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

User:   lacmarco@node030.cluster
Date:   Wed Mar 29 06:49:11 2023
Arch:   x86_64
Pid:    111528
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: 254.12 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     Pd     Pd     Pd               
                 Au     Au    PAu    PPd    Pd     Pd       
                                                            
            Pd     Pd    APd    PPd    Pd     Pd            
       Pd     Pd    AAu    APd    Pd     Pd                 
                          Pd     Au     Pd     Pd           
               Pd    PPd    APd    PPd    Pd                
                                                            
                Pd    PPd    PPd    AAu    Pd               
           Au    PAu    APd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       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 Au     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 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 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 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    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 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 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 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 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 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 06:56:44  -238.568522
iter:   2 06:59:00  -221.399704  -1.32  -1.20
iter:   3 07:01:19  -208.291628  -1.33  -1.27
iter:   4 07:03:38  -216.414632  -0.72  -1.35
iter:   5 07:05:59  -195.227428  -1.32  -1.52
iter:   6 07:08:21  -188.320237  -2.04  -1.77
iter:   7 07:10:37  -186.886047  -2.24  -1.83
iter:   8 07:12:41  -186.829707  -2.38  -1.88
iter:   9 07:14:46  -185.261468  -2.35  -1.95
iter:  10 07:16:55  -184.928848  -2.82  -2.08
iter:  11 07:18:55  -184.752792  -2.80  -2.16
iter:  12 07:21:01  -184.636934c -3.33  -2.26
iter:  13 07:23:09  -184.426121c -3.02  -2.32
iter:  14 07:25:13  -184.343034c -3.37  -2.48
iter:  15 07:27:22  -184.280648c -3.42  -2.55
iter:  16 07:29:29  -184.280505c -3.99  -2.69
iter:  17 07:31:34  -184.263509c -4.15  -2.73
iter:  18 07:33:45  -184.249696c -4.24  -2.79
iter:  19 07:35:47  -184.244557c -4.21  -2.89
iter:  20 07:37:46  -184.235130c -4.67  -2.97
iter:  21 07:39:47  -184.235783c -4.88  -3.10
iter:  22 07:41:53  -184.233090c -4.96  -3.15
iter:  23 07:43:54  -184.235756c -5.21  -3.27
iter:  24 07:46:01  -184.231880c -5.31  -3.27
iter:  25 07:48:02  -184.231654c -5.59  -3.49
iter:  26 07:50:07  -184.231257c -5.39  -3.57
iter:  27 07:52:11  -184.231107c -6.01  -3.70
iter:  28 07:54:19  -184.230782c -6.06  -3.77
iter:  29 07:56:29  -184.231050c -6.35  -3.88
iter:  30 07:58:38  -184.230846c -6.41  -3.88
iter:  31 08:00:47  -184.230828c -6.78  -3.98
iter:  32 08:02:56  -184.230824c -6.69  -4.06c
iter:  33 08:05:03  -184.230874c -6.66  -4.13c
iter:  34 08:07:10  -184.230734c -6.71  -4.17c
iter:  35 08:09:14  -184.230798c -7.30  -4.30c
iter:  36 08:11:17  -184.230736c -7.51c -4.38c

Converged after 36 iterations.

Dipole moment: (-30.934137, -2.356693, -0.011194) |e|*Ang

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

Kinetic:       -295.240932
Potential:      +28.612840
External:        +0.000000
XC:             +88.405853
Entropy (-ST):   -3.447466
Local:           -4.284763
--------------------------
Free energy:   -185.954469
Extrapolated:  -184.230736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.42128    1.38093
  0   476     -0.41793    1.36650
  0   477     -0.40643    1.31571
  0   478     -0.37985    1.19160

  1   475     -0.36799    1.13386
  1   476     -0.35286    1.05898
  1   477     -0.33700    0.97971
  1   478     -0.32331    0.91154


Fermi level: -0.34105

No gap

Forces in eV/Ang:
  0 Pd   -0.07013    0.12113   -0.31459
  1 Pd   -0.06971   -0.02682   -0.06333
  2 Pd    0.16784    0.08420   -0.04565
  3 Pd    0.11082   -0.13364    0.06453
  4 Pd    0.02481   -0.22706   -0.08516
  5 Pd    0.18139   -0.02363    0.06640
  6 Pd   -0.01835   -0.23992   -0.12965
  7 Au    0.34598    0.21870    0.00362
  8 Pd    0.08395   -0.19163   -0.06742
  9 Au    0.38272   -0.55015   -0.25596
 10 Pd    0.07947   -0.18447   -0.09319
 11 Pd    0.20513   -0.01197   -0.04715
 12 Pd   -0.00741   -0.00163   -0.07799
 13 Pd    0.07014   -0.12068   -0.09174
 14 Au    0.32428    0.05712    0.64568
 15 Pd    0.08791   -0.20076    0.11582
 16 Au   -0.11638   -0.06945   -0.59626
 17 Pd   -0.15135    0.14646   -0.22274
 18 Pd    0.13503   -0.16860   -0.09935
 19 Au    0.13301   -0.08398   -0.64813
 20 Pd    0.39463   -0.09910    0.25023
 21 Pd    0.23415   -0.12455    0.21851
 22 Au   -0.02425   -0.09193    0.18053
 23 Au    0.14599   -0.04321   -0.16574
 24 Pd    0.37124    0.23630    0.07731
 25 Pd   -0.00248   -0.10486    0.09882
 26 Pd    0.01600   -0.00076   -0.10195
 27 Pd    0.13104   -0.07348   -0.20313
 28 Pd    0.13360    0.00674   -0.12221
 29 Pd    0.01076   -0.00568   -0.08900
 30 Au    0.00824    0.01740    0.39216
 31 Pd    0.00116   -0.01851   -0.07882
 32 Pd    0.00652   -0.00167    0.13214
 33 Pd   -0.08809   -0.03698   -0.03893
 34 Pd   -0.08948   -0.05149   -0.06298
 35 Pd    0.05629    0.05573   -0.16200
 36 Pd    0.07107    0.25464   -0.08204
 37 Au   -0.23451    0.01361   -0.00883
 38 Au   -0.10946    0.20455   -0.01630
 39 Pd   -0.26181   -0.15375    0.06676
 40 Pd   -0.07950   -0.05258    0.24970
 41 Pd   -0.19304    0.02397   -0.06779
 42 Pd   -0.08431   -0.07163    0.24061
 43 Au   -0.39225   -0.38825   -0.43678
 44 Au    0.00176    0.00349    1.05663
 45 Pd   -0.06482   -0.20659    0.11529
 46 Au   -0.32405    0.07160    0.64333
 47 Pd   -0.10597   -0.12536   -0.09770
 48 Pd    0.06635   -0.02841   -0.03509
 49 Pd    0.13975    0.00251    0.10949
 50 Pd   -0.13582   -0.01003    0.08558
 51 Pd   -0.08082    0.15900    0.09207
 52 Pd   -0.38081    0.11329   -0.09154
 53 Pd   -0.39206    0.12327   -0.09450
 54 Pd   -0.00826    0.01972    0.02907
 55 Pd    0.07993    0.15197    0.08879
 56 Pd   -0.30043    0.30341   -0.24451
 57 Pd   -0.11398    0.12721   -0.05779
 58 Au   -0.13066    0.70932   -0.04718
 59 Pd   -0.01375    0.10244    0.28660
 60 Pd   -0.14971    0.00407   -0.13322
 61 Pd    0.07870    0.28485    0.08568
 62 Pd   -0.01442    0.01376   -0.11818
 63 Pd   -0.08324    0.29196    0.07760

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.695259    0.012113    9.968541    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114065    2.454691    9.993667    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.556585    0.008420    9.995435    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969647    2.444008   10.006453    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379810    3.253790   12.308316    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976704    0.816761   12.323472    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537966    3.252504   12.303868    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.155634    0.840995   12.317194    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.548195    1.619085   14.626923    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.996837    4.040605   14.608069    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385276    1.619801   14.624347    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.816607    4.094423   14.628950    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214117    4.914581   16.942699    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.803108    2.445304   16.941324    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.409757    4.920456   17.015066    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.967356    2.437296   16.962080    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.528162    4.907799    9.940374    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.943430    7.386762    9.977726    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.390832    4.897885    9.990065    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.809395    7.363718    9.935187    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.254321    8.181330   12.341856    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.819509    5.721413   12.338683    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.374905    8.182047   12.334885    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.973164    5.729547   12.300258    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.414454    6.576622   14.641396    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795846    8.999878   14.643547    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.216459    6.552916   14.623470    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.646727    9.003016   14.613352    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.390689    0.000674   16.938276    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.634698    7.371548   16.941598    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.540624    0.001740   16.989713    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796210    7.370265   16.942615    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377982   -0.000167   10.013214    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.787284    2.453674    9.996107    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.855795   -0.005149    9.993702    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289136    2.462945    9.983800    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.709379    3.301960   12.308629    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.260056    0.820485   12.315949    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.203912    3.296951   12.315203    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.769913    0.803749   12.323509    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.206908    1.632990   14.658635    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.614318    4.098017   14.626887    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.693841    1.631085   14.657726    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.081811    4.056795   14.589987    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539976    4.915093   17.056161    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.114554    2.436714   16.962027    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.669867    4.921904   17.014831    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.272911    2.444836   16.940728    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.221493    4.911903    9.996491    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.647597    7.372367   10.010949    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.688689    4.913741   10.008558    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.112954    7.388016   10.009207    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.501720    8.202569   12.307678    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.081830    5.746195   12.307382    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051561    8.193212   12.319739    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641616    5.749065   12.325712    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.022344    6.583333   14.609214    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.459753    9.023085   14.627887    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.526734    6.623924   14.628948    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957190    9.020608   14.662325    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.687301    0.000407   16.937175    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966435    7.400602   16.959066    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863301    0.001376   16.938680    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.112712    7.401312   16.958257    ( 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 08:14:17  -196.944606  -1.30
iter:   2 08:16:19  -196.249778  -1.51  -1.81
iter:   3 08:18:23  -195.655713  -1.84  -1.82
iter:   4 08:20:24  -186.580919  -2.29  -1.82
iter:   5 08:22:28  -185.263315  -2.87  -2.17
iter:   6 08:24:31  -184.964016  -3.12  -2.40
iter:   7 08:26:40  -184.740400  -3.14  -2.47
iter:   8 08:28:47  -184.672745c -3.71  -2.67
iter:   9 08:30:54  -184.654024c -3.69  -2.79
iter:  10 08:32:58  -184.644422c -4.33  -2.93
iter:  11 08:35:10  -184.645297c -4.59  -3.00
iter:  12 08:37:16  -184.658795c -4.68  -3.03
iter:  13 08:39:28  -184.632969c -4.51  -2.94
iter:  14 08:41:39  -184.632187c -4.77  -3.24
iter:  15 08:43:49  -184.632203c -5.31  -3.32
iter:  16 08:45:59  -184.631386c -5.43  -3.40
iter:  17 08:48:03  -184.632345c -5.44  -3.46
iter:  18 08:50:17  -184.636951c -5.31  -3.44
iter:  19 08:52:35  -184.630039c -5.49  -3.28
iter:  20 08:54:52  -184.629630c -5.90  -3.65
iter:  21 08:57:09  -184.629759c -5.77  -3.71
iter:  22 08:59:26  -184.629317c -5.86  -3.80
iter:  23 09:01:43  -184.629596c -6.06  -3.91
iter:  24 09:04:02  -184.629756c -6.22  -3.92
iter:  25 09:06:19  -184.629358c -6.64  -3.80
iter:  26 09:08:21  -184.629373c -7.04  -4.07c
iter:  27 09:10:21  -184.629501c -6.81  -4.11c
iter:  28 09:12:22  -184.629479c -6.96  -4.18c
iter:  29 09:14:23  -184.629599c -7.21  -4.26c
iter:  30 09:16:23  -184.629688c -7.00  -4.31c
iter:  31 09:18:24  -184.629643c -7.08  -4.08c
iter:  32 09:20:24  -184.629642c -7.56c -4.35c

Converged after 32 iterations.

Dipole moment: (-29.549515, -3.294322, -0.017690) |e|*Ang

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

Kinetic:       -319.564996
Potential:      +49.914787
External:        +0.000000
XC:             +90.978214
Entropy (-ST):   -3.454494
Local:           -4.230401
--------------------------
Free energy:   -186.356889
Extrapolated:  -184.629642

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43235    1.39294
  0   476     -0.42351    1.35494
  0   477     -0.41341    1.31004
  0   478     -0.38728    1.18766

  1   475     -0.37628    1.13412
  1   476     -0.35777    1.04232
  1   477     -0.34965    1.00177
  1   478     -0.33331    0.92026


Fermi level: -0.34930

No gap

Forces in eV/Ang:
  0 Pd    0.00317    0.01552   -0.05103
  1 Pd   -0.04559   -0.01425   -0.10904
  2 Pd    0.06711   -0.01616    0.00633
  3 Pd    0.03463   -0.05725   -0.00133
  4 Pd    0.05845   -0.10504   -0.12487
  5 Pd    0.09280   -0.05540    0.00793
  6 Pd    0.07694    0.11254   -0.20141
  7 Au   -0.09826   -0.13119   -0.03662
  8 Pd    0.04628   -0.18003    0.12810
  9 Au   -0.08627    0.16792    0.22803
 10 Pd    0.08692   -0.13711    0.00886
 11 Pd    0.00243   -0.00487    0.10748
 12 Pd   -0.00059   -0.00001   -0.04320
 13 Pd   -0.00587   -0.03136   -0.04007
 14 Au   -0.03011   -0.01394    0.24070
 15 Pd    0.05248   -0.00990    0.04282
 16 Au   -0.04024   -0.00840   -0.26700
 17 Pd   -0.03288    0.06132   -0.08590
 18 Pd    0.06592   -0.05296   -0.04732
 19 Au    0.02583    0.02184   -0.19976
 20 Pd    0.01078   -0.00820   -0.03724
 21 Pd    0.06232    0.07993   -0.05871
 22 Au    0.08818    0.09676   -0.17333
 23 Au   -0.11452   -0.06812   -0.06483
 24 Pd   -0.00741   -0.12468    0.13967
 25 Pd    0.10327    0.06388    0.05577
 26 Pd    0.03599    0.00588    0.03408
 27 Pd   -0.02842    0.05204    0.06740
 28 Pd    0.02082   -0.00196   -0.07751
 29 Pd   -0.02214    0.04995   -0.07275
 30 Au    0.02986   -0.05059    0.18348
 31 Pd    0.05550    0.03257    0.01887
 32 Pd    0.00664   -0.01180    0.04840
 33 Pd    0.01351   -0.05923   -0.02824
 34 Pd   -0.05487    0.03066   -0.07001
 35 Pd   -0.00549    0.01568   -0.06265
 36 Pd   -0.14783   -0.03937   -0.17136
 37 Au    0.01471    0.05407   -0.00571
 38 Au    0.03790   -0.09176   -0.08743
 39 Pd   -0.03288    0.01133    0.00326
 40 Pd   -0.04258   -0.01149   -0.02169
 41 Pd   -0.03034    0.04338    0.05156
 42 Pd   -0.07774   -0.11508   -0.01770
 43 Au    0.12609    0.19815    0.25553
 44 Au   -0.00776    0.00750    0.19135
 45 Pd   -0.01236    0.02278    0.03094
 46 Au    0.03409    0.00767    0.18425
 47 Pd   -0.05083   -0.01775   -0.01577
 48 Pd    0.04673   -0.00098   -0.03249
 49 Pd    0.05705    0.00942    0.05471
 50 Pd   -0.07654    0.01269   -0.02638
 51 Pd   -0.05083    0.04446   -0.00813
 52 Pd   -0.08291    0.03386   -0.09647
 53 Pd    0.04364    0.04596   -0.07836
 54 Pd   -0.00339    0.05140   -0.04720
 55 Pd   -0.01718    0.03381   -0.00924
 56 Pd   -0.04163   -0.03244    0.06814
 57 Pd   -0.09085    0.14775   -0.01953
 58 Au    0.00938   -0.28281    0.11756
 59 Pd    0.01329    0.13695    0.00741
 60 Pd   -0.02274   -0.00242    0.01007
 61 Pd    0.02337    0.01780    0.08525
 62 Pd   -0.04015   -0.00536    0.01003
 63 Pd   -0.05464    0.05467    0.03095

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694376    0.015859    9.957674    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108027    2.452715    9.981020    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.566606    0.008171    9.995313    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.975239    2.435624   10.007433    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.386431    3.238724   12.293614    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.989681    0.810484   12.325465    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545794    3.260254   12.280288    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.151237    0.830900   12.313379    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.554554    1.596692   14.639317    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.994347    4.048833   14.627772    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395861    1.602078   14.623667    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.820426    4.093699   14.639512    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213926    4.914551   16.936770    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.803705    2.439887   16.935488    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.412200    4.919972   17.051768    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.974440    2.432762   16.968625    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.521880    4.905703    9.901745    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.937320    7.395799    9.964762    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.400158    4.889348    9.983329    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.814440    7.364572    9.902778    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.262316    8.178741   12.342257    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.830174    5.727714   12.336260    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.383822    8.190696   12.319665    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.963572    5.721583   12.290514    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.420116    6.567523   14.657530    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806739    9.004822   14.651169    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.220548    6.553526   14.625308    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.645993    9.007251   14.616962    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.395214    0.000583   16.927946    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632541    7.376739   16.932348    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.543930   -0.003316   17.015954    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802108    7.373393   16.943245    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378798   -0.001446   10.020634    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.787185    2.446759    9.992440    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.848431   -0.002796    9.985195    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289532    2.465574    9.974352    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.694958    3.302213   12.289058    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.257542    0.826447   12.315191    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.206025    3.290787   12.305661    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.761884    0.802278   12.325014    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.201019    1.630861   14.660675    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.607753    4.103027   14.631169    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.684144    1.617654   14.660031    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.088352    4.071036   14.609461    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539184    4.915948   17.094774    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.112119    2.435539   16.967306    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.667849    4.923960   17.045515    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.265687    2.440779   16.937362    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.227594    4.911307    9.992441    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.656066    7.373408   10.018645    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.678225    4.914911   10.007251    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.106168    7.395485   10.009945    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.486327    8.208123   12.295873    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.079643    5.753203   12.297443    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051058    8.198997   12.315246    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641184    5.755284   12.326276    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.012718    6.585167   14.612184    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.448153    9.040940   14.624815    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.525458    6.606293   14.640578    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958358    9.036890   14.668087    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.682293    0.000222   16.935928    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.970276    7.407433   16.969581    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.858800    0.001048   16.937689    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.105481    7.412171   16.962883    ( 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 09:23:22  -187.700727  -2.00
iter:   2 09:25:23  -185.496639  -2.20  -2.10
iter:   3 09:27:23  -185.395472  -2.97  -2.43
iter:   4 09:29:25  -185.072109c -3.31  -2.36
iter:   5 09:31:25  -184.755948  -3.81  -2.49
iter:   6 09:33:26  -184.725050c -3.93  -2.88
iter:   7 09:35:26  -184.715093c -4.45  -3.02
iter:   8 09:37:27  -184.709668c -4.48  -3.13
iter:   9 09:39:29  -184.709192c -4.92  -3.26
iter:  10 09:41:30  -184.712553c -5.11  -3.32
iter:  11 09:43:30  -184.710429c -5.33  -3.27
iter:  12 09:45:30  -184.707326c -5.53  -3.35
iter:  13 09:47:29  -184.707387c -5.52  -3.50
iter:  14 09:49:21  -184.706960c -5.57  -3.57
iter:  15 09:51:27  -184.706906c -6.15  -3.66
iter:  16 09:53:39  -184.707194c -6.14  -3.72
iter:  17 09:55:49  -184.708308c -5.86  -3.68
iter:  18 09:57:58  -184.706627c -5.87  -3.64
iter:  19 10:00:04  -184.706696c -6.33  -3.98
iter:  20 10:02:15  -184.706539c -6.62  -4.05c
iter:  21 10:04:22  -184.706564c -6.67  -4.15c
iter:  22 10:06:32  -184.706487c -6.93  -4.24c
iter:  23 10:08:38  -184.706556c -7.01  -4.23c
iter:  24 10:10:44  -184.706446c -7.23  -4.25c
iter:  25 10:12:54  -184.706476c -7.52c -4.38c

Converged after 25 iterations.

Dipole moment: (-28.173808, -2.742366, -0.020599) |e|*Ang

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

Kinetic:       -326.577747
Potential:      +55.768734
External:        +0.000000
XC:             +92.138791
Entropy (-ST):   -3.456234
Local:           -4.308136
--------------------------
Free energy:   -186.434593
Extrapolated:  -184.706476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43762    1.39571
  0   476     -0.42916    1.35944
  0   477     -0.41800    1.30993
  0   478     -0.39182    1.18731

  1   475     -0.38093    1.13431
  1   476     -0.36005    1.03070
  1   477     -0.35258    0.99336
  1   478     -0.33742    0.91773


Fermi level: -0.35391

No gap

Forces in eV/Ang:
  0 Pd    0.00308    0.00346   -0.04070
  1 Pd   -0.01075   -0.02602   -0.08432
  2 Pd    0.02189   -0.02485    0.00638
  3 Pd   -0.00174   -0.02733   -0.06008
  4 Pd    0.00816    0.03931    0.05699
  5 Pd   -0.07014   -0.00819    0.03050
  6 Pd   -0.02771    0.03541   -0.01554
  7 Au   -0.00020    0.02629   -0.01645
  8 Pd    0.00830    0.02331    0.03942
  9 Au   -0.03195    0.02622    0.10627
 10 Pd   -0.04238    0.10919    0.00452
 11 Pd   -0.08705   -0.01680    0.02050
 12 Pd    0.00444    0.00622    0.02537
 13 Pd   -0.02391    0.00624    0.01831
 14 Au   -0.04683   -0.01654    0.16263
 15 Pd    0.02764    0.01209    0.03211
 16 Au   -0.00508    0.02390   -0.17533
 17 Pd   -0.00155   -0.00094   -0.03477
 18 Pd    0.02211    0.00624   -0.02299
 19 Au    0.00453    0.01886   -0.09988
 20 Pd   -0.05665    0.01880   -0.06708
 21 Pd   -0.04919    0.06103   -0.07037
 22 Au   -0.01113   -0.06284   -0.06745
 23 Au   -0.00717    0.02869   -0.04185
 24 Pd   -0.06907   -0.04927    0.01043
 25 Pd    0.04335   -0.01038    0.01662
 26 Pd   -0.00907    0.02519    0.01695
 27 Pd   -0.05691    0.00219    0.06749
 28 Pd   -0.02119   -0.00117    0.02405
 29 Pd   -0.00499    0.02101   -0.00813
 30 Au    0.01039   -0.00873    0.15683
 31 Pd    0.03364    0.01629    0.05428
 32 Pd    0.00599   -0.00515   -0.04256
 33 Pd    0.04777   -0.05195   -0.07421
 34 Pd   -0.01275    0.05729   -0.05822
 35 Pd   -0.03230   -0.02574   -0.09776
 36 Pd    0.03162   -0.01899    0.03457
 37 Au   -0.00128   -0.03139   -0.05268
 38 Au   -0.01659   -0.02143   -0.00266
 39 Pd    0.09210    0.03446   -0.03849
 40 Pd   -0.00578    0.04361   -0.08623
 41 Pd    0.08510   -0.00730    0.02229
 42 Pd    0.03889    0.08201   -0.06878
 43 Au    0.03616    0.00710    0.08195
 44 Au   -0.00109    0.01787    0.13571
 45 Pd   -0.00577    0.02459    0.00965
 46 Au    0.03807    0.00043    0.10030
 47 Pd   -0.01539    0.01861    0.01160
 48 Pd    0.01280    0.01286   -0.04456
 49 Pd    0.00351    0.00832   -0.00828
 50 Pd   -0.02246    0.02859   -0.06938
 51 Pd   -0.01680   -0.01079   -0.07545
 52 Pd    0.06736   -0.01615    0.04061
 53 Pd    0.06195   -0.02875   -0.02618
 54 Pd   -0.01249   -0.00820    0.03377
 55 Pd   -0.00630   -0.01888    0.00497
 56 Pd    0.05959   -0.04215    0.07124
 57 Pd    0.05344   -0.10835   -0.03486
 58 Au    0.02278   -0.05527    0.06772
 59 Pd   -0.03396   -0.09408   -0.09865
 60 Pd    0.02150    0.00104    0.07192
 61 Pd   -0.00981   -0.02271    0.05381
 62 Pd   -0.02908   -0.02149    0.05562
 63 Pd   -0.01713   -0.00360    0.00177

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694120    0.018208    9.947287    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.104146    2.448690    9.965724    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.573762    0.005413    9.995848    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.977607    2.428570   10.000767    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390026    3.236860   12.294642    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.986812    0.807020   12.330210    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545296    3.266464   12.268956    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.151027    0.831224   12.309954    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.558318    1.590271   14.648499    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.991149    4.052784   14.647041    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395033    1.607897   14.623565    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.812147    4.091331   14.645788    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214362    4.915290   16.937290    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801318    2.438091   16.935125    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.408803    4.918020   17.088140    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.980847    2.431668   16.975492    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.518398    4.907526    9.863312    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.934184    7.399714    9.954695    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.406939    4.886172    9.977569    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.817459    7.366831    9.875649    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.260117    8.179630   12.335312    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.829207    5.736986   12.327715    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.385726    8.185920   12.306488    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.959705    5.721888   12.281043    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.415426    6.559103   14.665211    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.816110    9.004977   14.656486    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.221055    6.556818   14.627629    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.639350    9.008802   14.625670    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.394910    0.000435   16.926457    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.631166    7.381228   16.927493    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.546474   -0.006210   17.046597    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.808430    7.376475   16.949751    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.379862   -0.002562   10.018815    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792585    2.437673    9.981862    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.843723    0.004842    9.974637    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285991    2.463670    9.958205    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.693672    3.301082   12.285537    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.255440    0.824933   12.308458    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.204338    3.286726   12.301671    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.768949    0.805261   12.321182    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.197757    1.635140   14.652014    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.614810    4.104130   14.635207    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.684861    1.622265   14.653554    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.093549    4.075617   14.624915    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.538761    4.918459   17.130339    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.110223    2.437208   16.970960    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.670341    4.925091   17.072024    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.260641    2.440981   16.937088    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.231734    4.912525    9.985344    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.660281    7.374823   10.021005    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.670969    4.918787    9.998681    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.101222    7.397665   10.001435    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.487100    8.208733   12.295973    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.084687    5.752871   12.290109    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049314    8.200265   12.317785    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.640595    5.755979   12.327470    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.015062    6.582021   14.620931    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.449798    9.035030   14.619170    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.527194    6.595939   14.653001    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.954608    9.032017   14.659476    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.682384    0.000296   16.943641    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.970866    7.408458   16.980458    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.853503   -0.001632   16.943580    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.100316    7.417069   16.965172    ( 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 10:16:05  -186.041305  -2.40
iter:   2 10:18:11  -186.357131  -2.43  -2.23
iter:   3 10:20:18  -186.506329c -2.75  -2.26
iter:   4 10:22:22  -184.781254  -3.48  -2.19
iter:   5 10:24:30  -184.764897  -4.33  -2.97
iter:   6 10:26:27  -184.757340c -4.42  -3.06
iter:   7 10:28:37  -184.751679c -4.87  -3.15
iter:   8 10:30:42  -184.748651c -4.75  -3.29
iter:   9 10:32:51  -184.747920c -5.31  -3.43
iter:  10 10:34:59  -184.748298c -5.67  -3.52
iter:  11 10:37:09  -184.751216c -5.43  -3.54
iter:  12 10:39:18  -184.747533c -5.66  -3.41
iter:  13 10:41:26  -184.746839c -5.90  -3.80
iter:  14 10:43:39  -184.746838c -6.46  -3.93
iter:  15 10:45:51  -184.746629c -6.66  -4.03c
iter:  16 10:47:57  -184.746290c -6.43  -4.02c
iter:  17 10:49:57  -184.746253c -6.44  -4.21c
iter:  18 10:52:09  -184.746386c -6.83  -4.17c
iter:  19 10:54:21  -184.746208c -7.21  -4.28c
iter:  20 10:56:28  -184.746301c -7.08  -4.50c
iter:  21 10:58:35  -184.746308c -7.65c -4.69c

Converged after 21 iterations.

Dipole moment: (-29.559075, -2.966800, -0.021824) |e|*Ang

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

Kinetic:       -334.135226
Potential:      +61.975723
External:        +0.000000
XC:             +93.484505
Entropy (-ST):   -3.449254
Local:           -4.346683
--------------------------
Free energy:   -186.470935
Extrapolated:  -184.746308

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44187    1.39302
  0   476     -0.43551    1.36579
  0   477     -0.42303    1.31055
  0   478     -0.39765    1.19183

  1   475     -0.38573    1.13386
  1   476     -0.36402    1.02611
  1   477     -0.35543    0.98314
  1   478     -0.34097    0.91111


Fermi level: -0.35880

No gap

Forces in eV/Ang:
  0 Pd    0.00390   -0.01464   -0.01338
  1 Pd    0.01031    0.00452   -0.02714
  2 Pd   -0.02068   -0.01028   -0.00216
  3 Pd   -0.00992    0.02424   -0.02372
  4 Pd   -0.05343    0.08359    0.05343
  5 Pd   -0.04533    0.03871    0.01961
  6 Pd   -0.02806    0.01824    0.03719
  7 Au   -0.00622    0.04470   -0.00444
  8 Pd   -0.03046    0.09229    0.01459
  9 Au   -0.04008    0.01381    0.00539
 10 Pd   -0.04467    0.06334   -0.00968
 11 Pd   -0.03496    0.04533   -0.01201
 12 Pd   -0.00690    0.00523    0.01802
 13 Pd   -0.00655    0.01808    0.02097
 14 Au   -0.01022    0.01339    0.07348
 15 Pd   -0.02418    0.01390    0.04157
 16 Au    0.01722    0.00481   -0.05974
 17 Pd    0.00312   -0.01853   -0.01273
 18 Pd   -0.01452    0.01196    0.00099
 19 Au   -0.01445    0.01048   -0.04245
 20 Pd   -0.06646    0.01075   -0.03187
 21 Pd   -0.04602   -0.01041   -0.02906
 22 Au   -0.00677   -0.03243   -0.00410
 23 Au   -0.00136   -0.00935   -0.01676
 24 Pd   -0.03907    0.00164   -0.01626
 25 Pd   -0.06038   -0.01655   -0.00393
 26 Pd   -0.04071   -0.02933   -0.02504
 27 Pd   -0.00517   -0.00699    0.02915
 28 Pd   -0.02213    0.00882    0.01961
 29 Pd    0.01143   -0.01996    0.03676
 30 Au   -0.01464    0.04436    0.07939
 31 Pd   -0.02255   -0.01957    0.03336
 32 Pd    0.00547   -0.00088   -0.02495
 33 Pd    0.01461    0.01101   -0.04415
 34 Pd    0.02320   -0.00422   -0.03219
 35 Pd   -0.00907   -0.01122   -0.04291
 36 Pd    0.06795    0.00524    0.03849
 37 Au    0.05536   -0.03839   -0.06627
 38 Au   -0.00096    0.07308   -0.00269
 39 Pd    0.02098    0.00394   -0.03109
 40 Pd    0.02756    0.00367   -0.02751
 41 Pd    0.04468    0.00175    0.00430
 42 Pd    0.04282    0.03891   -0.03265
 43 Au    0.02426   -0.03048   -0.00512
 44 Au   -0.00277    0.00884    0.08623
 45 Pd    0.00914    0.00480    0.00127
 46 Au    0.01467   -0.00079    0.03847
 47 Pd    0.00821    0.01232   -0.01215
 48 Pd   -0.01707    0.00336   -0.01085
 49 Pd   -0.02586    0.00116   -0.02327
 50 Pd    0.02798   -0.00547   -0.03458
 51 Pd    0.02811   -0.01805   -0.03920
 52 Pd    0.06979   -0.05579    0.01234
 53 Pd    0.04629   -0.04803    0.00031
 54 Pd    0.00579   -0.02446    0.04355
 55 Pd    0.00360   -0.04429    0.01869
 56 Pd    0.06449   -0.04708    0.01906
 57 Pd    0.03971   -0.07529   -0.00564
 58 Au    0.02844   -0.01864    0.01517
 59 Pd    0.02107   -0.07800   -0.03371
 60 Pd    0.01136    0.00711   -0.00520
 61 Pd   -0.00657   -0.01887    0.01545
 62 Pd    0.00945   -0.00524   -0.01668
 63 Pd    0.01150   -0.03635    0.01034

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694511    0.017353    9.941134    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.103491    2.447986    9.955794    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.574453    0.003170    9.995713    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.977809    2.428691    9.996018    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.384824    3.245167   12.299343    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.982307    0.810286   12.334376    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542944    3.272396   12.266691    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.148737    0.835098   12.307730    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.556201    1.597130   14.655365    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.983809    4.058082   14.656798    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.390745    1.614613   14.622185    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.805860    4.096911   14.647873    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213480    4.916186   16.938781    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799875    2.439204   16.936852    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.406652    4.919233   17.113703    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.980374    2.432662   16.984081    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.518807    4.908282    9.838695    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.932805    7.399758    9.948150    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.408293    4.885527    9.975073    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.817044    7.369109    9.857470    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.251524    8.180925   12.328998    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.824506    5.739221   12.320866    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.387126    8.182217   12.299389    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.956409    5.719069   12.274674    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.409581    6.555124   14.668030    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.812240    9.003890   14.658654    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.216367    6.553666   14.625232    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.636729    9.009180   14.632795    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.392534    0.001593   16.926837    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.631960    7.380616   16.929629    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.545727   -0.001828   17.069785    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.808031    7.375171   16.956150    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381033   -0.003211   10.016293    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795987    2.435655    9.972529    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.844407    0.006628    9.965991    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283902    2.462136    9.946688    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699682    3.301250   12.286074    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.262400    0.820479   12.297539    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.204391    3.294326   12.298391    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.772214    0.806416   12.316190    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.199683    1.636291   14.646238    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.621566    4.105642   14.637742    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.689058    1.626051   14.647652    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.100028    4.075965   14.632507    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.538110    4.920451   17.157321    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.110619    2.438303   16.972946    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.672980    4.925581   17.089152    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.259221    2.442060   16.934773    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.231531    4.913194    9.981364    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.659272    7.375532   10.019795    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.671130    4.919206    9.991473    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.102639    7.397020    9.994018    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.494259    8.202156   12.295376    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.092365    5.747432   12.286473    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049609    8.198355   12.323444    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.640755    5.751099   12.330340    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.022951    6.574729   14.626591    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.453429    9.026742   14.616488    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.531454    6.586284   14.660530    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956897    9.023307   14.653578    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.683140    0.001253   16.944672    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.970788    7.407125   16.987248    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.852639   -0.003080   16.942621    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.099292    7.415062   16.968004    ( 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 11:01:40  -185.531233  -2.64
iter:   2 11:03:48  -186.271336  -2.62  -2.36
iter:   3 11:05:56  -185.791964  -2.90  -2.27
iter:   4 11:08:04  -184.785778  -3.68  -2.31
iter:   5 11:10:10  -184.777703  -4.55  -3.08
iter:   6 11:12:20  -184.772471c -4.64  -3.16
iter:   7 11:14:31  -184.768476c -4.92  -3.26
iter:   8 11:16:40  -184.767574c -5.08  -3.43
iter:   9 11:18:48  -184.767700c -5.78  -3.54
iter:  10 11:20:53  -184.767689c -5.84  -3.52
iter:  11 11:23:01  -184.766878c -5.85  -3.55
iter:  12 11:25:08  -184.766443c -6.03  -3.68
iter:  13 11:27:13  -184.766311c -6.02  -3.80
iter:  14 11:29:23  -184.766256c -6.46  -3.84
iter:  15 11:31:33  -184.766431c -6.41  -3.90
iter:  16 11:33:38  -184.766279c -6.40  -3.89
iter:  17 11:35:47  -184.766032c -6.55  -3.86
iter:  18 11:37:41  -184.765875c -6.69  -4.12c
iter:  19 11:39:43  -184.765855c -7.12  -4.23c
iter:  20 11:41:48  -184.765817c -7.08  -4.28c
iter:  21 11:44:00  -184.765822c -7.01  -4.37c
iter:  22 11:46:11  -184.765793c -7.35  -4.41c
iter:  23 11:48:19  -184.765803c -7.46c -4.38c

Converged after 23 iterations.

Dipole moment: (-31.071154, -3.378120, -0.022993) |e|*Ang

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

Kinetic:       -340.121561
Potential:      +66.972415
External:        +0.000000
XC:             +94.474535
Entropy (-ST):   -3.443281
Local:           -4.369552
--------------------------
Free energy:   -186.487443
Extrapolated:  -184.765803

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44507    1.39221
  0   476     -0.43942    1.36806
  0   477     -0.42693    1.31283
  0   478     -0.40146    1.19388

  1   475     -0.38823    1.12949
  1   476     -0.36738    1.02595
  1   477     -0.35829    0.98049
  1   478     -0.34343    0.90647


Fermi level: -0.36219

No gap

Forces in eV/Ang:
  0 Pd    0.01135   -0.01474   -0.03437
  1 Pd    0.01592    0.01238   -0.00873
  2 Pd   -0.01974    0.01009   -0.00868
  3 Pd   -0.00579    0.02529    0.00133
  4 Pd   -0.02540    0.03218    0.01480
  5 Pd   -0.01801    0.02729    0.00371
  6 Pd   -0.01940   -0.00902    0.00450
  7 Au    0.02927    0.02960   -0.00048
  8 Pd   -0.02736    0.02612    0.01195
  9 Au    0.01195   -0.00339    0.01733
 10 Pd   -0.00877    0.02016   -0.00256
 11 Pd   -0.01208    0.02801    0.00061
 12 Pd   -0.00423    0.00152    0.01279
 13 Pd   -0.00051    0.01581    0.00253
 14 Au   -0.00044    0.00623    0.01414
 15 Pd   -0.02269    0.02587    0.04423
 16 Au    0.01751   -0.00883   -0.00651
 17 Pd    0.01011   -0.02144   -0.02534
 18 Pd   -0.01815    0.00957   -0.01633
 19 Au   -0.01848   -0.00709   -0.01759
 20 Pd   -0.01574   -0.00271    0.00640
 21 Pd   -0.03116   -0.00565   -0.02034
 22 Au    0.00140   -0.03270    0.00496
 23 Au    0.00638    0.00421   -0.01453
 24 Pd   -0.00717    0.01069   -0.00367
 25 Pd   -0.02597   -0.00360    0.01020
 26 Pd   -0.01382   -0.00294   -0.02202
 27 Pd   -0.02218   -0.01710    0.00736
 28 Pd   -0.00628    0.00837    0.00663
 29 Pd   -0.00682   -0.01481    0.02870
 30 Au   -0.02311    0.01195    0.00309
 31 Pd   -0.01874   -0.00545    0.01163
 32 Pd   -0.00165   -0.00173    0.00107
 33 Pd   -0.01095    0.02923   -0.00673
 34 Pd    0.01889   -0.02701   -0.02189
 35 Pd    0.00756    0.00634   -0.01184
 36 Pd    0.03132    0.01292    0.00089
 37 Au   -0.00873    0.01630   -0.02655
 38 Au    0.00856   -0.00171    0.00565
 39 Pd    0.00765    0.00771   -0.01597
 40 Pd    0.02396   -0.00860   -0.03445
 41 Pd    0.01464   -0.00306    0.00864
 42 Pd    0.00629    0.00242   -0.00680
 43 Au   -0.02113   -0.02242   -0.00781
 44 Au    0.00194   -0.00155    0.06420
 45 Pd   -0.00224    0.00593    0.02529
 46 Au   -0.00508   -0.01230    0.00758
 47 Pd    0.01457    0.00574   -0.01533
 48 Pd   -0.01350    0.01093   -0.01726
 49 Pd   -0.01263   -0.00828   -0.00413
 50 Pd    0.02751   -0.00989   -0.00851
 51 Pd    0.01725   -0.01241   -0.00540
 52 Pd    0.02610   -0.03420   -0.00809
 53 Pd    0.00594   -0.02237   -0.01348
 54 Pd   -0.00244   -0.03010    0.01158
 55 Pd    0.02545    0.00584   -0.00093
 56 Pd    0.01753   -0.02599    0.00178
 57 Pd    0.02246   -0.02092    0.00186
 58 Au    0.01181    0.02308    0.00199
 59 Pd    0.01825   -0.02693   -0.00686
 60 Pd   -0.00027    0.00698   -0.02536
 61 Pd   -0.00467   -0.00389    0.01570
 62 Pd    0.01502    0.00248   -0.04284
 63 Pd    0.02020   -0.02256    0.02215

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.696292    0.015295    9.932740    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.104863    2.449081    9.949070    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.573038    0.003572    9.994496    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.977553    2.431270    9.994117    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380336    3.251350   12.301986    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978815    0.814493   12.336728    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539980    3.274418   12.263848    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.151510    0.839572   12.306338    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.552293    1.600910   14.661188    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.982310    4.060961   14.666087    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.388809    1.619000   14.621439    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.801411    4.102474   14.650111    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212623    4.916754   16.940789    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799088    2.441416   16.937368    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.405384    4.920224   17.129217    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.977962    2.436555   16.994248    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.520818    4.907311    9.824178    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.933271    7.397534    9.940704    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.407265    4.885963    9.970946    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.814724    7.369159    9.844946    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.246496    8.180928   12.327047    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.818951    5.740626   12.314487    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.388692    8.176639   12.295226    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.955004    5.718262   12.269112    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.406264    6.553634   14.670286    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.809005    9.003575   14.661809    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.213252    6.552627   14.621760    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631808    9.007369   14.637444    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.391045    0.003149   16.927110    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.630885    7.379104   16.933410    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.542600    0.000570   17.081887    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.806229    7.374538   16.960596    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381309   -0.003871   10.015930    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796042    2.437955    9.967422    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.846467    0.004191    9.958512    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283994    2.462554    9.939322    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.704755    3.302783   12.284565    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.263160    0.821821   12.289592    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.205815    3.295268   12.297085    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.774702    0.808266   12.311983    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.203113    1.635685   14.638425    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.626183    4.106136   14.640606    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.690668    1.627018   14.644100    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.100443    4.074862   14.637292    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.538088    4.921138   17.180170    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.110120    2.439841   16.977893    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.673537    4.924106   17.099691    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.260000    2.443088   16.931639    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.230285    4.915108    9.976651    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.658010    7.374749   10.019520    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.673863    4.918357    9.986978    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.104696    7.395603    9.990077    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.499617    8.195469   12.293181    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.096407    5.742849   12.282000    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049147    8.193908   12.326727    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644349    5.750827   12.331130    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.027786    6.568129   14.629977    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.457212    9.021836   14.615229    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.534728    6.583387   14.665313    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.960038    9.017390   14.650035    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.683130    0.002560   16.942067    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.970342    7.406425   16.993410    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.853732   -0.003459   16.936667    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.100978    7.412095   16.972618    ( 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 11:51:21  -185.233140  -2.86
iter:   2 11:53:28  -185.097110  -2.89  -2.48
iter:   3 11:55:37  -185.113871c -3.49  -2.65
iter:   4 11:57:45  -184.783221c -4.05  -2.52
iter:   5 11:59:53  -184.777038c -4.89  -3.16
iter:   6 12:01:57  -184.772524c -4.80  -3.30
iter:   7 12:04:06  -184.771240c -5.14  -3.46
iter:   8 12:06:09  -184.770706c -5.55  -3.60
iter:   9 12:08:14  -184.770654c -6.09  -3.67
iter:  10 12:10:21  -184.771580c -5.84  -3.72
iter:  11 12:12:22  -184.771070c -5.88  -3.65
iter:  12 12:14:36  -184.770447c -6.39  -3.88
iter:  13 12:16:48  -184.770515c -6.69  -4.06c
iter:  14 12:19:00  -184.770413c -6.92  -4.10c
iter:  15 12:21:10  -184.770301c -6.86  -4.18c
iter:  16 12:23:23  -184.770240c -6.85  -4.26c
iter:  17 12:25:37  -184.770204c -7.07  -4.20c
iter:  18 12:27:47  -184.770103c -7.24  -4.44c
iter:  19 12:29:57  -184.770129c -7.56c -4.52c

Converged after 19 iterations.

Dipole moment: (-31.835245, -3.410185, -0.024887) |e|*Ang

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

Kinetic:       -344.178316
Potential:      +70.338076
External:        +0.000000
XC:             +95.162271
Entropy (-ST):   -3.439880
Local:           -4.372220
--------------------------
Free energy:   -186.490069
Extrapolated:  -184.770129

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44786    1.39390
  0   476     -0.44201    1.36890
  0   477     -0.42967    1.31444
  0   478     -0.40428    1.19595

  1   475     -0.39031    1.12795
  1   476     -0.36963    1.02522
  1   477     -0.36017    0.97795
  1   478     -0.34503    0.90254


Fermi level: -0.36458

No gap

Forces in eV/Ang:
  0 Pd    0.01043   -0.00389    0.00078
  1 Pd    0.01008    0.00517    0.00703
  2 Pd   -0.00595    0.00840   -0.00132
  3 Pd    0.00345    0.00686    0.01649
  4 Pd    0.00667   -0.00883    0.00264
  5 Pd    0.02538   -0.00766    0.00224
  6 Pd    0.00983   -0.00275    0.02164
  7 Au   -0.01017   -0.02117   -0.00090
  8 Pd    0.00212   -0.00711    0.01026
  9 Au    0.00074   -0.01299    0.00061
 10 Pd    0.01076   -0.02588    0.00921
 11 Pd    0.02843   -0.00225   -0.00670
 12 Pd   -0.00386    0.00024   -0.00135
 13 Pd    0.00934    0.00035   -0.02192
 14 Au    0.00990    0.00551   -0.01994
 15 Pd   -0.01131    0.00384    0.01844
 16 Au    0.01054   -0.00567    0.02186
 17 Pd    0.00903   -0.01544   -0.01709
 18 Pd   -0.01422    0.00276   -0.01883
 19 Au   -0.00145   -0.00484    0.00650
 20 Pd    0.01813    0.00095    0.01452
 21 Pd    0.02037   -0.02937   -0.00128
 22 Au   -0.00005    0.03803    0.00250
 23 Au   -0.00610   -0.00913    0.01287
 24 Pd    0.01545    0.01536    0.00184
 25 Pd   -0.00010    0.00206   -0.00768
 26 Pd    0.00848    0.00214   -0.00423
 27 Pd    0.00405   -0.00806   -0.00839
 28 Pd    0.00192    0.00367   -0.01596
 29 Pd   -0.00735   -0.00496    0.00430
 30 Au   -0.00417   -0.00356   -0.03764
 31 Pd   -0.00952   -0.00108   -0.01091
 32 Pd   -0.00571   -0.00026    0.02608
 33 Pd   -0.01489    0.01966    0.02592
 34 Pd    0.00421   -0.02037    0.00369
 35 Pd    0.00943    0.01104    0.01518
 36 Pd   -0.01086    0.00471   -0.00903
 37 Au    0.01463   -0.01770   -0.01529
 38 Au   -0.00483    0.02384    0.00386
 39 Pd   -0.02609   -0.01815   -0.00215
 40 Pd   -0.00453   -0.00428   -0.00074
 41 Pd   -0.03012   -0.00307   -0.00496
 42 Pd   -0.01376   -0.01740   -0.00027
 43 Au   -0.00334   -0.00452   -0.00672
 44 Au   -0.00387   -0.00007    0.02139
 45 Pd   -0.00903    0.00229    0.02405
 46 Au   -0.01033   -0.00266   -0.01307
 47 Pd    0.00099   -0.00554   -0.01264
 48 Pd   -0.00058    0.00333    0.00721
 49 Pd   -0.00611   -0.00196    0.00914
 50 Pd    0.01364   -0.00510    0.00765
 51 Pd    0.00232   -0.00470    0.01874
 52 Pd   -0.01094    0.01348   -0.01157
 53 Pd   -0.00525    0.00403    0.00449
 54 Pd    0.00253    0.00932    0.00002
 55 Pd   -0.00242    0.00532   -0.01082
 56 Pd   -0.01285    0.01561    0.00611
 57 Pd   -0.01823    0.01904   -0.00132
 58 Au   -0.00982    0.01241   -0.00628
 59 Pd    0.00914    0.01552   -0.01023
 60 Pd   -0.01224    0.00506   -0.02004
 61 Pd   -0.00156    0.00803    0.00408
 62 Pd    0.00480    0.01427   -0.04381
 63 Pd    0.00695   -0.00191    0.00878

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    45.167    45.166   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    221.330   221.330   1.1% |
Hamiltonian:                                36.874     0.142   0.0% |
 Atomic:                                    11.005     9.597   0.0% |
  XC Correction:                             1.408     1.408   0.0% |
 Calculate atomic Hamiltonians:             19.264    19.264   0.1% |
 Communicate:                                0.015     0.015   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.072     0.072   0.0% |
 XC 3D grid:                                 6.372     6.372   0.0% |
LCAO initialization:                       237.826     0.353   0.0% |
 LCAO eigensolver:                           9.878     0.004   0.0% |
  Calculate projections:                     0.157     0.157   0.0% |
  DenseAtomicCorrection:                     0.136     0.136   0.0% |
  Distribute overlap matrix:                 0.021     0.021   0.0% |
  Orbital Layouts:                           1.758     1.758   0.0% |
  Potential matrix:                          7.666     7.666   0.0% |
  Sum over cells:                            0.136     0.136   0.0% |
 LCAO to grid:                             225.440   225.440   1.1% |
 Set positions (LCAO WFS):                   2.155     0.493   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.229     1.229   0.0% |
  ST tci:                                    0.348     0.348   0.0% |
  mktci:                                     0.081     0.081   0.0% |
PWDescriptor:                                0.722     0.722   0.0% |
Redistribute:                                0.051     0.051   0.0% |
SCF-cycle:                               19858.729   646.660   3.2% ||
 Davidson:                               17134.935  3251.040  15.9% |-----|
  Apply H:                                1450.308  1422.466   6.9% |--|
   HMM T:                                   27.842    27.842   0.1% |
  Subspace diag:                          2754.583     0.040   0.0% |
   calc_h_matrix:                         1951.892   513.570   2.5% ||
    Apply H:                              1438.322  1409.658   6.9% |--|
     HMM T:                                 28.664    28.664   0.1% |
   diagonalize:                             63.067    63.067   0.3% |
   rotate_psi:                             739.583   739.583   3.6% ||
  calc. matrices:                         6065.313  3179.884  15.5% |-----|
   Apply H:                               2885.429  2829.204  13.8% |-----|
    HMM T:                                  56.225    56.225   0.3% |
  diagonalize:                            2270.802  2270.802  11.1% |---|
  rotate_psi:                             1342.890  1342.890   6.6% |--|
 Density:                                 1348.667     0.008   0.0% |
  Atomic density matrices:                   3.482     3.482   0.0% |
  Mix:                                     543.467   543.467   2.7% ||
  Multipole moments:                         0.171     0.171   0.0% |
  Pseudo density:                          801.539   801.531   3.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              671.145     2.898   0.0% |
  Atomic:                                   94.887    59.359   0.3% |
   XC Correction:                           35.528    35.528   0.2% |
  Calculate atomic Hamiltonians:           427.603   427.603   2.1% ||
  Communicate:                               0.392     0.392   0.0% |
  Poisson:                                   1.423     1.423   0.0% |
  XC 3D grid:                              143.942   143.942   0.7% |
 Orthonormalize:                            57.322     0.003   0.0% |
  calc_s_matrix:                            10.293    10.293   0.1% |
  inverse-cholesky:                          0.916     0.916   0.0% |
  projections:                              31.485    31.485   0.2% |
  rotate_psi_s:                             14.624    14.624   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      82.289    82.289   0.4% |
-------------------------------------------------------------------
Total:                                             20482.990 100.0%

Memory usage: 2.08 GiB
Date: Wed Mar 29 12:30:34 2023
