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

User:   lacmarco@node503.cluster
Date:   Mon Mar 27 13:40:29 2023
Arch:   x86_64
Pid:    33929
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -14094373.452967

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 54566, 54666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 54*54*125 grid
  Fine grid: 108*108*250 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.23 MiB
  Calculator: 1152.42 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Au     Pd     Pd               
                 Pd     Au    PAu    APd    Pd     Pd       
                                                            
            Pd     Pd    PPd    APd    Pd     Pd            
       Pd     Pd    PPd    PPd    Au     Pd                 
                          Au     Au     Pd     Pd           
               Pd    PPd    PAu    PAu    Pd                
                                                            
                Pd    APd    APd    PPd    Au               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     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 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    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 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Au     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 Au     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 Au     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 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 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 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 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 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 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:48:37  -238.986930
iter:   2 13:51:31  -221.640127  -1.31  -1.20
iter:   3 13:54:25  -207.776611  -1.37  -1.27
iter:   4 13:57:19  -201.896969  -0.70  -1.36
iter:   5 14:00:15  -198.266284  -1.46  -1.63
iter:   6 14:03:11  -188.738738  -2.04  -1.71
iter:   7 14:06:08  -186.398085  -2.22  -1.85
iter:   8 14:09:05  -185.782194  -2.39  -1.93
iter:   9 14:12:03  -185.457606  -2.53  -2.03
iter:  10 14:15:00  -185.269315  -2.88  -2.11
iter:  11 14:17:56  -185.416990c -3.09  -2.18
iter:  12 14:20:54  -184.836774  -2.94  -2.21
iter:  13 14:23:52  -184.654223  -3.08  -2.35
iter:  14 14:26:49  -184.590938c -3.39  -2.51
iter:  15 14:29:44  -184.574354c -3.90  -2.61
iter:  16 14:32:39  -184.589745c -3.98  -2.66
iter:  17 14:35:34  -184.552578c -4.01  -2.70
iter:  18 14:38:29  -184.522685c -4.26  -2.80
iter:  19 14:41:24  -184.511544c -4.34  -2.94
iter:  20 14:44:21  -184.506361c -4.63  -3.07
iter:  21 14:47:17  -184.506060c -4.76  -3.16
iter:  22 14:50:12  -184.503778c -4.86  -3.21
iter:  23 14:53:10  -184.500879c -5.13  -3.25
iter:  24 14:56:07  -184.499347c -5.47  -3.34
iter:  25 14:59:07  -184.498439c -5.81  -3.40
iter:  26 15:02:08  -184.498505c -5.53  -3.45
iter:  27 15:05:08  -184.498401c -5.63  -3.52
iter:  28 15:08:08  -184.498394c -6.12  -3.58
iter:  29 15:11:05  -184.498368c -6.14  -3.58
iter:  30 15:14:01  -184.498366c -6.38  -3.63
iter:  31 15:17:04  -184.498168c -6.38  -3.70
iter:  32 15:20:03  -184.498319c -6.43  -3.78
iter:  33 15:22:58  -184.498274c -6.48  -3.88
iter:  34 15:25:54  -184.498231c -6.47  -3.92
iter:  35 15:28:53  -184.498135c -6.47  -3.95
iter:  36 15:31:49  -184.498032c -6.65  -4.00c
iter:  37 15:34:46  -184.497872c -6.95  -4.19c
iter:  38 15:37:47  -184.497858c -7.54c -4.28c

Converged after 38 iterations.

Dipole moment: (-29.917702, 1.302544, 0.011854) |e|*Ang

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

Kinetic:       -308.103069
Potential:      +40.203435
External:        +0.000000
XC:             +89.377033
Entropy (-ST):   -3.471044
Local:           -4.239735
--------------------------
Free energy:   -186.233380
Extrapolated:  -184.497858

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43251    1.43431
  0   476     -0.42180    1.38988
  0   477     -0.40286    1.30675
  0   478     -0.38613    1.22918

  1   475     -0.36805    1.14197
  1   476     -0.34267    1.01602
  1   477     -0.32888    0.94710
  1   478     -0.32512    0.92839


Fermi level: -0.33947

No gap

Forces in eV/Ang:
  0 Pd    0.11031    0.22438   -0.06721
  1 Pd   -0.00286    0.02067    0.12760
  2 Pd   -0.06202    0.11975    0.07908
  3 Pd   -0.15769   -0.01469    0.10808
  4 Pd   -0.20591    0.10211   -0.15033
  5 Pd   -0.08203   -0.01495   -0.07537
  6 Pd   -0.03863    0.00856    0.03265
  7 Pd    0.08426    0.26476   -0.08983
  8 Pd   -0.07434    0.11233   -0.08186
  9 Pd   -0.35323   -0.17552   -0.34802
 10 Au   -0.36693   -0.24279   -0.01682
 11 Au    0.26583    0.11020   -0.21307
 12 Pd    0.22766    0.06321    0.08979
 13 Pd    0.05474   -0.10004    0.30700
 14 Au    0.18552   -0.23716    0.86707
 15 Pd   -0.09709   -0.19398    0.09129
 16 Pd   -0.01825   -0.26454    0.05184
 17 Au    0.20020   -0.15237   -0.81835
 18 Pd    0.01018    0.00351    0.06339
 19 Pd    0.08547   -0.02687   -0.08238
 20 Pd    0.16706    0.01662    0.04651
 21 Pd    0.15289   -0.13497   -0.22494
 22 Au    0.27067    0.15643   -0.19243
 23 Pd   -0.06558   -0.48463    0.06739
 24 Au   -0.04582   -0.04011   -0.26775
 25 Au    0.26851    0.29818    0.20937
 26 Pd    0.39673   -0.00488   -0.07252
 27 Pd    0.09771   -0.12930   -0.04222
 28 Pd   -0.03218   -0.09314    0.02258
 29 Pd    0.00112   -0.02114   -0.13009
 30 Pd    0.05737    0.03673    0.01646
 31 Pd    0.28608    0.08084    0.22689
 32 Pd   -0.11145    0.11890    0.02338
 33 Au    0.00553   -0.00922   -0.37627
 34 Pd    0.06383    0.21579   -0.11292
 35 Pd    0.16365   -0.01491    0.09494
 36 Pd    0.01408    0.00003    0.03536
 37 Pd    0.08961    0.30733   -0.09949
 38 Pd    0.23167    0.11826   -0.12223
 39 Pd   -0.08039   -0.05175   -0.08890
 40 Au    0.35857   -0.20136    0.02993
 41 Pd    0.28002    0.14978   -0.04667
 42 Pd    0.06823    0.17515   -0.05108
 43 Pd   -0.10794   -0.06340   -0.20393
 44 Au   -0.30470   -0.20599    0.46919
 45 Pd   -0.05496   -0.08487   -0.07764
 46 Pd   -0.13550   -0.00804   -0.11701
 47 Pd    0.10266    0.04803    0.03853
 48 Pd    0.00748    0.02846    0.07316
 49 Au   -0.18752   -0.00356   -0.43327
 50 Pd    0.00483   -0.23944    0.07612
 51 Au   -0.12423   -0.07615   -0.65657
 52 Au   -0.25335    0.17006    0.42400
 53 Pd   -0.10159   -0.31770    0.25582
 54 Pd   -0.16763    0.09371    0.36604
 55 Pd   -0.01394   -0.13376    0.24431
 56 Pd   -0.04421   -0.00086   -0.07180
 57 Pd   -0.10413   -0.23920    0.11806
 58 Pd   -0.34806   -0.01454   -0.22523
 59 Pd   -0.19641    0.23509    0.10396
 60 Pd    0.01666    0.16677    0.07736
 61 Au   -0.14391    0.42012    0.66810
 62 Pd   -0.04849   -0.00548    0.05549
 63 Pd   -0.21006    0.13539   -0.08988

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.713302    0.022438    9.993279    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120750    2.459439   10.012760    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.533599    0.011975   10.007908    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.942796    2.455903   10.010808    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356739    3.286707   12.301800    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950362    0.817629   12.309295    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535937    3.277352   12.320097    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129462    0.845601   12.307850    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532367    1.649481   14.625479    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.923242    4.078068   14.598863    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.340636    1.613969   14.631983    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.822677    4.106640   14.612358    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.237625    4.921065   16.959476    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801568    2.447368   16.981198    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.395882    4.891028   17.037205    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.948856    2.437974   16.959627    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.537976    4.888290   10.005184    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.978585    7.356879    9.918165    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378348    4.915096   10.006339    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.804640    7.369429    9.991762    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.231565    8.192902   12.321484    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.811383    5.720371   12.294338    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.404396    8.206883   12.297590    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952007    5.685405   12.323572    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.372747    6.548981   14.606890    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.822945    9.040182   14.654602    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.254531    6.552504   14.626413    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.643394    8.997434   14.629443    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.374111   -0.009314   16.952756    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633734    7.370002   16.937489    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.545537    0.003673   16.952144    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.824702    7.380200   16.973186    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.366185    0.011890   10.002338    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796646    2.456450    9.962373    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871126    0.021579    9.988708    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.299873    2.455881   10.009494    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.703679    3.276499   12.320368    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.292468    0.849857   12.306884    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.238026    3.288322   12.304610    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788054    0.813949   12.307943    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.250715    1.618112   14.636658    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.661624    4.110598   14.628998    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.709095    1.655763   14.628558    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.110242    4.089280   14.613272    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.509331    4.894145   16.997417    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.115540    2.448885   16.942733    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.688722    4.913940   16.938797    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.293773    2.462175   16.954350    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215606    4.917590   10.007316    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.614871    7.371760    9.956673    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702755    4.890800   10.007612    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.108613    7.364501    9.934343    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.514466    8.208246   12.359233    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.110878    5.702098   12.342415    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.035624    8.200611   12.353436    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632229    5.720492   12.341263    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.047966    6.552907   14.626485    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.460738    8.986444   14.645471    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.504995    6.551538   14.611142    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.938924    9.033873   14.644061    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.703937    0.016677   16.958234    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.944174    7.414128   17.017308    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859894   -0.000548   16.956047    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.100030    7.385655   16.941510    ( 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 15:42:13  -197.037038  -1.32
iter:   2 15:45:17  -192.733602  -1.55  -1.81
iter:   3 15:48:22  -196.352581  -1.89  -1.91
iter:   4 15:51:27  -186.203206  -2.35  -1.82
iter:   5 15:54:33  -185.385369  -2.95  -2.26
iter:   6 15:57:37  -185.146923  -3.14  -2.42
iter:   7 16:00:42  -184.991070c -3.24  -2.51
iter:   8 16:03:46  -184.935805c -3.82  -2.68
iter:   9 16:06:50  -184.923675c -3.74  -2.81
iter:  10 16:09:55  -184.915313c -4.36  -2.92
iter:  11 16:13:01  -184.906442c -4.65  -3.00
iter:  12 16:16:07  -184.903977c -4.69  -3.10
iter:  13 16:19:12  -184.907111c -4.73  -3.20
iter:  14 16:22:18  -184.902516c -5.02  -3.19
iter:  15 16:25:23  -184.901593c -5.35  -3.33
iter:  16 16:28:28  -184.902172c -5.42  -3.45
iter:  17 16:31:33  -184.900027c -5.49  -3.42
iter:  18 16:34:38  -184.899708c -5.69  -3.61
iter:  19 16:37:43  -184.899505c -5.94  -3.69
iter:  20 16:40:48  -184.899440c -6.10  -3.71
iter:  21 16:43:55  -184.899279c -6.11  -3.77
iter:  22 16:47:01  -184.899455c -6.08  -3.87
iter:  23 16:50:07  -184.899244c -6.25  -3.85
iter:  24 16:53:13  -184.899256c -6.68  -4.02c
iter:  25 16:56:19  -184.899257c -7.01  -4.08c
iter:  26 16:59:26  -184.899350c -6.90  -4.10c
iter:  27 17:02:32  -184.899344c -6.95  -4.11c
iter:  28 17:05:35  -184.899368c -7.13  -4.22c
iter:  29 17:08:47  -184.899405c -7.31  -4.21c
iter:  30 17:11:55  -184.899432c -7.55c -4.29c

Converged after 30 iterations.

Dipole moment: (-35.898085, -1.847003, 0.009547) |e|*Ang

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

Kinetic:       -324.640974
Potential:      +53.886201
External:        +0.000000
XC:             +91.795707
Entropy (-ST):   -3.479142
Local:           -4.200796
--------------------------
Free energy:   -186.639004
Extrapolated:  -184.899432

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44105    1.43576
  0   476     -0.42987    1.38941
  0   477     -0.41260    1.31377
  0   478     -0.38653    1.19195

  1   475     -0.37671    1.14428
  1   476     -0.35024    1.01295
  1   477     -0.34195    0.97149
  1   478     -0.33741    0.94881


Fermi level: -0.34765

No gap

Forces in eV/Ang:
  0 Pd    0.04630    0.08161   -0.07060
  1 Pd    0.00837    0.02909    0.04708
  2 Pd   -0.04829    0.04054    0.03894
  3 Pd   -0.07858   -0.01008    0.04316
  4 Pd    0.04565   -0.09847   -0.07170
  5 Pd   -0.06504    0.01441   -0.02993
  6 Pd   -0.09259   -0.08646   -0.03783
  7 Pd    0.04304    0.10663    0.01195
  8 Pd   -0.06273    0.05513   -0.03611
  9 Pd   -0.05514    0.00580    0.16591
 10 Au    0.10811    0.04075    0.01135
 11 Au   -0.01590   -0.11165    0.09519
 12 Pd    0.08351    0.00146    0.02211
 13 Pd    0.04136   -0.06487    0.01601
 14 Au   -0.01417    0.00271    0.25762
 15 Pd   -0.03974   -0.05711    0.03663
 16 Pd   -0.03387   -0.07483    0.04956
 17 Au   -0.04779   -0.00219   -0.23834
 18 Pd    0.00821   -0.02285   -0.01738
 19 Pd    0.04546    0.02118   -0.08409
 20 Pd    0.08183   -0.01093   -0.01662
 21 Pd    0.06427    0.01117   -0.10783
 22 Au   -0.07346    0.04176   -0.11172
 23 Pd   -0.07151    0.07542   -0.13572
 24 Au   -0.07717    0.02678    0.20573
 25 Au   -0.01597   -0.00327    0.03554
 26 Pd    0.03965    0.04847   -0.01164
 27 Pd    0.00179   -0.03900    0.03956
 28 Pd   -0.02524   -0.03796    0.05302
 29 Pd    0.01963    0.00762   -0.04510
 30 Pd    0.08755    0.03430    0.05687
 31 Pd    0.05347   -0.02256    0.02078
 32 Pd   -0.06637   -0.00694    0.04740
 33 Au   -0.00189    0.03748   -0.18962
 34 Pd    0.06658   -0.03197    0.00524
 35 Pd    0.07784    0.02374   -0.00296
 36 Pd    0.02589   -0.00040    0.00384
 37 Pd    0.06390    0.05482   -0.07146
 38 Pd    0.03331   -0.04173   -0.07546
 39 Pd   -0.05283    0.13777   -0.01380
 40 Au   -0.13524    0.09824    0.01070
 41 Pd    0.10565   -0.01260    0.01509
 42 Pd    0.08702    0.07349   -0.03961
 43 Pd   -0.02034   -0.01968    0.04295
 44 Au   -0.00587    0.01319    0.14896
 45 Pd   -0.03964   -0.05186   -0.06353
 46 Pd   -0.05132    0.01239   -0.07745
 47 Pd    0.03868    0.05037    0.02946
 48 Pd    0.04736   -0.01021    0.00344
 49 Au    0.00172   -0.01771   -0.15818
 50 Pd   -0.01692   -0.07042    0.09706
 51 Au    0.01508   -0.01999   -0.15357
 52 Au    0.08071   -0.08818   -0.29055
 53 Pd   -0.08121    0.00034   -0.09665
 54 Pd   -0.06645   -0.08543   -0.08319
 55 Pd    0.05908    0.03016   -0.04877
 56 Pd    0.02074   -0.03676    0.00275
 57 Pd   -0.10723    0.02620    0.16730
 58 Pd   -0.01993   -0.10856    0.18548
 59 Pd    0.12810   -0.07370    0.07345
 60 Pd    0.01653    0.10252    0.04701
 61 Au    0.01857   -0.05057    0.21770
 62 Pd   -0.09038    0.06758    0.10390
 63 Pd   -0.10079   -0.00323   -0.03134

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.720241    0.035153    9.984326    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121636    2.463015   10.020066    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.527216    0.018425   10.013523    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.931494    2.454542   10.017362    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.358506    3.277378   12.291384    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.941790    0.818994   12.304744    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.524994    3.267854   12.316407    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.135619    0.861755   12.307733    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.524176    1.657437   14.620133    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.911400    4.075884   14.611743    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.346769    1.614596   14.632977    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.825192    4.095974   14.619532    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.250604    4.922247   16.963389    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.807061    2.438524   16.987933    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.397294    4.887506   17.079903    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.942860    2.428480   16.965181    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.533906    4.875684   10.011544    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.976487    7.354178    9.878401    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.379427    4.912605   10.005423    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.811086    7.371357    9.981061    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.243379    8.191952   12.320382    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.821012    5.719439   12.278691    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.400574    8.214060   12.282033    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.942980    5.685996   12.309531    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.363406    6.551319   14.625503    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.825495    9.044627   14.661940    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.265348    6.557828   14.623946    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.645168    8.991002   14.633172    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370778   -0.015048   16.959030    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.635940    7.370511   16.930364    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.556221    0.008088   16.958748    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.835274    7.378990   16.979161    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.356990    0.013033   10.007998    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796525    2.460480    9.935169    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.879576    0.021496    9.987471    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.311188    2.458287   10.010695    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.706793    3.276455   12.321366    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.301036    0.860924   12.297315    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.245474    3.285578   12.294228    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.780870    0.828470   12.304971    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.241424    1.625815   14.638334    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.677916    4.111609   14.629927    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.719894    1.666779   14.623318    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.106235    4.086065   14.614770    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.503762    4.892294   17.021587    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.110235    2.441737   16.934400    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.680817    4.915191   16.928278    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.299740    2.468563   16.958255    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.221005    4.916911   10.008879    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.612038    7.369729    9.932055    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.700946    4.879090   10.019657    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.108290    7.361045    9.906638    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.519376    8.201161   12.333686    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.100188    5.697012   12.335767    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.025514    8.192601   12.350068    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.638589    5.721696   12.339767    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049565    6.548795   14.625634    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.447107    8.985507   14.666022    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.497160    6.539203   14.628183    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950035    9.029450   14.653924    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.706048    0.030794   16.964721    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.943922    7.415267   17.052347    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.849038    0.006896   16.968523    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.085408    7.387478   16.936568    ( 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 17:16:23  -188.405057  -1.99
iter:   2 17:19:31  -189.166215  -2.03  -2.09
iter:   3 17:22:37  -188.899729  -2.32  -2.05
iter:   4 17:25:45  -185.268493  -2.94  -2.05
iter:   5 17:28:54  -185.041388  -3.62  -2.63
iter:   6 17:32:03  -184.997042c -3.83  -2.84
iter:   7 17:35:12  -184.984848c -4.42  -2.95
iter:   8 17:38:21  -184.976212c -4.35  -3.06
iter:   9 17:41:30  -184.975836c -4.57  -3.18
iter:  10 17:44:38  -184.972809c -5.12  -3.24
iter:  11 17:47:45  -184.970927c -5.40  -3.33
iter:  12 17:50:52  -184.970584c -5.58  -3.41
iter:  13 17:53:58  -184.969358c -5.27  -3.51
iter:  14 17:57:05  -184.969727c -5.70  -3.68
iter:  15 18:00:12  -184.969608c -6.08  -3.73
iter:  16 18:03:21  -184.969496c -6.29  -3.72
iter:  17 18:06:30  -184.968996c -6.16  -3.80
iter:  18 18:09:39  -184.969060c -6.19  -3.96
iter:  19 18:12:49  -184.968966c -6.46  -4.07c
iter:  20 18:15:57  -184.968941c -6.81  -4.20c
iter:  21 18:19:04  -184.968982c -6.97  -4.25c
iter:  22 18:22:14  -184.969015c -7.00  -4.22c
iter:  23 18:25:25  -184.968972c -7.04  -4.28c
iter:  24 18:28:35  -184.968963c -7.54c -4.44c

Converged after 24 iterations.

Dipole moment: (-36.774198, -3.501814, 0.009998) |e|*Ang

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

Kinetic:       -330.290943
Potential:      +58.533604
External:        +0.000000
XC:             +92.829991
Entropy (-ST):   -3.480324
Local:           -4.301452
--------------------------
Free energy:   -186.709125
Extrapolated:  -184.968963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44648    1.43698
  0   476     -0.43403    1.38527
  0   477     -0.41702    1.31059
  0   478     -0.38811    1.17483

  1   475     -0.38161    1.14316
  1   476     -0.35671    1.01967
  1   477     -0.34950    0.98361
  1   478     -0.34186    0.94546


Fermi level: -0.35278

No gap

Forces in eV/Ang:
  0 Pd    0.02401    0.00171   -0.07371
  1 Pd   -0.00648    0.01226   -0.06116
  2 Pd   -0.03252   -0.01774   -0.00596
  3 Pd   -0.00783   -0.00578   -0.02586
  4 Pd    0.03535   -0.00649    0.01106
  5 Pd    0.00211   -0.01364    0.06351
  6 Pd    0.01529    0.03687    0.04617
  7 Pd   -0.02282   -0.07969    0.03935
  8 Pd    0.06291   -0.01672    0.01090
  9 Pd    0.06186    0.04670    0.13264
 10 Au   -0.01574    0.04504    0.02343
 11 Au   -0.07518    0.08462    0.06823
 12 Pd   -0.01683   -0.01515   -0.00221
 13 Pd   -0.00295    0.00547    0.02464
 14 Au    0.00405   -0.00361    0.11100
 15 Pd    0.00613    0.00257    0.01986
 16 Pd   -0.02193    0.01038   -0.00909
 17 Au   -0.00640    0.00568   -0.14788
 18 Pd   -0.00302   -0.00147   -0.04507
 19 Pd   -0.01061    0.03530   -0.06752
 20 Pd   -0.04510    0.00046   -0.03674
 21 Pd   -0.04429    0.03675    0.07128
 22 Au   -0.01716   -0.02792   -0.02337
 23 Pd    0.00272    0.09116   -0.01927
 24 Au    0.00206   -0.05570    0.08530
 25 Au   -0.04249   -0.05696   -0.03944
 26 Pd   -0.11222   -0.04231   -0.02239
 27 Pd   -0.02161    0.06670    0.00639
 28 Pd   -0.03465    0.02160    0.08920
 29 Pd   -0.00464    0.00793    0.02698
 30 Pd    0.03641    0.00532    0.04719
 31 Pd   -0.00604   -0.02030    0.00308
 32 Pd   -0.00956   -0.02520    0.03254
 33 Au    0.01202   -0.00853   -0.12676
 34 Pd    0.01746   -0.02318    0.00054
 35 Pd    0.00581    0.01530   -0.06931
 36 Pd   -0.01478    0.01669    0.02191
 37 Pd   -0.00685   -0.05219    0.03941
 38 Pd   -0.02474   -0.01740   -0.01700
 39 Pd    0.01708    0.00356   -0.02426
 40 Au    0.02918   -0.03214   -0.01404
 41 Pd   -0.05956   -0.03681   -0.03124
 42 Pd   -0.06112   -0.03646   -0.02783
 43 Pd    0.05830    0.04709    0.06515
 44 Au    0.01288    0.01353    0.10605
 45 Pd    0.00222    0.00190    0.00303
 46 Pd    0.02463    0.01085    0.01037
 47 Pd   -0.00386    0.01433    0.01323
 48 Pd    0.04357   -0.01622   -0.05091
 49 Au    0.04053   -0.00848   -0.09899
 50 Pd   -0.01374    0.01917    0.00951
 51 Au   -0.00697   -0.01251   -0.08154
 52 Au   -0.01175   -0.02700   -0.05749
 53 Pd    0.01623    0.08780   -0.07355
 54 Pd    0.07483   -0.03245   -0.12370
 55 Pd    0.01215    0.02408   -0.07493
 56 Pd    0.04214   -0.01836   -0.03595
 57 Pd    0.07726    0.01758   -0.07011
 58 Pd    0.03980    0.00055    0.08313
 59 Pd   -0.00287   -0.03874    0.01245
 60 Pd   -0.00739    0.01819    0.03480
 61 Au    0.01005   -0.02846    0.12812
 62 Pd   -0.01099    0.02163    0.06226
 63 Pd   -0.00478   -0.04616    0.05497

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.725764    0.040372    9.972454    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121151    2.465707   10.015732    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.521060    0.018902   10.014959    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.926273    2.453359   10.016870    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.362453    3.273965   12.288706    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.938924    0.817773   12.310455    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.523077    3.269135   12.320774    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.135263    0.858655   12.311986    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.528633    1.658497   14.619358    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.913461    4.079997   14.630235    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.345493    1.619170   14.635999    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.818178    4.102897   14.629091    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.253735    4.921091   16.964753    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808717    2.435897   16.994225    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.398952    4.885013   17.110279    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.941251    2.424934   16.969689    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.529922    4.871770   10.012748    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.975823    7.353376    9.844822    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.379463    4.911632   10.000057    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.812268    7.376044    9.969290    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.242563    8.191761   12.315871    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.819524    5.722945   12.281119    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.398352    8.213716   12.273457    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.940102    5.695060   12.302939    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.360424    6.545359   14.640596    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.822357    9.040516   14.660495    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.257184    6.554557   14.620220    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.643578    8.996267   14.634979    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.365480   -0.014733   16.971681    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.636117    7.371530   16.930716    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.564221    0.010297   16.966530    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.839120    7.376515   16.982353    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.352430    0.010896   10.013772    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.797924    2.460754    9.909890    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.884640    0.019571    9.986693    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.316199    2.460819   10.003283    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.706120    3.278409   12.324413    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.303371    0.859571   12.298454    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.245885    3.283088   12.288362    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.780228    0.833426   12.300797    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.243223    1.623759   14.637341    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.677294    4.108180   14.626366    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.716476    1.666753   14.618130    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111383    4.090322   14.622151    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.502284    4.892487   17.043795    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.108553    2.439300   16.931738    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.680616    4.916847   16.925616    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.301630    2.472523   16.961238    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.227933    4.914887   10.003671    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.615166    7.368053    9.910674    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.698755    4.876602   10.025003    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.106882    7.358147    9.885441    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.518611    8.196324   12.320215    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.098220    5.704474   12.325918    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.030389    8.186525   12.335802    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.642043    5.724411   12.331391    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054884    6.545285   14.620840    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.451365    8.986347   14.664919    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.497949    6.535188   14.642671    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952560    9.024350   14.659013    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.705930    0.038190   16.971240    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.944468    7.413910   17.081472    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.844012    0.011854   16.980149    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.079260    7.383154   16.941088    ( 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 18:33:08  -185.765011  -2.54
iter:   2 18:36:12  -185.276376  -2.71  -2.35
iter:   3 18:39:14  -185.111967  -3.62  -2.67
iter:   4 18:42:16  -185.057250c -4.09  -2.74
iter:   5 18:45:18  -185.015190c -4.55  -2.87
iter:   6 18:48:21  -185.006665c -4.46  -3.17
iter:   7 18:51:26  -185.005737c -5.01  -3.36
iter:   8 18:54:32  -185.004766c -5.23  -3.45
iter:   9 18:57:40  -185.004723c -5.73  -3.53
iter:  10 19:00:47  -185.008430c -5.50  -3.59
iter:  11 19:03:50  -185.005225c -5.54  -3.42
iter:  12 19:06:53  -185.004017c -5.90  -3.68
iter:  13 19:09:54  -185.004134c -6.26  -3.88
iter:  14 19:12:55  -185.004020c -6.59  -3.94
iter:  15 19:15:58  -185.003829c -6.41  -4.02c
iter:  16 19:19:02  -185.003953c -6.49  -4.09c
iter:  17 19:22:06  -185.003758c -6.71  -4.01c
iter:  18 19:25:10  -185.003631c -6.98  -4.25c
iter:  19 19:28:09  -185.003643c -7.35  -4.37c
iter:  20 19:31:09  -185.003632c -7.21  -4.42c
iter:  21 19:34:11  -185.003607c -7.46c -4.52c

Converged after 21 iterations.

Dipole moment: (-38.154762, -4.529170, 0.010893) |e|*Ang

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

Kinetic:       -336.914558
Potential:      +64.028608
External:        +0.000000
XC:             +93.949750
Entropy (-ST):   -3.474064
Local:           -4.330374
--------------------------
Free energy:   -186.740639
Extrapolated:  -185.003607

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45069    1.43687
  0   476     -0.43793    1.38384
  0   477     -0.42129    1.31076
  0   478     -0.39208    1.17355

  1   475     -0.38599    1.14383
  1   476     -0.36107    1.02025
  1   477     -0.35294    0.97963
  1   478     -0.34526    0.94128


Fermi level: -0.35702

No gap

Forces in eV/Ang:
  0 Pd   -0.01229   -0.02277   -0.04172
  1 Pd   -0.00917   -0.00565   -0.03390
  2 Pd    0.00545   -0.02590   -0.01330
  3 Pd    0.02477   -0.00806   -0.01035
  4 Pd    0.01551    0.04650    0.01515
  5 Pd    0.02832   -0.01297    0.04338
  6 Pd    0.04451    0.06622    0.06079
  7 Pd   -0.03704   -0.06361    0.00540
  8 Pd    0.01465   -0.03097    0.03866
  9 Pd    0.05878    0.05013    0.06470
 10 Au    0.03608    0.01543    0.03204
 11 Au   -0.03188    0.00152    0.02772
 12 Pd   -0.03548   -0.01017    0.00079
 13 Pd   -0.01369    0.02370    0.00728
 14 Au    0.00172   -0.00353    0.07339
 15 Pd    0.01843    0.03991    0.03907
 16 Pd    0.00217    0.03653   -0.02510
 17 Au    0.01048    0.00849   -0.07148
 18 Pd    0.00836    0.00890   -0.01867
 19 Pd   -0.01700   -0.00152   -0.03935
 20 Pd   -0.02525   -0.02262   -0.04450
 21 Pd   -0.05846    0.01643    0.03736
 22 Au   -0.03685   -0.05841   -0.01349
 23 Pd    0.04143    0.04639    0.03513
 24 Au   -0.03547    0.00445    0.03510
 25 Au   -0.02828   -0.03200    0.01068
 26 Pd   -0.03510   -0.01468   -0.01765
 27 Pd    0.01545    0.00321   -0.01821
 28 Pd    0.01063    0.02071    0.03788
 29 Pd   -0.01509   -0.00380   -0.00022
 30 Pd   -0.03716   -0.01876    0.00869
 31 Pd   -0.02758   -0.00021    0.00620
 32 Pd    0.01219   -0.00764    0.00677
 33 Au    0.00504   -0.02118   -0.04660
 34 Pd   -0.00103   -0.00599   -0.01102
 35 Pd   -0.02260   -0.01474   -0.04763
 36 Pd    0.00668    0.00322    0.00803
 37 Pd   -0.02130   -0.07112    0.00588
 38 Pd   -0.06195    0.00403   -0.00283
 39 Pd    0.03317   -0.02351   -0.02379
 40 Au   -0.01061   -0.01519    0.00948
 41 Pd   -0.08864   -0.00587   -0.03299
 42 Pd   -0.02571   -0.05203    0.01371
 43 Pd    0.04993    0.03170    0.02953
 44 Au    0.02758    0.00030    0.07967
 45 Pd    0.01977    0.01463    0.01101
 46 Pd    0.02559    0.00105    0.02364
 47 Pd   -0.01894   -0.00331    0.00003
 48 Pd   -0.00806    0.00188   -0.03685
 49 Au    0.00030    0.00730   -0.05070
 50 Pd    0.00089    0.03218   -0.04343
 51 Au    0.01623    0.00380   -0.06899
 52 Au    0.01003   -0.00191    0.01627
 53 Pd    0.06470    0.05323   -0.00682
 54 Pd    0.04140    0.01147   -0.05648
 55 Pd   -0.04251    0.02864   -0.03650
 56 Pd   -0.02316    0.03268   -0.04102
 57 Pd    0.05600    0.01420   -0.06880
 58 Pd    0.06283    0.05217    0.02088
 59 Pd   -0.03786   -0.06098    0.02105
 60 Pd   -0.00722   -0.03353    0.00219
 61 Au    0.00584    0.01009    0.05848
 62 Pd    0.01689   -0.02475    0.01470
 63 Pd    0.03190   -0.00649    0.04728

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.727779    0.041873    9.958540    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119673    2.466795   10.010049    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.517789    0.016414   10.014725    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.925401    2.451242   10.016473    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.367113    3.277760   12.287610    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.940260    0.815477   12.318878    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.526870    3.278124   12.331570    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130567    0.850751   12.314707    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.531073    1.655799   14.624002    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.921144    4.089365   14.651715    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.352192    1.623839   14.642683    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.810519    4.103709   14.639403    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.252347    4.919213   16.966352    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808496    2.436539   16.999622    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.400237    4.882600   17.144918    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.942147    2.427642   16.979170    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.527597    4.873078   10.010700    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.976687    7.353799    9.809747    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.381062    4.912061    9.994493    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.811520    7.378299    9.955404    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.240829    8.187834   12.306508    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.811681    5.726927   12.284635    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.390547    8.205820   12.264023    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.943424    5.706696   12.302450    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.351311    6.544003   14.657141    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.816981    9.034546   14.663206    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.250378    6.551994   14.615212    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.645741    8.997644   14.633716    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.364107   -0.012569   16.984717    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.634282    7.371489   16.929233    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.564207    0.009263   16.972836    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.838745    7.375104   16.986062    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.350306    0.008973   10.018676    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.799314    2.458405    9.885213    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.888611    0.017704    9.984329    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.317328    2.460121    9.992663    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.707605    3.279770   12.327254    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.302925    0.850056   12.297727    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.237801    3.281991   12.282991    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.783631    0.835164   12.294497    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.240110    1.622230   14.638801    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.666495    4.105937   14.619746    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.713316    1.660893   14.616867    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.120739    4.096541   14.630498    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.504844    4.892240   17.071708    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.109780    2.438958   16.930445    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.682847    4.918029   16.925853    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.300768    2.475178   16.963435    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.230910    4.914140    9.995830    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.615976    7.368024    9.887650    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.697524    4.878038   10.023129    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.108816    7.356712    9.858913    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.521059    8.192243   12.310987    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.105295    5.715171   12.318937    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.036877    8.183848   12.319661    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.638207    5.730489   12.321484    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053881    6.548041   14.611991    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.459101    8.988825   14.658094    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.506636    6.538965   14.656306    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950187    9.011290   14.666846    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.705201    0.039253   16.975913    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.945615    7.415103   17.111466    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.842042    0.011767   16.990437    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.078376    7.380610   16.949527    ( 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 19:38:42  -186.067698  -2.41
iter:   2 19:41:44  -185.901862  -2.53  -2.28
iter:   3 19:44:42  -186.043873c -3.03  -2.44
iter:   4 19:47:42  -185.063548  -3.57  -2.30
iter:   5 19:50:43  -185.041130  -4.44  -2.91
iter:   6 19:53:46  -185.031580c -4.34  -3.09
iter:   7 19:56:46  -185.028317c -4.79  -3.24
iter:   8 19:59:47  -185.027484c -5.15  -3.37
iter:   9 20:02:51  -185.026773c -5.63  -3.44
iter:  10 20:05:58  -185.028000c -5.31  -3.50
iter:  11 20:09:04  -185.029269c -5.42  -3.53
iter:  12 20:12:10  -185.026114c -5.83  -3.50
iter:  13 20:15:15  -185.026036c -6.32  -3.82
iter:  14 20:18:23  -185.025754c -6.42  -3.85
iter:  15 20:21:29  -185.025605c -6.30  -3.93
iter:  16 20:24:37  -185.025439c -6.49  -4.01c
iter:  17 20:27:44  -185.025418c -6.64  -4.07c
iter:  18 20:30:52  -185.025316c -6.80  -4.12c
iter:  19 20:33:56  -185.025345c -7.02  -4.19c
iter:  20 20:36:58  -185.025276c -6.89  -4.34c
iter:  21 20:40:03  -185.025315c -7.25  -4.50c
iter:  22 20:43:13  -185.025324c -7.77c -4.56c

Converged after 22 iterations.

Dipole moment: (-37.924200, -5.012740, 0.013459) |e|*Ang

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

Kinetic:       -343.800974
Potential:      +69.676440
External:        +0.000000
XC:             +95.182712
Entropy (-ST):   -3.466255
Local:           -4.350374
--------------------------
Free energy:   -186.758451
Extrapolated:  -185.025324

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45436    1.43413
  0   476     -0.44202    1.38276
  0   477     -0.42673    1.31569
  0   478     -0.39769    1.17968

  1   475     -0.39071    1.14571
  1   476     -0.36457    1.01603
  1   477     -0.35640    0.97519
  1   478     -0.34827    0.93461


Fermi level: -0.36136

No gap

Forces in eV/Ang:
  0 Pd   -0.02444   -0.03548   -0.00235
  1 Pd    0.00717   -0.01119    0.03328
  2 Pd    0.02763   -0.00671   -0.00378
  3 Pd    0.02474    0.00067    0.03180
  4 Pd   -0.01663    0.03362    0.00876
  5 Pd    0.02053    0.01603    0.01501
  6 Pd    0.04413    0.02130    0.02449
  7 Pd   -0.00313   -0.01776   -0.02487
  8 Pd    0.01416   -0.01521    0.03038
  9 Pd    0.02152   -0.00449    0.01245
 10 Au   -0.02004   -0.02431    0.01445
 11 Au   -0.01090    0.01903   -0.00419
 12 Pd   -0.02540    0.00303   -0.00423
 13 Pd   -0.01001    0.01629    0.02103
 14 Au    0.00478    0.01943    0.03240
 15 Pd    0.01582    0.02025    0.03243
 16 Pd    0.03099    0.02724   -0.00847
 17 Au    0.01335    0.00202   -0.00674
 18 Pd    0.00489    0.00674    0.00152
 19 Pd   -0.01782   -0.02574   -0.01349
 20 Pd   -0.01804   -0.00789   -0.02247
 21 Pd   -0.03099   -0.00731    0.00558
 22 Au    0.00719   -0.02747   -0.00638
 23 Pd    0.03679   -0.02135    0.03584
 24 Au    0.02394    0.01157    0.01143
 25 Au    0.00969   -0.01910   -0.01428
 26 Pd   -0.00705    0.00659   -0.00448
 27 Pd    0.02399   -0.01531   -0.02053
 28 Pd    0.02565    0.00343   -0.02900
 29 Pd   -0.00756   -0.00590   -0.02962
 30 Pd   -0.04410   -0.01670   -0.02124
 31 Pd   -0.03160   -0.00201    0.01508
 32 Pd    0.01924    0.00522   -0.02542
 33 Au   -0.00576   -0.01228    0.02491
 34 Pd   -0.01505   -0.00144   -0.03212
 35 Pd   -0.02896   -0.01593    0.00936
 36 Pd    0.00237    0.00707   -0.01310
 37 Pd   -0.02104   -0.01588   -0.00435
 38 Pd   -0.03052    0.00666   -0.01793
 39 Pd    0.01883   -0.01870   -0.01578
 40 Au    0.03465   -0.03095    0.00585
 41 Pd   -0.01490    0.01726   -0.01447
 42 Pd   -0.01579   -0.01527    0.02787
 43 Pd   -0.00982    0.02588    0.00322
 44 Au    0.01683    0.01208    0.03720
 45 Pd    0.01598    0.01746    0.01232
 46 Pd    0.01087   -0.00213   -0.01482
 47 Pd   -0.01305   -0.01586   -0.02398
 48 Pd   -0.04141    0.00778   -0.01039
 49 Au   -0.00783    0.00826   -0.01022
 50 Pd    0.00844    0.02512   -0.03940
 51 Au    0.01806    0.01629   -0.03191
 52 Au   -0.00579    0.01134    0.02301
 53 Pd    0.03644    0.00018    0.03559
 54 Pd    0.00478    0.02695   -0.01189
 55 Pd   -0.03256   -0.00521   -0.02061
 56 Pd   -0.01457    0.02273   -0.01833
 57 Pd   -0.00649   -0.01040   -0.01757
 58 Pd   -0.00857    0.03943   -0.00276
 59 Pd   -0.04594    0.00370    0.01459
 60 Pd   -0.01210   -0.03876   -0.00794
 61 Au    0.00034    0.00729    0.02811
 62 Pd    0.02113   -0.03147   -0.02285
 63 Pd    0.03169    0.01843   -0.00179

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.725815    0.038463    9.954664    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120309    2.466016   10.012766    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.519806    0.015313   10.014464    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.927525    2.450859   10.020227    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.366733    3.281371   12.288093    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942420    0.817023   12.322533    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.532150    3.281731   12.336360    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129547    0.847214   12.312778    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533476    1.653789   14.628192    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.925336    4.090920   14.659678    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.351591    1.622639   14.645806    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.806843    4.106273   14.642214    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.249499    4.919092   16.966200    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.807556    2.438142   17.003294    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.400862    4.884655   17.157224    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.943956    2.430079   16.984991    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.530409    4.876136   10.009674    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.977844    7.354217    9.800112    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.381905    4.912714    9.993086    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.809484    7.376201    9.950164    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.238437    8.186226   12.301795    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.806718    5.727267   12.285936    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.389325    8.201304   12.260685    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.947772    5.707873   12.305231    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.352267    6.544684   14.663939    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.816560    9.030471   14.661564    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.247212    6.552261   14.613574    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.648624    8.996623   14.631509    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.366317   -0.011845   16.984767    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633215    7.370955   16.925479    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.560133    0.007460   16.972316    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.835162    7.374156   16.988550    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.351653    0.008877   10.017165    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.798966    2.456801    9.881431    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.888161    0.016589    9.980215    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.314697    2.458524    9.991258    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.708119    3.281042   12.326404    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.300754    0.846429   12.297057    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.232833    3.281992   12.279219    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786192    0.834423   12.291274    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.242938    1.618766   14.639603    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.663151    4.107026   14.616774    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.710852    1.658289   14.619336    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121558    4.101048   14.633422    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.507474    4.894035   17.082763    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.111587    2.440620   16.931263    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.684417    4.918201   16.923615    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.299318    2.474265   16.961285    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.227355    4.914648    9.992760    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.615789    7.368747    9.880548    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.698027    4.881008   10.019060    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.111348    7.358151    9.849058    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.521342    8.191826   12.308975    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.110252    5.718048   12.320283    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.038895    8.185490   12.313364    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634420    5.731372   12.316042    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052758    6.550602   14.608074    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.459596    8.988483   14.655445    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.507347    6.543326   14.660758    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.945456    9.008611   14.670495    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.703675    0.035816   16.976484    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.946172    7.415170   17.122551    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.843388    0.008849   16.990893    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.081203    7.381754   16.951036    ( 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 20:47:47  -185.301869  -3.09
iter:   2 20:50:53  -185.915807  -3.00  -2.60
iter:   3 20:54:00  -185.342950  -3.29  -2.38
iter:   4 20:57:07  -185.037776  -4.12  -2.57
iter:   5 21:00:15  -185.035069c -4.92  -3.30
iter:   6 21:03:22  -185.032622c -5.18  -3.42
iter:   7 21:06:29  -185.031173c -5.34  -3.54
iter:   8 21:09:37  -185.031264c -5.65  -3.66
iter:   9 21:12:44  -185.031330c -6.18  -3.76
iter:  10 21:15:51  -185.030959c -6.26  -3.72
iter:  11 21:19:00  -185.031113c -6.06  -3.81
iter:  12 21:22:08  -185.030873c -6.45  -3.99
iter:  13 21:25:18  -185.030804c -6.75  -4.10c
iter:  14 21:28:27  -185.030886c -7.02  -4.14c
iter:  15 21:31:37  -185.030994c -6.69  -4.20c
iter:  16 21:34:48  -185.030778c -6.83  -4.02c
iter:  17 21:37:57  -185.030730c -7.08  -4.21c
iter:  18 21:41:06  -185.030675c -7.20  -4.44c
iter:  19 21:44:16  -185.030661c -7.54c -4.54c

Converged after 19 iterations.

Dipole moment: (-37.590228, -4.564397, 0.013508) |e|*Ang

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

Kinetic:       -346.194267
Potential:      +71.677543
External:        +0.000000
XC:             +95.573102
Entropy (-ST):   -3.464555
Local:           -4.354762
--------------------------
Free energy:   -186.762938
Extrapolated:  -185.030661

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45549    1.43231
  0   476     -0.44380    1.38363
  0   477     -0.42933    1.32029
  0   478     -0.40017    1.18401

  1   475     -0.39264    1.14742
  1   476     -0.36579    1.01425
  1   477     -0.35776    0.97409
  1   478     -0.34962    0.93351


Fermi level: -0.36294

No gap

Forces in eV/Ang:
  0 Pd   -0.01339   -0.01702    0.01309
  1 Pd    0.00742   -0.00297    0.04722
  2 Pd    0.02152    0.00531   -0.00089
  3 Pd    0.01137    0.00521    0.02788
  4 Pd   -0.00596    0.00055    0.01995
  5 Pd    0.00602    0.00915   -0.00301
  6 Pd    0.00264   -0.00472    0.01890
  7 Pd    0.00352    0.01598   -0.00277
  8 Pd   -0.02209    0.00032    0.01060
  9 Pd   -0.01742   -0.00695    0.00876
 10 Au    0.00901   -0.00597   -0.00182
 11 Au    0.01815   -0.02771   -0.00971
 12 Pd   -0.00285    0.00432   -0.00538
 13 Pd    0.00117    0.00807    0.00457
 14 Au    0.00321    0.01317    0.01452
 15 Pd    0.00623    0.00426    0.02117
 16 Pd    0.02339    0.01148    0.00995
 17 Au    0.00308   -0.00404    0.01633
 18 Pd   -0.00622   -0.00289    0.00154
 19 Pd   -0.00458   -0.01903   -0.00360
 20 Pd    0.00668    0.00102   -0.01330
 21 Pd    0.00234   -0.01303   -0.00305
 22 Au    0.00076    0.00257    0.00859
 23 Pd    0.00832   -0.02096    0.03792
 24 Au   -0.00543    0.01897    0.00302
 25 Au    0.00910    0.01926   -0.02172
 26 Pd    0.02188    0.00302   -0.00656
 27 Pd   -0.00029   -0.01923   -0.02073
 28 Pd    0.00932   -0.00892   -0.03148
 29 Pd   -0.00004   -0.00369   -0.02642
 30 Pd   -0.02188   -0.01052   -0.02756
 31 Pd   -0.01265    0.00417    0.02212
 32 Pd    0.01047    0.00841   -0.02835
 33 Au   -0.01099   -0.00206    0.03302
 34 Pd   -0.01162   -0.00005   -0.02976
 35 Pd   -0.00815   -0.00438    0.02555
 36 Pd    0.00462    0.00218   -0.00630
 37 Pd    0.00513    0.01047   -0.00545
 38 Pd   -0.00503    0.00336    0.00814
 39 Pd    0.00030   -0.00013    0.00693
 40 Au   -0.01118    0.01871   -0.00999
 41 Pd    0.00312    0.01416   -0.01587
 42 Pd    0.02770    0.00656    0.00130
 43 Pd   -0.01101   -0.00413   -0.00727
 44 Au    0.00150    0.00907    0.00098
 45 Pd    0.00381    0.01361    0.00428
 46 Pd   -0.00043    0.00053   -0.02087
 47 Pd   -0.00172   -0.00664   -0.01735
 48 Pd   -0.02861    0.00301   -0.00149
 49 Au   -0.00195    0.00261    0.01087
 50 Pd    0.01404    0.00999   -0.01380
 51 Au    0.00821    0.00306   -0.00170
 52 Au    0.00072    0.00115    0.01054
 53 Pd    0.00384   -0.02163    0.01743
 54 Pd   -0.01632    0.01063   -0.00532
 55 Pd   -0.00734   -0.01166   -0.00986
 56 Pd   -0.01764    0.00340   -0.01324
 57 Pd   -0.02549   -0.00659   -0.00932
 58 Pd   -0.00267    0.00409   -0.00686
 59 Pd   -0.00619   -0.00215   -0.00591
 60 Pd   -0.00240   -0.01984   -0.01099
 61 Au   -0.00276    0.00081    0.00965
 62 Pd    0.01185   -0.01566   -0.01543
 63 Pd    0.01094    0.01190   -0.01128

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    53.681    53.681   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    311.462   311.462   1.1% |
Hamiltonian:                                31.343     0.133   0.0% |
 Atomic:                                     4.232     2.276   0.0% |
  XC Correction:                             1.956     1.956   0.0% |
 Calculate atomic Hamiltonians:             20.396    20.396   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.086     0.086   0.0% |
 XC 3D grid:                                 6.492     6.492   0.0% |
LCAO initialization:                       279.968     0.410   0.0% |
 LCAO eigensolver:                          11.614     0.004   0.0% |
  Calculate projections:                     0.175     0.175   0.0% |
  DenseAtomicCorrection:                     0.173     0.173   0.0% |
  Distribute overlap matrix:                 0.021     0.021   0.0% |
  Orbital Layouts:                           1.568     1.568   0.0% |
  Potential matrix:                          9.606     9.606   0.0% |
  Sum over cells:                            0.067     0.067   0.0% |
 LCAO to grid:                             264.656   264.656   0.9% |
 Set positions (LCAO WFS):                   3.288     0.847   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.807     1.807   0.0% |
  ST tci:                                    0.517     0.517   0.0% |
  mktci:                                     0.112     0.112   0.0% |
PWDescriptor:                                0.656     0.656   0.0% |
Redistribute:                                0.073     0.073   0.0% |
SCF-cycle:                               28293.781   639.926   2.2% ||
 Davidson:                               25077.468  5618.380  19.3% |-------|
  Apply H:                                1714.531  1687.564   5.8% |-|
   HMM T:                                   26.967    26.967   0.1% |
  Subspace diag:                          3884.065     0.043   0.0% |
   calc_h_matrix:                         2496.425   786.668   2.7% ||
    Apply H:                              1709.757  1682.176   5.8% |-|
     HMM T:                                 27.581    27.581   0.1% |
   diagonalize:                             71.184    71.184   0.2% |
   rotate_psi:                            1316.414  1316.414   4.5% |-|
  calc. matrices:                         8646.536  5137.592  17.7% |------|
   Apply H:                               3508.944  3451.692  11.9% |----|
    HMM T:                                  57.252    57.252   0.2% |
  diagonalize:                            2552.203  2552.203   8.8% |---|
  rotate_psi:                             2661.754  2661.754   9.2% |---|
 Density:                                 1610.059     0.009   0.0% |
  Atomic density matrices:                   3.501     3.501   0.0% |
  Mix:                                     660.460   660.460   2.3% ||
  Multipole moments:                         0.212     0.212   0.0% |
  Pseudo density:                          945.877   945.869   3.3% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              869.528     3.713   0.0% |
  Atomic:                                  105.012    55.135   0.2% |
   XC Correction:                           49.877    49.877   0.2% |
  Calculate atomic Hamiltonians:           589.804   589.804   2.0% ||
  Communicate:                               0.258     0.258   0.0% |
  Poisson:                                   2.166     2.166   0.0% |
  XC 3D grid:                              168.574   168.574   0.6% |
 Orthonormalize:                            96.799     0.003   0.0% |
  calc_s_matrix:                            15.762    15.762   0.1% |
  inverse-cholesky:                          1.489     1.489   0.0% |
  projections:                              53.148    53.148   0.2% |
  rotate_psi_s:                             26.397    26.397   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     106.800   106.800   0.4% |
-------------------------------------------------------------------
Total:                                             29077.765 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 21:45:07 2023
