802   -0.15602
 11 Pd   -0.18125    0.00133   -0.05034
 12 Pd   -0.13495   -0.08730    0.09299
 13 Au    0.00201    0.00675    0.39001
 14 Pd    0.02418    0.13144   -0.03423
 15 Pd   -0.07805   -0.12104   -0.08168
 16 Pd    0.02244    0.07905   -0.04405
 17 Pd    0.15150   -0.16785   -0.04853
 18 Pd   -0.00670    0.02585    0.07983
 19 Pd   -0.10507   -0.10939    0.08467
 20 Pd   -0.07597    0.11476    0.03428
 21 Pd   -0.33871    0.10386   -0.11110
 22 Pd    0.14551   -0.03234    0.08430
 23 Pd    0.18773   -0.00142    0.07046
 24 Pd   -0.13815   -0.02217   -0.10990
 25 Pd   -0.01867    0.10141   -0.24173
 26 Au   -0.30280    0.00209   -0.01920
 27 Pd    0.10629    0.29703   -0.21763
 28 Pd   -0.00964   -0.00322   -0.06418
 29 Au    0.02115    0.24024    0.60989
 30 Pd    0.07052    0.11925   -0.05561
 31 Pd   -0.16065   -0.07678    0.05786
 32 Pd   -0.02837    0.01700    0.04124
 33 Pd   -0.15015    0.06540   -0.04956
 34 Au    0.00901    0.12088   -0.61137
 35 Pd    0.07645   -0.01873   -0.20555
 36 Au    0.12980   -0.20841   -0.02322
 37 Pd    0.17371   -0.07364    0.19686
 38 Au   -0.34807   -0.19863   -0.00235
 39 Pd   -0.27100    0.08900    0.22732
 40 Pd    0.05872   -0.11171   -0.05321
 41 Pd    0.00151   -0.23241    0.21008
 42 Pd   -0.00371   -0.02099   -0.01597
 43 Pd    0.01735   -0.04505   -0.04471
 44 Au    0.20694   -0.00095    0.42297
 45 Pd    0.05929   -0.11150   -0.05286
 46 Au   -0.08739   -0.17869    0.45925
 47 Pd    0.00043   -0.01215   -0.04360
 48 Pd   -0.11568    0.06404   -0.16655
 49 Pd    0.08345   -0.02108   -0.03911
 50 Pd    0.09397    0.07165   -0.17447
 51 Pd   -0.13198   -0.15978   -0.06706
 52 Au   -0.00404   -0.18165    0.20672
 53 Pd    0.08688    0.16562    0.03503
 54 Pd   -0.06222    0.11849    0.06341
 55 Au    0.11286    0.34994   -0.19372
 56 Pd    0.33040    0.15095   -0.20155
 57 Pd   -0.06420    0.02779    0.03243
 58 Pd    0.01961    0.06792   -0.07314
 59 Pd   -0.01833   -0.01518   -0.09142
 60 Au    0.00921   -0.00828    0.40472
 61 Pd   -0.00174   -0.00384   -0.07078
 62 Pd   -0.07351   -0.14982   -0.08288
 63 Pd    0.15256    0.25931   -0.02915

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705039   -0.000457   10.002838    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113655    2.459138    9.980701    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.540143   -0.001244    9.957176    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.973491    2.464575    9.995615    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376994    3.276081   12.320153    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978569    0.810937   12.336688    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.562418    3.279079   12.317928    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.111264    0.796898   12.338467    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544591    1.627326   14.639011    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.975473    4.094648   14.625598    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367060    1.629446   14.618064    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.777969    4.095753   14.628632    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.201363    4.906014   16.959797    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796295    2.458047   16.989499    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379747    4.927888   16.947075    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.950760    2.445268   16.942330    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542044    4.922649    9.995595    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.973715    7.355332    9.995147    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376659    4.917329   10.007983    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.785586    7.361177   10.008467    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.207261    8.202717   12.320260    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.762223    5.744254   12.305723    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.391881    8.188006   12.325263    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.977338    5.733726   12.323878    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.363514    6.550775   14.622675    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.794227    9.020505   14.609492    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.184578    6.553201   14.631745    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.644252    9.040068   14.611902    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.376366   -0.000322   16.944080    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.635737    7.396140   17.011486    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.546853    0.011925   16.944936    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.780029    7.364439   16.956284    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.374493    0.001700   10.004124    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.781079    2.463912    9.995044    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.865644    0.012088    9.938863    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.291152    2.455499    9.979445    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.715251    3.255655   12.314510    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.300878    0.811760   12.336519    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.180052    3.256633   12.316598    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.768994    0.828024   12.339565    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.220730    1.627077   14.628344    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633773    4.072379   14.654673    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701901    1.636149   14.632068    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.122771    4.091115   14.629194    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.560494    4.914649   16.992795    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.126965    2.446222   16.945211    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.693532    4.896875   16.996423    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283551    2.456157   16.946138    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.203290    4.921148    9.983345    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641968    7.370008    9.996089    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.711669    4.921909    9.982553    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.107838    7.356138    9.993294    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539397    8.173075   12.337504    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129725    5.750430   12.320336    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046165    8.203089   12.323173    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.644909    5.768862   12.297460    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.085427    6.568087   14.613511    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464732    9.013143   14.636908    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541761    6.559784   14.626351    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956732    9.008846   14.624523    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703193   -0.000828   16.990970    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958391    7.371732   16.943420    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857392   -0.014982   16.942210    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.136292    7.398048   16.947583    ( 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 16:38:31  -189.641369  -1.69
iter:   2 16:40:31  -187.704232  -2.09  -2.07
iter:   3 16:42:36  -189.394062  -2.45  -2.19
iter:   4 16:45:35  -186.002170  -2.90  -2.03
iter:   5 16:48:37  -185.799992  -3.50  -2.53
iter:   6 16:51:38  -185.737440c -3.63  -2.72
iter:   7 16:54:47  -185.712310c -3.69  -2.84
iter:   8 16:57:49  -185.704431c -4.06  -2.98
iter:   9 17:00:53  -185.700562c -4.64  -3.09
iter:  10 17:03:45  -185.698604c -4.94  -3.17
iter:  11 17:06:09  -185.703417c -4.94  -3.24
iter:  12 17:08:37  -185.697146c -5.08  -3.18
iter:  13 17:10:48  -185.696623c -5.21  -3.38
iter:  14 17:12:49  -185.696319c -5.59  -3.51
iter:  15 17:14:50  -185.695712c -5.74  -3.56
iter:  16 17:16:51  -185.695823c -5.78  -3.67
iter:  17 17:18:52  -185.695386c -5.85  -3.68
iter:  18 17:20:55  -185.694763c -6.14  -3.66
iter:  19 17:22:57  -185.694468c -6.36  -3.85
iter:  20 17:24:58  -185.694372c -6.23  -3.93
iter:  21 17:27:00  -185.694295c -6.29  -3.99
iter:  22 17:29:09  -185.694357c -6.55  -4.09c
iter:  23 17:31:11  -185.694285c -6.85  -4.14c
iter:  24 17:33:46  -185.694359c -7.14  -4.15c
iter:  25 17:36:42  -185.694362c -7.27  -4.23c
iter:  26 17:39:26  -185.694407c -7.18  -4.33c
iter:  27 17:41:51  -185.694446c -7.46c -4.39c

Converged after 27 iterations.

Dipole moment: (-33.048953, -0.122395, -0.028273) |e|*Ang

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

Kinetic:       -326.724209
Potential:      +51.623328
External:        +0.000000
XC:             +95.630842
Entropy (-ST):   -3.532182
Local:           -4.458316
--------------------------
Free energy:   -187.460537
Extrapolated:  -185.694446

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46149    1.45094
  0   478     -0.44836    1.39715
  0   479     -0.44018    1.36213
  0   480     -0.42415    1.29059

  1   477     -0.39987    1.17595
  1   478     -0.38019    1.07920
  1   479     -0.36676    1.01226
  1   480     -0.35005    0.92883


Fermi level: -0.36431

No gap

Forces in eV/Ang:
  0 Pd    0.00528   -0.01991    0.05841
  1 Pd    0.02347   -0.00125   -0.06376
  2 Au    0.00856    0.03022   -0.16765
  3 Pd    0.04306    0.01854   -0.00165
  4 Pd   -0.04745    0.00328   -0.01814
  5 Pd   -0.06649   -0.00397   -0.09715
  6 Au    0.03796   -0.05880   -0.06244
  7 Pd    0.11926   -0.04969   -0.03800
  8 Pd   -0.01245    0.01994   -0.02537
  9 Pd   -0.00280    0.00422    0.06156
 10 Pd    0.04522    0.06153    0.09398
 11 Pd   -0.06541   -0.07464    0.03568
 12 Pd   -0.05800    0.02111    0.02839
 13 Au   -0.03817   -0.02998    0.14656
 14 Pd    0.01802    0.04672   -0.03386
 15 Pd    0.01095   -0.04215   -0.08892
 16 Pd    0.01967    0.03367    0.00514
 17 Pd    0.02370   -0.03270    0.03640
 18 Pd   -0.02623   -0.02195    0.00352
 19 Pd   -0.01705   -0.02315    0.03749
 20 Pd   -0.01139    0.09145   -0.08673
 21 Pd   -0.01703   -0.00164   -0.05409
 22 Pd   -0.01465   -0.01703    0.00130
 23 Pd    0.03363   -0.00305    0.00573
 24 Pd   -0.10967    0.04129   -0.01457
 25 Pd   -0.05602    0.03533    0.06817
 26 Au    0.09208    0.01667    0.08960
 27 Pd   -0.00744   -0.05648    0.03084
 28 Pd    0.00324    0.04672   -0.05112
 29 Au   -0.00431    0.02521    0.16829
 30 Pd    0.00426    0.00004   -0.07411
 31 Pd   -0.06646    0.00397   -0.01558
 32 Pd    0.00772    0.00498    0.04880
 33 Pd   -0.07186    0.02293   -0.05218
 34 Au   -0.01535   -0.01829   -0.16073
 35 Pd    0.01053    0.03133   -0.05448
 36 Au   -0.04884    0.06782   -0.08637
 37 Pd   -0.07660   -0.11517   -0.06334
 38 Au    0.07370    0.09085   -0.06118
 39 Pd    0.01752   -0.10432   -0.02962
 40 Pd   -0.05481   -0.05754    0.07220
 41 Pd   -0.01732    0.03086   -0.02128
 42 Pd    0.02733   -0.07326    0.12242
 43 Pd    0.06609    0.02651    0.10379
 44 Au    0.02423    0.00547    0.16564
 45 Pd    0.02891   -0.02948   -0.06136
 46 Au    0.01971    0.05519    0.19822
 47 Pd   -0.02268   -0.09460   -0.00682
 48 Pd   -0.03602    0.00707   -0.03570
 49 Pd    0.00478    0.04270   -0.07875
 50 Pd    0.03936   -0.01588   -0.07007
 51 Pd   -0.00820   -0.01017   -0.00252
 52 Au    0.01753    0.13763   -0.20632
 53 Pd    0.05636   -0.05367   -0.04402
 54 Pd    0.02521    0.11604   -0.03763
 55 Au   -0.07147   -0.11326    0.00676
 56 Pd   -0.02847    0.02570    0.12778
 57 Pd   -0.00594    0.06113    0.01120
 58 Pd    0.05161   -0.09390    0.11321
 59 Pd    0.05982    0.00704    0.06641
 60 Au    0.00391   -0.03424    0.17669
 61 Pd    0.00812    0.02322   -0.06682
 62 Pd   -0.00514   -0.04106   -0.06833
 63 Pd    0.04636    0.03711   -0.03467

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706138   -0.002720   10.009757    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114827    2.459334    9.970091    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.541144    0.001825    9.930773    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.981013    2.467960    9.994606    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371745    3.276361   12.318796    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975077    0.808958   12.329816    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.570834    3.273139   12.311311    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122454    0.787273   12.338396    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544135    1.627444   14.637247    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.978357    4.094926   14.630804    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370064    1.634509   14.625391    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.767400    4.087620   14.631582    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.192479    4.906674   16.964655    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.792161    2.454898   17.012877    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.382173    4.935475   16.942728    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.950484    2.438378   16.931071    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544618    4.927821    9.995325    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.979164    7.348591    9.998209    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.373667    4.915418   10.009874    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.781740    7.356582   10.014162    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.204582    8.214877   12.311428    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.753971    5.746034   12.297715    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.393026    8.185535   12.326995    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.984556    5.733366   12.325834    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.348921    6.554870   14.619010    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.787751    9.026281   14.612382    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.188928    6.555063   14.641176    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.645444    9.039499   14.611166    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.376538    0.004724   16.937282    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.635665    7.403428   17.041388    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.548649    0.014180   16.935787    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769734    7.363424   16.955673    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.374801    0.002565   10.010235    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.770392    2.467652    9.988405    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.864136    0.012370    9.909760    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.293746    2.458569    9.969612    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.712362    3.259135   12.304632    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.295784    0.797783   12.333310    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.181538    3.262814   12.309867    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.765795    0.818302   12.340616    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.215848    1.618679   14.635232    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.631909    4.071367   14.656311    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704818    1.627746   14.645146    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.130322    4.093162   14.639694    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.567047    4.915228   17.018879    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131244    2.440895   16.937507    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.694037    4.899535   17.026753    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281080    2.445589   16.944570    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.197171    4.923128    9.976301    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.644065    7.374277    9.986745    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.717744    4.921526    9.971603    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.104451    7.352012    9.991753    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.541236    8.184690   12.318855    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.137524    5.747689   12.316186    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.047746    8.218008   12.320257    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.639228    5.763086   12.294544    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.088549    6.573744   14.623673    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.462871    9.020349   14.638744    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.547772    6.550803   14.637344    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962924    9.009328   14.630057    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703794   -0.004726   17.017918    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959245    7.374197   16.934781    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.855443   -0.022297   16.933178    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.144237    7.406996   16.943243    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:45:23  -187.020365  -2.31
iter:   2 17:47:57  -186.112713  -2.58  -2.30
iter:   3 17:50:27  -186.467330  -3.20  -2.59
iter:   4 17:52:40  -185.802105  -3.61  -2.36
iter:   5 17:54:43  -185.763117  -4.30  -2.88
iter:   6 17:56:51  -185.751011c -4.25  -3.09
iter:   7 17:58:56  -185.747998c -4.71  -3.23
iter:   8 18:01:03  -185.746889c -4.92  -3.33
iter:   9 18:03:14  -185.746537c -5.36  -3.43
iter:  10 18:05:50  -185.755171c -5.24  -3.49
iter:  11 18:09:04  -185.746341c -5.34  -3.28
iter:  12 18:11:55  -185.746138c -5.74  -3.59
iter:  13 18:14:25  -185.745949c -5.87  -3.71
iter:  14 18:16:55  -185.745920c -6.24  -3.80
iter:  15 18:19:29  -185.745907c -6.42  -3.87
iter:  16 18:21:55  -185.746976c -6.05  -3.91
iter:  17 18:24:16  -185.745762c -6.35  -3.74
iter:  18 18:26:30  -185.745721c -6.46  -4.06c
iter:  19 18:28:33  -185.745669c -6.89  -4.22c
iter:  20 18:30:38  -185.745628c -7.01  -4.30c
iter:  21 18:32:56  -185.745608c -7.27  -4.37c
iter:  22 18:34:57  -185.745666c -7.16  -4.43c
iter:  23 18:36:59  -185.745561c -7.40c -4.35c

Converged after 23 iterations.

Dipole moment: (-32.741498, -0.376382, -0.032930) |e|*Ang

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

Kinetic:       -331.007740
Potential:      +55.111301
External:        +0.000000
XC:             +96.424027
Entropy (-ST):   -3.528880
Local:           -4.508708
--------------------------
Free energy:   -187.510001
Extrapolated:  -185.745561

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46564    1.44892
  0   478     -0.45297    1.39689
  0   479     -0.44462    1.36116
  0   480     -0.42911    1.29194

  1   477     -0.40304    1.16870
  1   478     -0.38417    1.07582
  1   479     -0.37047    1.00748
  1   480     -0.35562    0.93334


Fermi level: -0.36898

No gap

Forces in eV/Ang:
  0 Pd   -0.00116   -0.00755    0.03589
  1 Pd    0.03981   -0.00631   -0.02562
  2 Au    0.00063    0.02577   -0.11671
  3 Pd   -0.01368   -0.00648   -0.04310
  4 Pd    0.02747   -0.03860    0.01089
  5 Pd   -0.05627    0.02320   -0.07718
  6 Au   -0.08355   -0.01919   -0.01428
  7 Pd    0.03310    0.06925   -0.07478
  8 Pd    0.00532    0.03136   -0.07516
  9 Pd   -0.06783   -0.00549    0.05668
 10 Pd    0.02975    0.04087    0.03160
 11 Pd    0.03320   -0.02550    0.01948
 12 Pd    0.00615    0.01428    0.01222
 13 Au   -0.00554    0.00211    0.09879
 14 Pd    0.00098    0.00124    0.00142
 15 Pd    0.00978    0.01315   -0.02404
 16 Pd    0.01486    0.00064   -0.00672
 17 Pd   -0.01228    0.01241   -0.00350
 18 Pd   -0.02253   -0.02384   -0.04950
 19 Pd    0.02372    0.01887   -0.01420
 20 Pd    0.03688   -0.02135   -0.04728
 21 Pd    0.09123   -0.01405    0.06318
 22 Pd   -0.03003    0.00716    0.01299
 23 Pd   -0.06955    0.00779    0.01512
 24 Pd    0.04285    0.01788   -0.00943
 25 Pd   -0.01563   -0.02991    0.09870
 26 Au    0.04782    0.01624    0.02541
 27 Pd   -0.03359   -0.08650    0.04426
 28 Pd   -0.00221    0.01108    0.00405
 29 Au   -0.01070   -0.01951    0.08140
 30 Pd   -0.01490   -0.04214   -0.03196
 31 Pd   -0.00077    0.02443   -0.01181
 32 Pd    0.01477    0.01071   -0.01143
 33 Pd    0.00607   -0.01003   -0.02083
 34 Au   -0.00827    0.00254   -0.09802
 35 Pd   -0.02305    0.01217   -0.02117
 36 Au    0.01820   -0.02821    0.01689
 37 Pd   -0.04726    0.02851   -0.06293
 38 Au    0.03528   -0.01617   -0.01827
 39 Pd    0.07576    0.02809   -0.07050
 40 Pd   -0.02868    0.03412    0.01022
 41 Pd    0.02134    0.03840    0.00956
 42 Pd   -0.01064   -0.00781    0.00481
 43 Pd    0.00320    0.02952    0.06444
 44 Au   -0.01829   -0.01519    0.11252
 45 Pd    0.00373    0.02236   -0.00108
 46 Au    0.00253    0.03629    0.07868
 47 Pd   -0.01986   -0.03292    0.00935
 48 Pd    0.00760    0.00006   -0.03482
 49 Pd   -0.01275    0.01115   -0.03481
 50 Pd   -0.00469   -0.00848   -0.04006
 51 Pd    0.01142    0.02141   -0.01918
 52 Au   -0.00003    0.01495   -0.05710
 53 Pd    0.00587   -0.01976    0.02647
 54 Pd   -0.00258   -0.06628   -0.00679
 55 Au   -0.01451    0.01430    0.02327
 56 Pd   -0.06389   -0.02619    0.10075
 57 Pd    0.03656   -0.02469   -0.05440
 58 Pd   -0.02210   -0.02237   -0.00170
 59 Pd    0.01012    0.00602    0.02225
 60 Au    0.00588   -0.02163    0.13305
 61 Pd    0.00119    0.01746    0.01687
 62 Pd    0.01612    0.00359    0.00434
 63 Pd   -0.00966   -0.02557    0.00641

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706584   -0.004564   10.017165    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119923    2.458709    9.961514    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.541617    0.006218    9.902899    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983036    2.468862    9.988319    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373373    3.271410   12.319949    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.967871    0.810679   12.318639    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.564628    3.268644   12.307102    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130181    0.791202   12.330150    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544995    1.630804   14.627190    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.971768    4.094245   14.639526    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374319    1.641070   14.631099    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.766576    4.081328   14.634846    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.189076    4.908164   16.968678    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.789937    2.454066   17.037040    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.383360    4.939339   16.941079    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.951110    2.436715   16.923241    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547653    4.930354    9.994043    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.980624    7.346560    9.998537    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.369589    4.911795   10.004683    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.782681    7.356588   10.014995    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.207868    8.217361   12.302274    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.760449    5.745585   12.302225    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.390554    8.185334   12.329911    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.979463    5.734239   12.329013    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.348180    6.558543   14.615668    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783211    9.025214   14.624597    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.194628    6.557874   14.647808    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642253    9.030110   14.615134    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.376246    0.007994   16.934867    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.634393    7.405243   17.067220    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.547861    0.010357   16.927882    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764733    7.365695   16.954316    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376638    0.004395   10.011277    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.766212    2.468176    9.982912    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.862569    0.013650    9.882048    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.292232    2.461149    9.961811    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.714580    3.255280   12.303046    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.288980    0.795853   12.325319    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.184239    3.261585   12.305004    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.772587    0.819016   12.333416    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.210734    1.619259   14.638715    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.634014    4.074367   14.659627    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704477    1.623501   14.650456    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.133629    4.097440   14.651621    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.568518    4.913456   17.046054    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.133714    2.441072   16.934172    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.693940    4.903983   17.051333    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.277591    2.437343   16.944908    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.195106    4.924311    9.968019    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.643759    7.377147    9.978513    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.720019    4.920784    9.961151    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.103772    7.352167    9.988222    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.541878    8.189622   12.306030    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.141757    5.745272   12.318355    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.047554    8.215680   12.318749    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.636045    5.765281   12.295147    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.083691    6.573466   14.639103    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.466499    9.019972   14.632563    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.547237    6.545073   14.640642    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.966384    9.010183   14.634343    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.704845   -0.009030   17.047955    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959701    7.377348   16.933314    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.856312   -0.025560   16.929850    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.146962    7.408765   16.942282    ( 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 18:40:51  -186.479389  -2.61
iter:   2 18:44:01  -188.120799  -2.58  -2.36
iter:   3 18:47:10  -186.353874  -2.86  -2.17
iter:   4 18:49:36  -185.790139  -3.84  -2.45
iter:   5 18:52:09  -185.779862  -4.46  -3.11
iter:   6 18:55:00  -185.775937c -4.70  -3.19
iter:   7 18:57:30  -185.773507c -4.91  -3.30
iter:   8 18:59:56  -185.771583c -5.13  -3.43
iter:   9 19:02:26  -185.772180c -5.66  -3.57
iter:  10 19:05:05  -185.772623c -5.77  -3.59
iter:  11 19:07:45  -185.771263c -5.57  -3.54
iter:  12 19:10:11  -185.771258c -6.10  -3.90
iter:  13 19:12:29  -185.771065c -6.30  -3.98
iter:  14 19:14:33  -185.770811c -6.46  -4.10c
iter:  15 19:16:30  -185.770829c -6.69  -4.23c
iter:  16 19:18:23  -185.770834c -6.71  -4.30c
iter:  17 19:20:16  -185.770697c -6.96  -4.11c
iter:  18 19:22:16  -185.770698c -7.38  -4.48c
iter:  19 19:24:42  -185.770687c -7.60c -4.56c

Converged after 19 iterations.

Dipole moment: (-32.306436, -0.322479, -0.033616) |e|*Ang

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

Kinetic:       -336.167284
Potential:      +59.330972
External:        +0.000000
XC:             +97.343486
Entropy (-ST):   -3.523075
Local:           -4.516323
--------------------------
Free energy:   -187.532224
Extrapolated:  -185.770687

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46850    1.44212
  0   478     -0.45719    1.39548
  0   479     -0.44890    1.35997
  0   480     -0.43306    1.28914

  1   477     -0.40639    1.16282
  1   478     -0.38754    1.06992
  1   479     -0.37354    1.00004
  1   480     -0.35917    0.92833


Fermi level: -0.37353

No gap

Forces in eV/Ang:
  0 Pd   -0.00522    0.00628   -0.00070
  1 Pd    0.00140    0.00993   -0.02138
  2 Au    0.00172   -0.00563   -0.05615
  3 Pd   -0.02995   -0.00565   -0.03855
  4 Pd   -0.00695    0.00723    0.00845
  5 Pd    0.02241   -0.01613   -0.01799
  6 Au   -0.01991    0.05271   -0.00069
  7 Pd   -0.03894    0.00178   -0.03343
  8 Pd    0.00347   -0.01707   -0.04460
  9 Pd   -0.04846    0.01963   -0.00375
 10 Pd    0.00310   -0.04416   -0.03535
 11 Pd    0.05956    0.02345    0.01852
 12 Pd    0.03149   -0.00108    0.00492
 13 Au    0.01177    0.01752    0.03757
 14 Pd   -0.00928   -0.01255    0.00643
 15 Pd   -0.00442    0.02220    0.01775
 16 Pd   -0.00512   -0.01428   -0.00513
 17 Pd   -0.01426    0.02797   -0.02016
 18 Pd    0.00991    0.00251   -0.00297
 19 Pd    0.02133    0.01783   -0.01504
 20 Pd    0.00156   -0.00833   -0.00564
 21 Pd    0.03984   -0.02725    0.03538
 22 Pd    0.01078    0.01933    0.01646
 23 Pd   -0.02177   -0.03320    0.00449
 24 Pd    0.06943   -0.03421   -0.00068
 25 Pd    0.00588    0.00072   -0.00015
 26 Au    0.00581   -0.00547    0.01124
 27 Pd    0.00187   -0.01068   -0.00766
 28 Pd    0.00535   -0.02426    0.00152
 29 Au   -0.01029   -0.02800    0.03268
 30 Pd   -0.01376   -0.01370   -0.00311
 31 Pd    0.03391   -0.00177    0.01207
 32 Pd    0.00330   -0.00085   -0.03460
 33 Pd    0.04015   -0.00858   -0.01461
 34 Au    0.00793    0.00137   -0.04439
 35 Pd   -0.00803    0.00083   -0.00594
 36 Au   -0.01462    0.00660    0.02757
 37 Pd    0.00192    0.05876   -0.02388
 38 Au    0.03969    0.00660    0.00138
 39 Pd    0.02035    0.02157   -0.04774
 40 Pd    0.00129    0.05609   -0.01210
 41 Pd    0.03718    0.01605    0.01634
 42 Pd   -0.01750    0.00267   -0.03101
 43 Pd   -0.04727    0.01582    0.02840
 44 Au   -0.02272    0.00885    0.04817
 45 Pd   -0.02069    0.01404    0.01840
 46 Au   -0.01315   -0.00790    0.01707
 47 Pd    0.00496    0.02371    0.00924
 48 Pd    0.01712   -0.00123   -0.00381
 49 Pd   -0.00619   -0.00768   -0.01194
 50 Pd   -0.01845   -0.00408    0.02457
 51 Pd    0.00776    0.01741   -0.01972
 52 Au   -0.01186   -0.01700    0.01130
 53 Pd   -0.06510   -0.00137    0.03129
 54 Pd    0.00220   -0.06786    0.01530
 55 Au    0.04985   -0.01615   -0.00505
 56 Pd   -0.04040   -0.03978    0.03953
 57 Pd    0.01308   -0.04038   -0.06190
 58 Pd   -0.02960    0.02590   -0.01449
 59 Pd   -0.01849    0.01639   -0.01339
 60 Au   -0.00291    0.02451    0.05598
 61 Pd   -0.01173   -0.01754    0.03359
 62 Pd    0.00895    0.02626    0.02230
 63 Pd   -0.02755   -0.03792    0.01967

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706173   -0.004540   10.019737    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121468    2.459814    9.955587    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.542089    0.006969    9.886339    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.980779    2.468807    9.982119    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371994    3.271315   12.320967    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968267    0.808835   12.312642    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.561919    3.273209   12.305024    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128971    0.790980   12.323953    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.545462    1.629573   14.619183    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.964614    4.096593   14.641872    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376242    1.637944   14.629355    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.772296    4.081564   14.638386    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.190987    4.908578   16.970802    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.790242    2.455531   17.050075    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.382826    4.939661   16.940861    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.950761    2.438152   16.922052    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548050    4.929858    9.993157    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.979847    7.348725    9.996684    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.369474    4.910991   10.003420    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.785037    7.358196   10.014126    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.208420    8.218693   12.298142    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.765871    5.742260   12.306395    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.391350    8.187325   12.332728    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.976617    5.730253   12.330460    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.354413    6.555786   14.614434    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.781942    9.025887   14.627972    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.197699    6.558093   14.652179    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.641858    9.026292   14.615211    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.376890    0.006514   16.933518    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.632809    7.403015   17.080761    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.546187    0.008057   16.924405    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766412    7.365896   16.955341    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377526    0.004794   10.008160    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.768757    2.467747    9.978922    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.862960    0.013962    9.866795    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.291237    2.462327    9.958107    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.712573    3.256159   12.304530    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.286697    0.800524   12.319869    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.190468    3.263448   12.303044    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.776397    0.820106   12.325836    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.208928    1.625102   14.639162    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.638752    4.077153   14.662317    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702724    1.621581   14.649913    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.129691    4.100701   14.659444    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.566797    4.914276   17.061433    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.132292    2.442130   16.934553    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.692499    4.904637   17.062964    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.277064    2.436818   16.945927    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.195949    4.924643    9.964882    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.643154    7.377534    9.973818    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.719080    4.919956    9.960438    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.104220    7.353904    9.984878    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.540854    8.190732   12.301358    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.135747    5.743904   12.321952    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.048137    8.209076   12.319753    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.640450    5.762287   12.294446    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.077707    6.569197   14.649211    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.468667    9.016040   14.623853    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.544422    6.545496   14.641461    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965870    9.012494   14.634630    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.704791   -0.007531   17.065072    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958488    7.376250   16.935842    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857388   -0.023987   16.930541    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.145215    7.405546   16.943841    ( 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 19:28:03  -186.065412  -2.98
iter:   2 19:30:34  -186.403548  -3.02  -2.56
iter:   3 19:33:06  -186.191935c -3.31  -2.46
iter:   4 19:35:31  -185.788284  -4.07  -2.50
iter:   5 19:37:56  -185.785851c -4.86  -3.30
iter:   6 19:40:20  -185.783539c -5.08  -3.36
iter:   7 19:42:52  -185.782085c -5.18  -3.48
iter:   8 19:45:19  -185.781929c -5.65  -3.66
iter:   9 19:48:00  -185.782003c -6.23  -3.74
iter:  10 19:50:30  -185.782186c -6.07  -3.74
iter:  11 19:52:55  -185.781543c -6.07  -3.71
iter:  12 19:55:17  -185.781359c -6.43  -3.95
iter:  13 19:57:44  -185.781262c -6.67  -4.06c
iter:  14 20:00:08  -185.781219c -6.89  -4.07c
iter:  15 20:02:43  -185.781246c -6.79  -4.16c
iter:  16 20:05:07  -185.781212c -6.84  -4.20c
iter:  17 20:07:32  -185.781111c -6.92  -4.08c
iter:  18 20:10:03  -185.781087c -7.15  -4.45c
iter:  19 20:12:28  -185.781083c -7.66c -4.56c

Converged after 19 iterations.

Dipole moment: (-32.075602, -0.382814, -0.035709) |e|*Ang

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

Kinetic:       -339.952376
Potential:      +62.510695
External:        +0.000000
XC:             +97.949645
Entropy (-ST):   -3.519184
Local:           -4.529455
--------------------------
Free energy:   -187.540675
Extrapolated:  -185.781083

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46962    1.43916
  0   478     -0.45897    1.39519
  0   479     -0.45064    1.35947
  0   480     -0.43427    1.28618

  1   477     -0.40777    1.16050
  1   478     -0.38867    1.06635
  1   479     -0.37455    0.99583
  1   480     -0.35978    0.92215


Fermi level: -0.37538

No gap

Forces in eV/Ang:
  0 Pd   -0.00036    0.00367   -0.01578
  1 Pd   -0.01273    0.00838    0.00020
  2 Au    0.00074   -0.00978   -0.00523
  3 Pd   -0.01264   -0.00416   -0.01316
  4 Pd    0.01380   -0.00137    0.00596
  5 Pd    0.01979   -0.01071   -0.02154
  6 Au   -0.01679    0.00659    0.00852
  7 Pd   -0.01815    0.00834   -0.02606
  8 Pd    0.00039   -0.00827   -0.01804
  9 Pd   -0.01582    0.00481    0.00780
 10 Pd    0.00296   -0.02441   -0.02205
 11 Pd    0.02000   -0.00406    0.01511
 12 Pd    0.02015   -0.01143    0.01789
 13 Au   -0.00405    0.00474   -0.01207
 14 Pd   -0.01505   -0.01667    0.00061
 15 Pd   -0.00533    0.01007   -0.00106
 16 Pd   -0.00805    0.00411   -0.00455
 17 Pd   -0.00169    0.01312   -0.00157
 18 Pd    0.01723    0.01438    0.02136
 19 Pd    0.00436    0.00606    0.00308
 20 Pd    0.00518   -0.01499   -0.00014
 21 Pd    0.01115   -0.00642    0.00316
 22 Pd   -0.00228   -0.01262    0.00863
 23 Pd    0.00708    0.01546   -0.00172
 24 Pd    0.02142   -0.01975    0.00850
 25 Pd   -0.00147    0.00607   -0.00875
 26 Au    0.00307    0.00830   -0.01598
 27 Pd    0.01155    0.00331   -0.00916
 28 Pd    0.00734   -0.02135   -0.01785
 29 Au   -0.00193   -0.00275    0.00941
 30 Pd   -0.00129    0.00540   -0.00437
 31 Pd    0.01279    0.00404    0.01664
 32 Pd   -0.00154   -0.00554   -0.02511
 33 Pd    0.02321    0.00120    0.00194
 34 Au    0.01020   -0.00280   -0.00898
 35 Pd    0.00475   -0.00485   -0.01412
 36 Au    0.03318   -0.02328    0.01261
 37 Pd   -0.00108    0.02129   -0.00811
 38 Au   -0.02928   -0.00110    0.00982
 39 Pd    0.00208    0.02256   -0.03455
 40 Pd   -0.00737    0.02978   -0.00505
 41 Pd    0.02443   -0.00144    0.03678
 42 Pd   -0.00576   -0.00337   -0.00942
 43 Pd   -0.02487   -0.00600    0.02559
 44 Au   -0.01450    0.00453    0.00265
 45 Pd   -0.00980    0.00377    0.00559
 46 Au   -0.00630   -0.02248    0.00789
 47 Pd    0.00981    0.02573    0.00591
 48 Pd    0.00556    0.00619    0.00121
 49 Pd   -0.00153   -0.00666    0.00653
 50 Pd   -0.00564    0.00175    0.01581
 51 Pd    0.00504    0.00413   -0.00964
 52 Au    0.01674   -0.02820    0.00915
 53 Pd   -0.02460    0.02098    0.02013
 54 Pd   -0.00926   -0.02977   -0.00134
 55 Au    0.00292    0.03185   -0.00184
 56 Pd   -0.02040   -0.01501    0.03229
 57 Pd    0.00535   -0.01823   -0.01303
 58 Pd   -0.00396    0.02556   -0.00131
 59 Pd   -0.01171    0.00655    0.00049
 60 Au   -0.00848    0.01101   -0.00725
 61 Pd    0.00021   -0.00697    0.00691
 62 Pd   -0.00550    0.01489   -0.00335
 63 Pd   -0.02234   -0.01147    0.01240

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    44.133    44.133   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    205.203   205.203   1.1% |
Hamiltonian:                                24.655     0.121   0.0% |
 Atomic:                                     1.984     0.403   0.0% |
  XC Correction:                             1.581     1.581   0.0% |
 Calculate atomic Hamiltonians:             16.666    16.666   0.1% |
 Communicate:                                0.124     0.124   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.077     0.077   0.0% |
 XC 3D grid:                                 5.679     5.679   0.0% |
LCAO initialization:                       234.228     0.389   0.0% |
 LCAO eigensolver:                           9.907     0.004   0.0% |
  Calculate projections:                     0.107     0.107   0.0% |
  DenseAtomicCorrection:                     0.127     0.127   0.0% |
  Distribute overlap matrix:                 0.064     0.064   0.0% |
  Orbital Layouts:                           2.089     2.089   0.0% |
  Potential matrix:                          7.435     7.435   0.0% |
  Sum over cells:                            0.081     0.081   0.0% |
 LCAO to grid:                             221.775   221.775   1.2% |
 Set positions (LCAO WFS):                   2.158     0.582   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.161     1.161   0.0% |
  ST tci:                                    0.335     0.335   0.0% |
  mktci:                                     0.076     0.076   0.0% |
PWDescriptor:                                0.987     0.987   0.0% |
Redistribute:                                0.052     0.052   0.0% |
SCF-cycle:                               18104.444   732.442   3.9% |-|
 Davidson:                               15404.573  3096.176  16.6% |------|
  Apply H:                                1302.068  1277.871   6.8% |--|
   HMM T:                                   24.196    24.196   0.1% |
  Subspace diag:                          2463.614     0.040   0.0% |
   calc_h_matrix:                         1719.396   461.788   2.5% ||
    Apply H:                              1257.609  1232.724   6.6% |--|
     HMM T:                                 24.885    24.885   0.1% |
   diagonalize:                             58.125    58.125   0.3% |
   rotate_psi:                             686.053   686.053   3.7% ||
  calc. matrices:                         5408.343  2885.206  15.4% |-----|
   Apply H:                               2523.138  2475.337  13.2% |----|
    HMM T:                                  47.800    47.800   0.3% |
  diagonalize:                            1791.619  1791.619   9.6% |---|
  rotate_psi:                             1342.753  1342.753   7.2% |--|
 Density:                                 1283.820     0.008   0.0% |
  Atomic density matrices:                  12.760    12.760   0.1% |
  Mix:                                     446.102   446.102   2.4% ||
  Multipole moments:                         0.151     0.151   0.0% |
  Pseudo density:                          824.800   824.793   4.4% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              624.813     2.669   0.0% |
  Atomic:                                  150.139   113.307   0.6% |
   XC Correction:                           36.832    36.832   0.2% |
  Calculate atomic Hamiltonians:           350.125   350.125   1.9% ||
  Communicate:                               1.512     1.512   0.0% |
  Poisson:                                   1.333     1.333   0.0% |
  XC 3D grid:                              119.035   119.035   0.6% |
 Orthonormalize:                            58.796     0.003   0.0% |
  calc_s_matrix:                             9.926     9.926   0.1% |
  inverse-cholesky:                          1.638     1.638   0.0% |
  projections:                              32.890    32.890   0.2% |
  rotate_psi_s:                             14.338    14.338   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      68.105    68.105   0.4% |
-------------------------------------------------------------------
Total:                                             18681.808 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 20:13:23 2023
