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

User:   lacmarco@node058.cluster
Date:   Mon Mar 27 18:34:47 2023
Arch:   x86_64
Pid:    93497
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: 253.71 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 64
Number of atomic orbitals: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Au               
                 Pd     Pd    APd    APd    Au     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Pd     Au    PPd    PPd    Pd     Pd                 
                          Pd     Au     Au     Au           
               Pd    PPd    AAu    PPd    Pd                
                                                            
                Pd    PPd    PAu    PPd    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Au     Pd     Pd     Au                         
       Pd     Pd     Pd     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 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 Au     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 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 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au    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 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     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 18:42:04  -238.442143
iter:   2 18:44:37  -221.712020  -1.34  -1.20
iter:   3 18:47:10  -215.879513  -1.22  -1.27
iter:   4 18:49:37  -230.023269  -0.78  -1.33
iter:   5 18:52:11  -199.372311  -1.16  -1.43
iter:   6 18:54:41  -189.486676  -1.92  -1.75
iter:   7 18:57:10  -186.809793  -2.24  -1.82
iter:   8 18:59:41  -186.938312  -2.22  -1.87
iter:   9 19:02:11  -186.014366  -2.35  -1.92
iter:  10 19:04:40  -184.663391  -2.58  -1.97
iter:  11 19:07:09  -184.626183  -3.08  -2.09
iter:  12 19:09:39  -184.489298c -3.01  -2.13
iter:  13 19:12:11  -184.446696c -3.23  -2.24
iter:  14 19:14:44  -184.523626c -3.32  -2.35
iter:  15 19:17:17  -184.582173c -3.31  -2.41
iter:  16 19:19:47  -184.267246c -3.51  -2.41
iter:  17 19:22:19  -184.222566c -3.52  -2.65
iter:  18 19:24:51  -184.191513c -4.11  -2.84
iter:  19 19:27:26  -184.178791c -4.29  -2.97
iter:  20 19:29:59  -184.180171c -4.64  -3.11
iter:  21 19:32:32  -184.184546c -4.70  -3.14
iter:  22 19:35:06  -184.173072c -4.98  -3.11
iter:  23 19:37:39  -184.171733c -5.14  -3.29
iter:  24 19:40:12  -184.171751c -5.48  -3.37
iter:  25 19:42:46  -184.170895c -5.41  -3.39
iter:  26 19:45:21  -184.171197c -5.76  -3.48
iter:  27 19:47:54  -184.171666c -5.84  -3.51
iter:  28 19:50:30  -184.170949c -6.24  -3.50
iter:  29 19:53:05  -184.171028c -6.06  -3.57
iter:  30 19:55:39  -184.171433c -5.93  -3.65
iter:  31 19:58:14  -184.171524c -6.18  -3.71
iter:  32 20:00:48  -184.171548c -6.53  -3.78
iter:  33 20:03:23  -184.171784c -6.38  -3.85
iter:  34 20:05:57  -184.171677c -6.45  -3.78
iter:  35 20:08:24  -184.171365c -6.54  -3.87
iter:  36 20:10:30  -184.171286c -6.81  -4.05c
iter:  37 20:12:37  -184.171225c -7.21  -4.09c
iter:  38 20:14:44  -184.171084c -7.29  -4.13c
iter:  39 20:16:49  -184.170956c -6.89  -4.17c
iter:  40 20:18:54  -184.170916c -7.02  -4.12c
iter:  41 20:21:39  -184.170692c -7.37  -4.24c
iter:  42 20:24:45  -184.170642c -7.94c -4.40c

Converged after 42 iterations.

Dipole moment: (-26.582650, 4.223066, -0.002803) |e|*Ang

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

Kinetic:       -300.168166
Potential:      +30.466485
External:        +0.000000
XC:             +91.783936
Entropy (-ST):   -3.524111
Local:           -4.490842
--------------------------
Free energy:   -185.932698
Extrapolated:  -184.170642

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44891    1.45608
  0   478     -0.43625    1.40453
  0   479     -0.42259    1.34590
  0   480     -0.40294    1.25665

  1   477     -0.39755    1.23129
  1   478     -0.37427    1.11860
  1   479     -0.36044    1.04996
  1   480     -0.35069    1.00129


Fermi level: -0.35044

No gap

Forces in eV/Ang:
  0 Pd    0.05035   -0.01815   -0.05513
  1 Pd    0.13460    0.01544    0.07639
  2 Pd   -0.00511    0.12043   -0.06892
  3 Pd   -0.21810   -0.06271   -0.08329
  4 Au   -0.03616    0.01804    0.02134
  5 Pd   -0.17306    0.19762   -0.25410
  6 Pd   -0.29726   -0.13375    0.06516
  7 Pd    0.02690    0.40468   -0.09781
  8 Pd   -0.18450    0.34016   -0.05667
  9 Pd   -0.17116    0.11684    0.25540
 10 Au    0.12931    0.09428    0.20578
 11 Pd    0.18046    0.18193    0.12150
 12 Pd   -0.05888   -0.12903   -0.07096
 13 Pd    0.09067    0.03852    0.01577
 14 Pd   -0.00118    0.02351   -0.09849
 15 Pd   -0.09488    0.04141    0.04643
 16 Pd   -0.11014   -0.03105   -0.05022
 17 Pd   -0.08978    0.05691   -0.16729
 18 Pd    0.02515    0.16240   -0.20292
 19 Pd    0.02283   -0.10405   -0.17613
 20 Au   -0.00362   -0.13927   -0.42432
 21 Pd    0.26210   -0.13380    0.04246
 22 Au   -0.12836    0.06504   -0.40361
 23 Au   -0.23787   -0.00960   -0.01246
 24 Pd    0.06182   -0.37527    0.26713
 25 Au    0.13630    0.06629    0.16812
 26 Pd   -0.10655   -0.50526   -0.03860
 27 Au    0.13777    0.11945    0.19312
 28 Pd    0.16051    0.07024    0.18499
 29 Au    0.01331   -0.14157    0.63919
 30 Pd    0.04407    0.20688    0.23631
 31 Pd   -0.05171   -0.22000    0.12143
 32 Pd   -0.05039   -0.02818   -0.06934
 33 Au   -0.08160   -0.07075   -0.63746
 34 Pd    0.00757   -0.23486    0.00714
 35 Au    0.20359    0.00756   -0.44831
 36 Pd    0.12564    0.06433    0.22150
 37 Pd   -0.08202    0.12264    0.08386
 38 Pd    0.20701    0.14942    0.38240
 39 Pd    0.21789   -0.16691    0.06134
 40 Pd    0.07283    0.15064   -0.08223
 41 Pd   -0.00513   -0.01437   -0.08623
 42 Pd    0.00498    0.45899   -0.22012
 43 Pd   -0.01683   -0.01602   -0.04260
 44 Pd   -0.02118    0.00126   -0.11404
 45 Pd    0.07455    0.13705   -0.06342
 46 Pd    0.06398   -0.15019   -0.08974
 47 Pd   -0.07667    0.15061   -0.07714
 48 Pd    0.01105    0.24672    0.01464
 49 Pd    0.00482   -0.11776   -0.15950
 50 Pd    0.07713    0.10219    0.06294
 51 Pd    0.05243   -0.04271   -0.04943
 52 Pd   -0.15903    0.07720   -0.11383
 53 Pd   -0.07756   -0.15205    0.05880
 54 Au    0.35089   -0.08548   -0.22043
 55 Pd    0.00084   -0.29959    0.07662
 56 Pd    0.22906   -0.33986   -0.06153
 57 Pd    0.19011   -0.08834    0.09971
 58 Pd   -0.16080   -0.14911    0.12339
 59 Au   -0.52293   -0.00033   -0.00207
 60 Au    0.00321    0.14555    0.80804
 61 Pd   -0.09008   -0.22648    0.06091
 62 Pd   -0.19814    0.03230    0.08165
 63 Pd    0.12532    0.00089   -0.04364

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.707306   -0.001815    9.994487    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134496    2.458916   10.007639    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539290    0.012043    9.993108    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.936755    2.451101    9.991671    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.373714    3.278300   12.318967    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.941259    0.838886   12.291422    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.510074    3.263121   12.323348    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123726    0.859592   12.307051    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.521350    1.672264   14.627998    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.941449    4.107304   14.659205    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.390260    1.647676   14.654243    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.814140    4.113813   14.645815    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.208970    4.901841   16.943402    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.805161    2.461224   16.952075    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377212    4.917095   16.940649    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.949077    2.461513   16.955141    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.528786    4.911639    9.994978    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.949587    7.377807    9.983271    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.379844    4.930984    9.979708    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.798377    7.361711    9.982387    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.214496    8.177314   12.274401    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.822304    5.720488   12.321079    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.364493    8.197744   12.276472    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.934778    5.732909   12.315587    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.383511    6.515465   14.660378    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.809724    9.016994   14.650477    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204204    6.502466   14.629805    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.647399    9.022309   14.652977    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.393381    0.007024   16.968996    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.634954    7.357960   17.014416    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.544208    0.020688   16.974129    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.790922    7.350116   16.962641    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.372290   -0.002818    9.993066    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.787934    2.450297    9.936254    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865500   -0.023486   10.000714    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.303866    2.458128    9.955169    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.714836    3.282930   12.338983    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.275305    0.831388   12.325218    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.235559    3.291438   12.355073    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.817882    0.802433   12.322966    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.222141    1.653312   14.625442    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633110    4.094183   14.625042    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702770    1.684147   14.611653    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119353    4.094018   14.629406    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.537682    4.914870   16.939094    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.128491    2.471077   16.944155    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708669    4.899725   16.941524    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275840    2.472433   16.942783    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215963    4.939416   10.001464    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634104    7.360340    9.984050    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709985    4.924963   10.006294    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.126279    7.367845    9.995057    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.523898    8.198960   12.305450    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113280    5.718663   12.322712    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.087476    8.182692   12.294789    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633706    5.703909   12.324494    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.075293    6.519006   14.627512    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.490162    9.001530   14.643636    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.523721    6.538081   14.646004    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.906272    9.010331   14.633458    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702593    0.014555   17.031301    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.949557    7.349468   16.956589    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.844929    0.003230   16.958663    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.133568    7.372206   16.946134    ( 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 20:29:52  -194.235526  -1.42
iter:   2 20:33:02  -197.710453  -1.59  -1.85
iter:   3 20:36:14  -193.905803  -1.91  -1.80
iter:   4 20:39:23  -185.907584  -2.44  -1.85
iter:   5 20:42:22  -184.999287  -2.99  -2.26
iter:   6 20:45:27  -184.725519  -3.18  -2.42
iter:   7 20:48:29  -184.591593c -3.24  -2.55
iter:   8 20:51:04  -184.531747c -3.86  -2.70
iter:   9 20:53:42  -184.518749c -3.74  -2.84
iter:  10 20:56:21  -184.513229c -4.44  -2.97
iter:  11 20:59:01  -184.506260c -4.80  -3.03
iter:  12 21:01:39  -184.510905c -4.69  -3.11
iter:  13 21:04:18  -184.520427c -4.76  -3.14
iter:  14 21:06:57  -184.501129c -4.85  -3.06
iter:  15 21:09:25  -184.501808c -5.38  -3.34
iter:  16 21:12:05  -184.501399c -5.63  -3.40
iter:  17 21:14:47  -184.500206c -5.69  -3.45
iter:  18 21:17:26  -184.501053c -5.41  -3.52
iter:  19 21:20:05  -184.503706c -5.53  -3.54
iter:  20 21:22:46  -184.499611c -5.81  -3.42
iter:  21 21:25:25  -184.499602c -6.16  -3.75
iter:  22 21:28:04  -184.499698c -6.17  -3.79
iter:  23 21:30:43  -184.499463c -6.01  -3.87
iter:  24 21:33:22  -184.499554c -6.48  -3.95
iter:  25 21:36:02  -184.499985c -6.53  -4.00c
iter:  26 21:38:48  -184.499624c -6.68  -3.90
iter:  27 21:41:34  -184.499685c -7.05  -4.04c
iter:  28 21:44:18  -184.499850c -6.79  -4.14c
iter:  29 21:47:05  -184.499879c -7.23  -4.25c
iter:  30 21:49:50  -184.499903c -7.60c -4.33c

Converged after 30 iterations.

Dipole moment: (-28.167975, 3.812491, -0.003625) |e|*Ang

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

Kinetic:       -314.622929
Potential:      +42.431585
External:        +0.000000
XC:             +93.921611
Entropy (-ST):   -3.530885
Local:           -4.464727
--------------------------
Free energy:   -186.265346
Extrapolated:  -184.499903

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45363    1.45717
  0   478     -0.43961    1.39998
  0   479     -0.42681    1.34488
  0   480     -0.40730    1.25620

  1   477     -0.40200    1.23131
  1   478     -0.37807    1.11538
  1   479     -0.36322    1.04161
  1   480     -0.35557    1.00341


Fermi level: -0.35489

No gap

Forces in eV/Ang:
  0 Pd    0.03580    0.03777   -0.07216
  1 Pd    0.02208    0.04634   -0.00300
  2 Pd   -0.03118    0.03343   -0.10735
  3 Pd   -0.06664    0.05165   -0.05992
  4 Au    0.04193   -0.00739   -0.06439
  5 Pd    0.00753   -0.00868   -0.00012
  6 Pd   -0.02547    0.07557    0.02486
  7 Pd   -0.06097   -0.00419    0.00134
  8 Pd   -0.00173    0.09068   -0.00054
  9 Pd   -0.04499   -0.00075    0.03882
 10 Au    0.02493    0.07325    0.00762
 11 Pd   -0.02078   -0.06756    0.04524
 12 Pd    0.01174   -0.06653    0.02041
 13 Pd    0.04728    0.03753    0.04839
 14 Pd   -0.00267   -0.07335    0.03435
 15 Pd   -0.02966    0.01978    0.05558
 16 Pd   -0.04180   -0.02596   -0.01498
 17 Pd   -0.06737   -0.02008   -0.15976
 18 Pd   -0.00721    0.05729   -0.04973
 19 Pd   -0.01769   -0.05831   -0.19597
 20 Au    0.08561    0.01848    0.01863
 21 Pd   -0.05366   -0.04350   -0.02647
 22 Au   -0.00791    0.01935    0.08587
 23 Au   -0.03435   -0.00789   -0.00132
 24 Pd   -0.04145    0.03557   -0.04407
 25 Au   -0.15034    0.00357    0.03572
 26 Pd    0.12566    0.01860    0.03856
 27 Au    0.05237   -0.12627    0.00892
 28 Pd    0.05444    0.00718    0.15505
 29 Au    0.01198   -0.05234    0.23378
 30 Pd    0.03743    0.08743    0.13482
 31 Pd   -0.00192   -0.04446    0.06458
 32 Pd   -0.02755   -0.00650   -0.04321
 33 Au    0.02777    0.00944   -0.21158
 34 Pd    0.02307   -0.05308   -0.01125
 35 Au    0.02328    0.04482   -0.14513
 36 Pd   -0.03361    0.04391   -0.07462
 37 Pd    0.02155    0.12190   -0.06167
 38 Pd    0.03418   -0.06103   -0.08654
 39 Pd    0.02911    0.10814   -0.03288
 40 Pd    0.01720    0.09917    0.03017
 41 Pd    0.06072    0.01599    0.06330
 42 Pd   -0.03519   -0.01660    0.06350
 43 Pd    0.00051    0.03499    0.01582
 44 Pd   -0.04590   -0.01584   -0.01124
 45 Pd    0.00309    0.05785   -0.03054
 46 Pd    0.01564   -0.07090   -0.07171
 47 Pd   -0.01556    0.03938   -0.07026
 48 Pd    0.01537    0.00848    0.02624
 49 Pd    0.05164   -0.06376   -0.11725
 50 Pd    0.03413    0.02345    0.06612
 51 Pd    0.04540   -0.07014   -0.10436
 52 Pd    0.02989   -0.07078   -0.05802
 53 Pd   -0.01416   -0.08747   -0.01188
 54 Au   -0.10814   -0.03331    0.03334
 55 Pd    0.09477   -0.03080    0.01160
 56 Pd   -0.04971   -0.03775    0.04278
 57 Pd   -0.12023   -0.04981    0.05467
 58 Pd   -0.03605   -0.07914   -0.00954
 59 Au    0.21152   -0.02134    0.11749
 60 Au   -0.06097    0.04291    0.26449
 61 Pd   -0.01656   -0.03739    0.01887
 62 Pd   -0.03486    0.05475    0.09085
 63 Pd    0.00177   -0.00777   -0.00458

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.712083    0.002149    9.985558    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.139005    2.464349   10.008456    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.535714    0.017612    9.980022    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.925985    2.455950    9.983690    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377872    3.277743   12.312064    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.939492    0.840895   12.287573    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.502729    3.269582   12.327121    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117291    0.865230   12.305725    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.518371    1.687574   14.627082    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.933817    4.108983   14.667416    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.395010    1.657319   14.658204    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.814532    4.108979   14.652725    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.209398    4.892429   16.944622    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.811835    2.466017   16.957742    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.376894    4.909220   16.943016    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.944317    2.464358   16.962078    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.522433    4.908257    9.992539    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.940673    7.376414    9.962819    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.379414    4.939864    9.971065    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796737    7.353597    9.957740    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.224048    8.177285   12.270086    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.820239    5.713588   12.318750    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.361668    8.200896   12.280015    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.927333    5.731879   12.315251    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.379794    6.513791   14.659466    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.794911    9.018394   14.657023    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.216696    6.496927   14.633548    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.655355    9.009944   14.656894    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.401912    0.008890   16.989187    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.636499    7.349949   17.050297    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549073    0.033620   16.992825    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.789926    7.341807   16.971721    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.368438   -0.003972    9.987170    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.789819    2.450289    9.902890    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.868203   -0.032987    9.999559    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.309552    2.463271    9.932117    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.712962    3.288828   12.333953    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.276486    0.846917   12.319564    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.242519    3.286846   12.351134    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.824437    0.812048   12.320203    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.225170    1.666714   14.627586    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.639845    4.095760   14.630843    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698897    1.689213   14.615455    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119156    4.097702   14.630538    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.532212    4.913112   16.936111    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.129964    2.479637   16.939771    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.711390    4.889503   16.932123    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.272936    2.479125   16.933735    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.217854    4.944092   10.004630    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.639972    7.351408    9.968486    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.714979    4.929137   10.014663    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.132165    7.359330    9.982601    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.524851    8.192184   12.297221    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.110520    5.706554   12.322266    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.080639    8.177664   12.295203    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644353    5.695931   12.326953    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.073172    6.509640   14.631384    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.479540    8.994608   14.651276    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.517249    6.526950   14.646795    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.922113    9.007932   14.646611    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.695799    0.021567   17.073176    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.946340    7.341854   16.959626    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.838026    0.009862   16.970089    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.135658    7.371347   16.944961    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:53:48  -187.192009  -2.13
iter:   2 21:56:32  -189.050971  -2.12  -2.12
iter:   3 21:59:16  -187.897815  -2.41  -2.03
iter:   4 22:01:58  -184.765277  -3.09  -2.07
iter:   5 22:04:42  -184.615101  -3.78  -2.67
iter:   6 22:07:26  -184.579057c -3.96  -2.86
iter:   7 22:10:11  -184.569367c -4.47  -3.02
iter:   8 22:12:57  -184.563832c -4.40  -3.12
iter:   9 22:15:41  -184.562549c -4.87  -3.26
iter:  10 22:18:28  -184.561002c -5.31  -3.32
iter:  11 22:21:25  -184.561361c -5.56  -3.41
iter:  12 22:24:07  -184.560109c -5.63  -3.40
iter:  13 22:26:49  -184.559582c -5.44  -3.50
iter:  14 22:29:29  -184.558713c -5.62  -3.61
iter:  15 22:32:10  -184.558641c -6.24  -3.66
iter:  16 22:34:52  -184.558512c -6.25  -3.73
iter:  17 22:37:10  -184.558491c -5.98  -3.79
iter:  18 22:39:23  -184.558392c -6.05  -3.83
iter:  19 22:41:35  -184.557983c -6.37  -3.83
iter:  20 22:43:48  -184.557934c -6.74  -4.11c
iter:  21 22:45:59  -184.557998c -6.69  -4.15c
iter:  22 22:49:04  -184.557953c -6.91  -4.25c
iter:  23 22:52:19  -184.557989c -6.92  -4.38c
iter:  24 22:55:33  -184.557979c -7.45c -4.43c

Converged after 24 iterations.

Dipole moment: (-28.098175, 2.509252, -0.003236) |e|*Ang

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

Kinetic:       -321.499093
Potential:      +48.127997
External:        +0.000000
XC:             +95.152557
Entropy (-ST):   -3.529873
Local:           -4.574504
--------------------------
Free energy:   -186.322915
Extrapolated:  -184.557979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45964    1.46207
  0   478     -0.44313    1.39473
  0   479     -0.43062    1.34067
  0   480     -0.41184    1.25516

  1   477     -0.40552    1.22539
  1   478     -0.38263    1.11442
  1   479     -0.36726    1.03804
  1   480     -0.35990    1.00127


Fermi level: -0.35965

No gap

Forces in eV/Ang:
  0 Pd    0.01556    0.00219   -0.04036
  1 Pd   -0.01665    0.02907   -0.03488
  2 Pd   -0.01960   -0.02129   -0.06154
  3 Pd    0.01593    0.05496   -0.03185
  4 Au    0.00988   -0.00786   -0.09172
  5 Pd    0.02232   -0.01132    0.03994
  6 Pd    0.06351    0.03184    0.00208
  7 Pd   -0.02097   -0.07639    0.02022
  8 Pd    0.04251   -0.09530    0.00917
  9 Pd    0.03981   -0.01671   -0.04053
 10 Au   -0.04954   -0.04304    0.00855
 11 Pd   -0.03231   -0.00431   -0.02966
 12 Pd    0.01816   -0.00126    0.05649
 13 Pd   -0.00510   -0.00070    0.08075
 14 Pd   -0.01186   -0.04740    0.04849
 15 Pd    0.01650   -0.00308    0.05409
 16 Pd    0.00896   -0.01146   -0.03588
 17 Pd    0.01089   -0.02259   -0.08145
 18 Pd   -0.02753   -0.00112   -0.01854
 19 Pd   -0.01592    0.02027   -0.06283
 20 Au   -0.04755   -0.00026   -0.00232
 21 Pd   -0.03762    0.04185   -0.01298
 22 Au    0.03817   -0.01315   -0.03309
 23 Au    0.04523   -0.00088   -0.04235
 24 Pd    0.00256    0.02688   -0.04782
 25 Au    0.03424    0.02683    0.09319
 26 Pd    0.05072    0.10457    0.04305
 27 Au   -0.08373   -0.01599    0.10627
 28 Pd   -0.01939    0.00907    0.07619
 29 Au    0.00266    0.00240    0.11840
 30 Pd    0.01130    0.00190    0.00892
 31 Pd    0.00665    0.01761    0.01479
 32 Pd   -0.01043   -0.00542   -0.00942
 33 Au    0.00936    0.01393   -0.10557
 34 Pd    0.01442    0.01793   -0.01995
 35 Au   -0.01294    0.02466   -0.09928
 36 Pd   -0.04260   -0.02822   -0.07148
 37 Pd    0.02486    0.01080   -0.04323
 38 Pd   -0.01859   -0.02258   -0.14197
 39 Pd   -0.02322    0.03986   -0.04381
 40 Pd    0.01089   -0.05944    0.01891
 41 Pd    0.01550    0.00976    0.00009
 42 Pd   -0.00501   -0.09108    0.07621
 43 Pd   -0.02081   -0.00096   -0.01686
 44 Pd   -0.02551    0.00047    0.06343
 45 Pd   -0.02180   -0.01116    0.01893
 46 Pd   -0.00246   -0.00574    0.01979
 47 Pd    0.01562   -0.01746    0.01205
 48 Pd    0.01430   -0.03959    0.00754
 49 Pd    0.03000   -0.01002   -0.07098
 50 Pd    0.00649   -0.00144   -0.01589
 51 Pd   -0.00652   -0.02794   -0.06007
 52 Pd    0.01415   -0.00991    0.03603
 53 Pd    0.00156    0.03420   -0.00911
 54 Au   -0.00192   -0.00079   -0.02488
 55 Pd   -0.00241    0.03953   -0.00274
 56 Pd   -0.06059    0.04177    0.06290
 57 Pd    0.02231    0.01521   -0.00250
 58 Pd    0.00210    0.04363   -0.04399
 59 Au    0.01100    0.03879    0.07760
 60 Au   -0.01362    0.00700    0.13990
 61 Pd    0.00687    0.00228    0.02346
 62 Pd    0.02195    0.02578    0.03534
 63 Pd   -0.02571   -0.01170    0.02500

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716065    0.003789    9.976894    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.139259    2.470096   10.004749    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.531899    0.017597    9.967084    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.922904    2.464346    9.976302    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.380462    3.276640   12.298058    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.940763    0.841230   12.289881    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.506503    3.275283   12.329108    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.112417    0.859759   12.307283    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.521685    1.682938   14.627610    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.935148    4.108098   14.666644    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.391173    1.655921   14.661806    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.811534    4.107600   14.652151    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.211542    4.888139   16.951833    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.814115    2.467891   16.970101    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.375274    4.900463   16.949497    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.944158    2.465229   16.971697    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.520657    4.905406    9.986852    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.938304    7.373345    9.944149    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375912    4.943830    9.964494    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794243    7.352633    9.939832    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.221539    8.176520   12.266006    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.816091    5.715640   12.316475    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.364782    8.200733   12.275047    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.929070    5.731340   12.309717    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.379070    6.514622   14.654480    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.794494    9.022640   14.672065    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.227140    6.505470   14.640159    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.648425    9.003998   14.672750    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.403433    0.011086   17.007188    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.637472    7.346573   17.081751    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.552517    0.039688   17.002051    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.790131    7.339834   16.977557    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.365443   -0.005227    9.983454    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.791271    2.451677    9.873990    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871056   -0.035435    9.996653    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.311065    2.468315    9.908784    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.707547    3.287768   12.324229    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.279633    0.854627   12.312463    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.243805    3.283083   12.333748    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.825047    0.819749   12.313975    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.228037    1.664920   14.630336    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.644252    4.097498   14.632541    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696866    1.681959   14.625332    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116370    4.098852   14.628605    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.526870    4.912532   16.942431    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.128140    2.482087   16.940220    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.712412    4.884240   16.930699    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273442    2.480163   16.931529    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.220412    4.942093   10.006821    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.645941    7.346248    9.952975    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.718036    4.931020   10.016061    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.133778    7.352450    9.970182    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.526164    8.188842   12.298153    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.109300    5.705629   12.321257    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.079703    8.175271   12.291071    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.647968    5.696434   12.327908    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.065933    6.509706   14.640428    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.479438    8.993524   14.654288    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.514299    6.527591   14.642174    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.926614    9.011945   14.661232    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.691599    0.025784   17.110425    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.945556    7.338167   16.964020    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.837231    0.015722   16.979175    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.133831    7.369559   16.947459    ( 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 23:00:03  -185.763488  -2.42
iter:   2 23:03:12  -185.243237  -2.49  -2.26
iter:   3 23:06:20  -185.841970  -3.06  -2.48
iter:   4 23:09:24  -184.618064  -3.55  -2.26
iter:   5 23:12:36  -184.601680  -4.42  -2.96
iter:   6 23:15:47  -184.593278c -4.39  -3.11
iter:   7 23:18:43  -184.589953c -4.89  -3.24
iter:   8 23:21:21  -184.588490c -4.99  -3.37
iter:   9 23:23:57  -184.588722c -5.57  -3.49
iter:  10 23:26:33  -184.590851c -5.48  -3.52
iter:  11 23:29:08  -184.588557c -5.56  -3.44
iter:  12 23:31:46  -184.587770c -5.70  -3.62
iter:  13 23:34:22  -184.587565c -6.11  -3.87
iter:  14 23:36:59  -184.587378c -6.47  -3.90
iter:  15 23:39:34  -184.587340c -6.67  -4.00
iter:  16 23:42:10  -184.587256c -6.58  -4.04c
iter:  17 23:44:47  -184.587159c -6.67  -3.99
iter:  18 23:47:23  -184.586987c -6.76  -4.11c
iter:  19 23:49:59  -184.586953c -7.17  -4.27c
iter:  20 23:52:36  -184.586937c -7.20  -4.33c
iter:  21 23:55:14  -184.586937c -7.23  -4.39c
iter:  22 23:57:51  -184.586932c -7.35  -4.46c
iter:  23 00:00:28  -184.586944c -7.60c -4.41c

Converged after 23 iterations.

Dipole moment: (-28.288475, 1.781764, -0.005341) |e|*Ang

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

Kinetic:       -329.184721
Potential:      +54.534833
External:        +0.000000
XC:             +96.411925
Entropy (-ST):   -3.525444
Local:           -4.586258
--------------------------
Free energy:   -186.349665
Extrapolated:  -184.586944

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46419    1.46596
  0   478     -0.44481    1.38676
  0   479     -0.43405    1.34009
  0   480     -0.41530    1.25471

  1   477     -0.40917    1.22583
  1   478     -0.38585    1.11268
  1   479     -0.37049    1.03636
  1   480     -0.36252    0.99653


Fermi level: -0.36321

No gap

Forces in eV/Ang:
  0 Pd   -0.00672   -0.00070   -0.02641
  1 Pd   -0.01470   -0.01039   -0.01191
  2 Pd    0.00565   -0.01650   -0.00548
  3 Pd    0.03154    0.00289   -0.01475
  4 Au    0.02437   -0.01774   -0.04448
  5 Pd   -0.00295   -0.03589    0.00888
  6 Pd    0.02944   -0.03419   -0.00824
  7 Pd    0.03064   -0.03401    0.00814
  8 Pd    0.01879   -0.06371    0.01903
  9 Pd    0.03368   -0.00961   -0.02602
 10 Au   -0.00459   -0.05474    0.01639
 11 Pd    0.01606    0.01011   -0.04173
 12 Pd    0.00025    0.02776    0.02488
 13 Pd   -0.02294   -0.01759    0.03586
 14 Pd   -0.00727    0.00001    0.01365
 15 Pd    0.01387   -0.00786    0.02997
 16 Pd    0.02476    0.01005   -0.03177
 17 Pd    0.02584   -0.00071   -0.01818
 18 Pd   -0.00210   -0.01282   -0.02997
 19 Pd    0.00427    0.02354   -0.01258
 20 Au   -0.01725    0.00854   -0.02487
 21 Pd    0.01366    0.03720   -0.00861
 22 Au   -0.01293    0.00374   -0.02675
 23 Au    0.03676    0.02399   -0.04781
 24 Pd    0.02529    0.02833    0.00270
 25 Au    0.00145   -0.00415    0.06552
 26 Pd   -0.03237    0.04563    0.04969
 27 Au   -0.00311    0.00770    0.06259
 28 Pd   -0.02529    0.00001    0.02906
 29 Au   -0.00725    0.02187    0.06472
 30 Pd   -0.01201   -0.01999    0.03278
 31 Pd    0.00120    0.01780    0.00718
 32 Pd    0.00028    0.01242    0.00388
 33 Au   -0.01108   -0.00415   -0.05123
 34 Pd    0.00294    0.02537   -0.00454
 35 Au   -0.01424   -0.01638   -0.06674
 36 Pd   -0.00450   -0.05586   -0.01958
 37 Pd    0.00538   -0.05831   -0.02293
 38 Pd   -0.03922    0.00832   -0.06904
 39 Pd   -0.02196   -0.01532   -0.03538
 40 Pd   -0.03690   -0.03530   -0.01460
 41 Pd   -0.05301   -0.02424   -0.05016
 42 Pd    0.02037   -0.05843    0.03246
 43 Pd   -0.00035   -0.03618   -0.02407
 44 Pd    0.00230    0.00640    0.02653
 45 Pd   -0.00280   -0.03980    0.02333
 46 Pd   -0.01156    0.02342    0.05323
 47 Pd    0.01025   -0.02615    0.04471
 48 Pd   -0.00919   -0.01287   -0.01093
 49 Pd   -0.00940    0.01851   -0.01799
 50 Pd   -0.00940   -0.00793   -0.04654
 51 Pd   -0.00233    0.01586   -0.01500
 52 Pd    0.02579    0.04134    0.01545
 53 Pd    0.00958    0.05424   -0.00376
 54 Au    0.00154    0.03575    0.00316
 55 Pd   -0.05392    0.05263   -0.00368
 56 Pd   -0.02144    0.08005    0.04481
 57 Pd    0.00491    0.04166   -0.00525
 58 Pd    0.02072    0.04736   -0.00788
 59 Au   -0.00424    0.01487    0.00854
 60 Au    0.01932   -0.02758    0.06871
 61 Pd    0.01244    0.00490    0.01260
 62 Pd    0.01360   -0.00547    0.02983
 63 Pd   -0.01598    0.00755    0.02335

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717522    0.005170    9.967937    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.138184    2.471762   10.001894    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530614    0.016412    9.958832    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.924084    2.468768    9.969744    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.385954    3.273485   12.285055    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.940370    0.836426   12.291132    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.510508    3.273647   12.329424    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.113827    0.854079   12.308733    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.524946    1.675382   14.630423    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.938870    4.106737   14.664377    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.390275    1.649518   14.666364    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.812974    4.107480   14.647325    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212417    4.888648   16.958288    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.813010    2.467015   16.980965    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.373566    4.895650   16.954301    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.945076    2.465010   16.981045    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.522281    4.905154    9.979622    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.939289    7.371863    9.930352    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.374307    4.945311    9.955807    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793647    7.353939    9.926150    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.220349    8.177552   12.259975    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.816196    5.720295   12.313867    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.363270    8.201962   12.270266    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.933443    5.734497   12.300630    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.381718    6.518803   14.652934    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.791084    9.023777   14.688444    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.228789    6.513964   14.650695    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.647448    9.000220   14.688350    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.402144    0.012256   17.022316    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.637079    7.346841   17.110354    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553023    0.041751   17.014401    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.790155    7.339915   16.982709    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.363578   -0.004065    9.981405    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.790565    2.451538    9.848853    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.873092   -0.034661    9.994720    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.310748    2.468782    9.885600    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.704579    3.280442   12.316797    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281793    0.852151   12.305299    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.239981    3.281950   12.316567    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.823473    0.822350   12.305928    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224199    1.662152   14.629604    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.639413    4.094842   14.627002    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698311    1.671888   14.634449    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115329    4.094708   14.624630    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.524127    4.912879   16.947854    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.127436    2.478957   16.942838    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.711659    4.883586   16.935975    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.274477    2.478153   16.935350    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.220348    4.940547   10.006671    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.647933    7.345191    9.941420    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.718824    4.931433   10.011537    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.135345    7.350500    9.960830    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.530706    8.192279   12.298870    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.109684    5.710603   12.320240    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.077958    8.178633   12.290275    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.643638    5.702642   12.328245    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.059745    6.519538   14.651095    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.477620    8.997769   14.656295    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.514905    6.532298   14.639596    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.931298    9.014963   14.670540    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.691468    0.024714   17.142961    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.946410    7.335906   16.968088    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.837410    0.018438   16.989365    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.131295    7.369878   16.951522    ( 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 00:04:17  -185.918731  -2.50
iter:   2 00:06:56  -188.362136  -2.32  -2.24
iter:   3 00:09:37  -185.902046  -2.64  -2.09
iter:   4 00:12:18  -184.641671  -3.52  -2.28
iter:   5 00:14:58  -184.615883  -4.35  -2.95
iter:   6 00:17:37  -184.610492c -4.49  -3.10
iter:   7 00:20:17  -184.604458c -4.73  -3.16
iter:   8 00:22:58  -184.601930c -4.79  -3.34
iter:   9 00:25:37  -184.601727c -5.60  -3.50
iter:  10 00:28:16  -184.601136c -5.80  -3.54
iter:  11 00:30:57  -184.602450c -5.53  -3.65
iter:  12 00:33:23  -184.601265c -5.79  -3.61
iter:  13 00:35:37  -184.600756c -6.10  -3.75
iter:  14 00:37:52  -184.600428c -6.52  -3.91
iter:  15 00:40:08  -184.600469c -6.64  -4.00
iter:  16 00:42:24  -184.600128c -6.63  -4.01c
iter:  17 00:44:48  -184.600071c -6.64  -4.11c
iter:  18 00:47:58  -184.600020c -6.88  -4.14c
iter:  19 00:51:08  -184.599954c -7.02  -4.17c
iter:  20 00:54:17  -184.600007c -6.81  -4.34c
iter:  21 00:57:27  -184.600035c -7.21  -4.55c
iter:  22 01:00:39  -184.600000c -7.82c -4.63c

Converged after 22 iterations.

Dipole moment: (-27.622993, 1.278728, -0.005926) |e|*Ang

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

Kinetic:       -335.682700
Potential:      +59.875070
External:        +0.000000
XC:             +97.575438
Entropy (-ST):   -3.521271
Local:           -4.607173
--------------------------
Free energy:   -186.360636
Extrapolated:  -184.600000

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46822    1.46670
  0   478     -0.44659    1.37798
  0   479     -0.43809    1.34099
  0   480     -0.41894    1.25380

  1   477     -0.41380    1.22959
  1   478     -0.38969    1.11275
  1   479     -0.37454    1.03744
  1   480     -0.36596    0.99459


Fermi level: -0.36705

No gap

Forces in eV/Ang:
  0 Pd   -0.00953   -0.00466   -0.00596
  1 Pd   -0.00223   -0.02630    0.00932
  2 Pd    0.01830    0.00019    0.01963
  3 Pd    0.01807   -0.03351    0.00462
  4 Au   -0.00358   -0.00860    0.01139
  5 Pd   -0.00251   -0.01174   -0.00130
  6 Pd    0.01154   -0.03097   -0.02175
  7 Pd    0.03402   -0.01002    0.00402
  8 Pd    0.01039   -0.02341    0.02204
  9 Pd    0.02326    0.00032   -0.02451
 10 Au    0.00298    0.00478   -0.00212
 11 Pd    0.01152    0.00762   -0.02088
 12 Pd   -0.00796    0.01726   -0.01735
 13 Pd   -0.01834   -0.00704   -0.02151
 14 Pd    0.00328    0.02681   -0.02881
 15 Pd    0.00496   -0.00138   -0.00982
 16 Pd    0.01329    0.01239   -0.00489
 17 Pd    0.02423    0.01961    0.02044
 18 Pd    0.02004   -0.01716   -0.02514
 19 Pd    0.00957    0.02080    0.02967
 20 Au   -0.02266    0.01197    0.01201
 21 Pd    0.01866    0.02640   -0.00338
 22 Au    0.01454    0.01121   -0.01972
 23 Au    0.01068   -0.00928   -0.01068
 24 Pd    0.01087   -0.00503    0.01504
 25 Au    0.02682   -0.01378   -0.00213
 26 Pd   -0.05219   -0.00109    0.01866
 27 Au   -0.01587    0.01852    0.02011
 28 Pd   -0.01572   -0.00662    0.00018
 29 Au   -0.01056    0.02240    0.01966
 30 Pd   -0.01751   -0.03101    0.03354
 31 Pd   -0.00617    0.00412    0.02490
 32 Pd    0.00658    0.01006    0.00129
 33 Au   -0.01018   -0.00881   -0.01318
 34 Pd   -0.00861    0.01866   -0.01030
 35 Au   -0.01131   -0.02369   -0.01518
 36 Pd    0.00130   -0.02058    0.01177
 37 Pd   -0.00798   -0.03275    0.00753
 38 Pd   -0.00626   -0.00048   -0.01713
 39 Pd   -0.01265   -0.02969   -0.01529
 40 Pd   -0.01832   -0.01268   -0.03170
 41 Pd   -0.02745   -0.02201   -0.04199
 42 Pd    0.00118    0.00100   -0.01462
 43 Pd   -0.01476   -0.00708   -0.00531
 44 Pd    0.01248   -0.00032   -0.02998
 45 Pd    0.00658   -0.02318    0.01060
 46 Pd   -0.01464    0.01983    0.00986
 47 Pd   -0.00103   -0.01429    0.01831
 48 Pd   -0.01358    0.00532   -0.02902
 49 Pd   -0.01726    0.02869    0.02590
 50 Pd   -0.01522   -0.00908   -0.02050
 51 Pd   -0.00699    0.03907    0.03743
 52 Pd   -0.01017    0.04101   -0.00309
 53 Pd   -0.00764    0.02416    0.00259
 54 Au    0.02173    0.01476    0.00136
 55 Pd   -0.01863    0.01758    0.00444
 56 Pd    0.01671    0.00655    0.00595
 57 Pd    0.03661    0.03080    0.00094
 58 Pd    0.01857    0.01242    0.00737
 59 Au   -0.04231    0.01008   -0.00683
 60 Au    0.01417   -0.03556    0.01157
 61 Pd    0.00658    0.00770   -0.00174
 62 Pd    0.01186   -0.02682   -0.00412
 63 Pd    0.00233    0.01488    0.01041

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716774    0.005012    9.966042    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.137685    2.469359   10.002389    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532273    0.016227    9.959562    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.926224    2.466072    9.969358    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.386367    3.272164   12.284412    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.940443    0.834317   12.291639    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.512696    3.270814   12.327112    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117248    0.851544   12.309535    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526809    1.671713   14.633204    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.941935    4.106404   14.661148    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.390261    1.649513   14.666307    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.813865    4.107672   14.644534    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.211843    4.890440   16.957405    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810984    2.466292   16.980130    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.373712    4.897559   16.952098    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.945760    2.464862   16.981237    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.523875    4.906359    9.978294    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.941866    7.373597    9.930477    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376170    4.943606    9.952260    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794455    7.356273    9.927195    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.218021    8.179256   12.261463    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.817438    5.723746   12.313015    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.365015    8.203247   12.268594    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.935370    5.733747   12.298486    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.382857    6.519486   14.653630    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.792871    9.022394   14.689981    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224218    6.515874   14.654108    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.645367    9.001026   14.692119    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.400265    0.011604   17.024493    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.635940    7.349276   17.115748    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.551319    0.038682   17.019537    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.789578    7.340552   16.986090    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.364026   -0.002870    9.981215    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.789686    2.450770    9.844639    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.872496   -0.032394    9.993279    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.309242    2.466542    9.881411    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.703933    3.277540   12.316428    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281444    0.848808   12.304869    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.238732    3.281180   12.311584    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.821675    0.820288   12.303102    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.221862    1.660557   14.626423    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.636339    4.092334   14.622358    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698372    1.669955   14.634623    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113574    4.093749   14.623766    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.524947    4.912798   16.945433    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.127911    2.476178   16.944250    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.709964    4.885545   16.937390    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.274557    2.476311   16.937513    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.218973    4.940505   10.003626    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.646592    7.348051    9.942584    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.717312    4.930435   10.009058    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.134847    7.354198    9.963391    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.530456    8.196565   12.298618    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.108939    5.713620   12.320247    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.079091    8.180514   12.290760    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641668    5.705580   12.328691    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060181    6.521641   14.653263    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.480645    9.001463   14.656691    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.517061    6.534081   14.639765    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.928997    9.016378   14.671521    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.692644    0.020752   17.147807    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.947287    7.336707   16.968359    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.838930    0.016079   16.990308    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.131040    7.371448   16.953168    ( 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 01:05:19  -184.782422  -3.35
iter:   2 01:08:30  -185.061786  -3.21  -2.70
iter:   3 01:11:38  -184.921370c -3.50  -2.51
iter:   4 01:14:47  -184.607181c -4.18  -2.55
iter:   5 01:17:58  -184.606189c -5.24  -3.46
iter:   6 01:21:07  -184.605219c -5.56  -3.56
iter:   7 01:23:58  -184.604804c -5.72  -3.66
iter:   8 01:26:41  -184.604512c -5.65  -3.79
iter:   9 01:29:24  -184.604306c -6.48  -3.98
iter:  10 01:32:04  -184.604578c -6.49  -4.01c
iter:  11 01:34:46  -184.604369c -6.63  -3.95
iter:  12 01:37:29  -184.604252c -6.75  -4.15c
iter:  13 01:40:09  -184.604233c -6.98  -4.28c
iter:  14 01:42:51  -184.604241c -7.24  -4.31c
iter:  15 01:45:34  -184.604191c -7.49c -4.37c

Converged after 15 iterations.

Dipole moment: (-27.496686, 1.575788, -0.006372) |e|*Ang

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

Kinetic:       -337.143217
Potential:      +61.101430
External:        +0.000000
XC:             +97.783968
Entropy (-ST):   -3.520680
Local:           -4.586033
--------------------------
Free energy:   -186.364531
Extrapolated:  -184.604191

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46972    1.46643
  0   478     -0.44825    1.37838
  0   479     -0.43993    1.34218
  0   480     -0.42046    1.25355

  1   477     -0.41583    1.23178
  1   478     -0.39180    1.11540
  1   479     -0.37651    1.03943
  1   480     -0.36810    0.99743


Fermi level: -0.36862

No gap

Forces in eV/Ang:
  0 Pd   -0.00316    0.00539   -0.00134
  1 Pd   -0.00586    0.00081    0.01306
  2 Pd    0.00824    0.00170    0.00736
  3 Pd    0.00137   -0.01102    0.00126
  4 Au    0.00555    0.00369    0.00034
  5 Pd    0.00285    0.00297    0.01030
  6 Pd   -0.02187    0.00200   -0.00066
  7 Pd   -0.00019    0.02585    0.01153
  8 Pd   -0.01541    0.02363    0.00912
  9 Pd   -0.02050    0.00225   -0.01114
 10 Au    0.00071    0.00221   -0.00298
 11 Pd    0.01320   -0.00013   -0.00937
 12 Pd    0.00824   -0.00716   -0.02230
 13 Pd    0.00174    0.00146   -0.02669
 14 Pd   -0.00211    0.00634   -0.01744
 15 Pd   -0.00239    0.01188   -0.01243
 16 Pd   -0.01029    0.00781    0.00757
 17 Pd    0.00209    0.00502    0.02050
 18 Pd    0.01037   -0.01058   -0.01128
 19 Pd    0.00854    0.00530    0.01716
 20 Au    0.02042   -0.00394    0.01969
 21 Pd    0.01153   -0.01322   -0.00301
 22 Au   -0.01680    0.00347    0.01207
 23 Au   -0.01402    0.00450    0.00182
 24 Pd   -0.01254    0.00482   -0.00330
 25 Au   -0.01643    0.00358    0.00016
 26 Pd    0.00418   -0.02092   -0.00212
 27 Au    0.02264   -0.00389    0.00159
 28 Pd    0.00384   -0.00048   -0.01433
 29 Au    0.00612   -0.00597    0.00021
 30 Pd   -0.01505   -0.00552    0.01942
 31 Pd   -0.00640   -0.00689    0.02128
 32 Pd    0.00362    0.00095   -0.01472
 33 Au   -0.00338    0.00272   -0.00406
 34 Pd   -0.00193    0.00834   -0.01804
 35 Au    0.00155   -0.00332    0.00479
 36 Pd    0.01043    0.01013    0.00098
 37 Pd    0.00579    0.00426    0.00759
 38 Pd    0.00731    0.00340   -0.00813
 39 Pd   -0.00290    0.00423   -0.00273
 40 Pd    0.00671    0.01735   -0.00882
 41 Pd    0.00396    0.00019   -0.00330
 42 Pd    0.00477    0.01321   -0.00889
 43 Pd   -0.00108   -0.00054   -0.00167
 44 Pd    0.00060   -0.00786   -0.03501
 45 Pd   -0.00685    0.00163   -0.00702
 46 Pd   -0.00958    0.00487   -0.01768
 47 Pd   -0.00056   -0.00497   -0.01127
 48 Pd    0.00385    0.00242   -0.01406
 49 Pd   -0.00446    0.00661    0.03293
 50 Pd   -0.00123   -0.00592    0.00862
 51 Pd   -0.00223    0.00007    0.02507
 52 Pd    0.01028   -0.01078    0.00033
 53 Pd   -0.00062   -0.01980    0.00400
 54 Au   -0.00973   -0.00950    0.02904
 55 Pd    0.00709   -0.00513    0.00528
 56 Pd    0.00645   -0.01234   -0.00690
 57 Pd   -0.01343   -0.00444    0.00623
 58 Pd   -0.00180   -0.01558   -0.00649
 59 Au    0.01104   -0.00110   -0.01407
 60 Au    0.00020   -0.00388   -0.01134
 61 Pd   -0.00537   -0.00393   -0.00050
 62 Pd    0.00552   -0.00010   -0.00287
 63 Pd   -0.00262   -0.00611   -0.00081

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    64.264    64.264   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    308.926   308.926   1.2% |
Hamiltonian:                                34.460     0.161   0.0% |
 Atomic:                                     5.450     3.653   0.0% |
  XC Correction:                             1.797     1.797   0.0% |
 Calculate atomic Hamiltonians:             22.144    22.144   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.087     0.087   0.0% |
 XC 3D grid:                                 6.616     6.616   0.0% |
LCAO initialization:                       265.829     0.385   0.0% |
 LCAO eigensolver:                          11.278     0.006   0.0% |
  Calculate projections:                     0.179     0.179   0.0% |
  DenseAtomicCorrection:                     0.168     0.168   0.0% |
  Distribute overlap matrix:                 0.034     0.034   0.0% |
  Orbital Layouts:                           2.832     2.832   0.0% |
  Potential matrix:                          7.915     7.915   0.0% |
  Sum over cells:                            0.143     0.143   0.0% |
 LCAO to grid:                             251.799   251.799   1.0% |
 Set positions (LCAO WFS):                   2.368     0.518   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.377     1.377   0.0% |
  ST tci:                                    0.386     0.386   0.0% |
  mktci:                                     0.083     0.083   0.0% |
PWDescriptor:                                1.247     1.247   0.0% |
Redistribute:                                0.103     0.103   0.0% |
SCF-cycle:                               25120.174   815.296   3.1% ||
 Davidson:                               21735.294  4299.237  16.6% |------|
  Apply H:                                1830.984  1795.114   6.9% |--|
   HMM T:                                   35.870    35.870   0.1% |
  Subspace diag:                          3374.369     0.053   0.0% |
   calc_h_matrix:                         2329.893   608.402   2.3% ||
    Apply H:                              1721.491  1684.949   6.5% |--|
     HMM T:                                 36.542    36.542   0.1% |
   diagonalize:                             95.045    95.045   0.4% |
   rotate_psi:                             949.378   949.378   3.7% ||
  calc. matrices:                         7644.246  4081.412  15.8% |-----|
   Apply H:                               3562.834  3490.606  13.5% |----|
    HMM T:                                  72.228    72.228   0.3% |
  diagonalize:                            2766.053  2766.053  10.7% |---|
  rotate_psi:                             1820.404  1820.404   7.0% |--|
 Density:                                 1708.676     0.012   0.0% |
  Atomic density matrices:                   4.155     4.155   0.0% |
  Mix:                                     666.463   666.463   2.6% ||
  Multipole moments:                         0.237     0.237   0.0% |
  Pseudo density:                         1037.809  1037.799   4.0% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              778.675     3.806   0.0% |
  Atomic:                                   72.024    27.562   0.1% |
   XC Correction:                           44.462    44.462   0.2% |
  Calculate atomic Hamiltonians:           537.978   537.978   2.1% ||
  Communicate:                               0.329     0.329   0.0% |
  Poisson:                                   2.041     2.041   0.0% |
  XC 3D grid:                              162.497   162.497   0.6% |
 Orthonormalize:                            82.234     0.004   0.0% |
  calc_s_matrix:                            12.521    12.521   0.0% |
  inverse-cholesky:                          3.290     3.290   0.0% |
  projections:                              46.115    46.115   0.2% |
  rotate_psi_s:                             20.304    20.304   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      97.476    97.476   0.4% |
-------------------------------------------------------------------
Total:                                             25892.481 100.0%

Memory usage: 2.08 GiB
Date: Tue Mar 28 01:46:20 2023
