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

User:   lacmarco@node062.cluster
Date:   Mon Mar 27 18:22:18 2023
Arch:   x86_64
Pid:    86138
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.13 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Pd    PPd    PPd    Au     Pd       
                                                            
            Pd     Pd    PPd    PAu    Au     Pd            
       Pd     Pd    PPd    PPd    Au     Pd                 
                          Pd     Pd     Au     Pd           
               Pd    PPd    AAu    PPd    Pd                
                                                            
                Pd    PPd    PAu    PAu    Pd               
           Au    APd    PAu    PPd    Au                    
                                                            
            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 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Au     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 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 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 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Au    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 Au     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 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:29:38  -237.812854
iter:   2 18:32:18  -221.858625  -1.34  -1.21
iter:   3 18:34:55  -242.452963  -1.20  -1.27
iter:   4 18:37:29  -207.083660  -1.03  -1.24
iter:   5 18:40:05  -198.326411  -0.90  -1.44
iter:   6 18:42:41  -189.582691  -1.90  -1.74
iter:   7 18:45:21  -186.823802  -2.28  -1.81
iter:   8 18:47:58  -185.496328  -2.25  -1.85
iter:   9 18:50:35  -188.563255  -2.09  -1.94
iter:  10 18:53:09  -184.584346  -2.65  -1.92
iter:  11 18:55:50  -184.294144  -2.94  -2.05
iter:  12 18:58:24  -184.091996  -3.00  -2.16
iter:  13 19:00:57  -184.061163c -3.23  -2.31
iter:  14 19:03:33  -183.973790c -3.44  -2.45
iter:  15 19:06:06  -184.176087c -3.34  -2.52
iter:  16 19:08:43  -184.052623c -3.63  -2.48
iter:  17 19:11:16  -183.874490c -3.91  -2.57
iter:  18 19:13:57  -183.855543c -4.23  -2.87
iter:  19 19:16:26  -183.848702c -4.37  -3.03
iter:  20 19:18:49  -183.845093c -4.86  -3.14
iter:  21 19:21:20  -183.846614c -4.59  -3.18
iter:  22 19:23:55  -183.878453c -4.69  -3.18
iter:  23 19:26:34  -183.841559c -4.83  -2.98
iter:  24 19:29:10  -183.841051c -5.46  -3.40
iter:  25 19:31:45  -183.840746c -5.81  -3.42
iter:  26 19:34:15  -183.840431c -5.72  -3.51
iter:  27 19:36:51  -183.840379c -5.85  -3.57
iter:  28 19:39:23  -183.844085c -5.64  -3.67
iter:  29 19:42:00  -183.840586c -5.95  -3.50
iter:  30 19:44:35  -183.840386c -6.23  -3.79
iter:  31 19:47:13  -183.840804c -6.19  -3.85
iter:  32 19:49:48  -183.840676c -6.62  -4.03c
iter:  33 19:52:26  -183.840603c -6.94  -4.12c
iter:  34 19:55:02  -183.840698c -6.74  -4.18c
iter:  35 19:57:42  -183.840287c -6.94  -4.11c
iter:  36 20:00:19  -183.840133c -6.93  -4.30c
iter:  37 20:02:58  -183.840190c -7.54c -4.42c

Converged after 37 iterations.

Dipole moment: (-29.860682, -1.258696, 0.005895) |e|*Ang

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

Kinetic:       -293.330764
Potential:      +24.760032
External:        +0.000000
XC:             +90.984944
Entropy (-ST):   -3.485684
Local:           -4.511560
--------------------------
Free energy:   -185.583031
Extrapolated:  -183.840190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44552    1.46140
  0   478     -0.42655    1.38357
  0   479     -0.41009    1.31124
  0   480     -0.38878    1.21209

  1   477     -0.38073    1.17337
  1   478     -0.35832    1.06299
  1   479     -0.35183    1.03065
  1   480     -0.33958    0.96938


Fermi level: -0.34570

No gap

Forces in eV/Ang:
  0 Pd    0.06566   -0.02855   -0.03988
  1 Pd    0.08306   -0.08823    0.04478
  2 Pd   -0.09779    0.05157   -0.14418
  3 Pd   -0.08983    0.04156   -0.18115
  4 Au   -0.14234    0.05436   -0.40400
  5 Au   -0.12202    0.06229   -0.43129
  6 Pd   -0.33689   -0.01137    0.07315
  7 Pd   -0.11103    0.14929    0.04535
  8 Pd   -0.39314    0.22727    0.12451
  9 Pd   -0.38372    0.16077    0.25091
 10 Au   -0.05328   -0.18211    0.21189
 11 Au    0.03150    0.33120    0.21056
 12 Pd    0.16671    0.06667    0.19548
 13 Au    0.12473   -0.06853    0.80677
 14 Pd   -0.18613    0.17187    0.08730
 15 Pd   -0.23865    0.04636    0.10231
 16 Pd    0.03182   -0.04621   -0.06495
 17 Pd    0.00174    0.06690   -0.04549
 18 Pd   -0.07711    0.05591   -0.20792
 19 Pd   -0.13539    0.09685   -0.07859
 20 Au   -0.24285   -0.10919   -0.39982
 21 Pd   -0.11082    0.26119   -0.12879
 22 Pd   -0.02286    0.02672    0.04990
 23 Au   -0.11837    0.21717   -0.00305
 24 Pd   -0.23576    0.22184    0.14473
 25 Pd   -0.36340    0.18303    0.12305
 26 Au    0.01208   -0.11429    0.23235
 27 Au    0.12165   -0.08040    0.41798
 28 Pd    0.01682   -0.17471    0.19962
 29 Pd    0.09135   -0.05591    0.17378
 30 Pd   -0.08869    0.06360    0.06284
 31 Pd   -0.08977    0.05656    0.06643
 32 Pd    0.11522   -0.06081   -0.05512
 33 Pd   -0.07639   -0.20035   -0.22426
 34 Pd   -0.07461   -0.07996   -0.05122
 35 Pd    0.09519   -0.19965   -0.20800
 36 Pd    0.28240    0.00425    0.25313
 37 Au    0.11986   -0.20943   -0.00484
 38 Au    0.23411   -0.06999    0.01196
 39 Pd    0.09228   -0.36508   -0.11806
 40 Pd    0.32292   -0.27191    0.10597
 41 Pd    0.36499   -0.08333    0.09849
 42 Pd    0.10411    0.02563    0.11909
 43 Pd   -0.01662   -0.02136   -0.05771
 44 Pd   -0.00054    0.00473   -0.10845
 45 Pd   -0.00107    0.01182   -0.10022
 46 Pd    0.01836    0.00059   -0.09387
 47 Pd    0.15841   -0.01026   -0.06559
 48 Au   -0.18989    0.13316   -0.65984
 49 Pd    0.08811    0.16992   -0.08268
 50 Au    0.23150    0.00286   -0.46955
 51 Pd    0.05865    0.14241    0.06406
 52 Pd   -0.16391   -0.00436    0.08507
 53 Pd   -0.06597    0.06385    0.23645
 54 Pd    0.37130   -0.17984   -0.09627
 55 Pd    0.27396    0.08027    0.18764
 56 Pd    0.29253   -0.16058   -0.03110
 57 Pd    0.26319   -0.20154   -0.04558
 58 Pd   -0.07051    0.04820    0.09482
 59 Pd    0.00557   -0.06965    0.10769
 60 Pd   -0.01671    0.01554   -0.11275
 61 Pd   -0.01318   -0.02394   -0.10854
 62 Pd    0.07554   -0.14082   -0.06058
 63 Pd    0.00121   -0.00357   -0.08790

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.708837   -0.002855    9.996012    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129342    2.448549   10.004478    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530022    0.005157    9.985582    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949582    2.461528    9.981885    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.363096    3.281932   12.276433    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.946363    0.825353   12.273703    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.506112    3.275359   12.324148    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.109933    0.834053   12.321368    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.500486    1.660975   14.646116    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.920193    4.111697   14.658756    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.372001    1.620037   14.654854    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.799244    4.128740   14.654722    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.231529    4.921411   16.970045    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.808567    2.450519   17.031174    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.358716    4.931931   16.959228    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.934700    2.462008   16.960729    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542983    4.910123    9.993505    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958739    7.378806    9.995451    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.369618    4.920335    9.979208    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.782555    7.381801    9.992141    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.190574    8.180321   12.276851    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.785012    5.759987   12.303953    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375043    8.193912   12.321823    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.946728    5.755585   12.316528    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.353753    6.575177   14.648138    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.759754    9.028668   14.645970    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.216066    6.541563   14.656900    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.645788    9.002324   14.675463    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.379011   -0.017471   16.970460    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.642757    7.366525   16.967875    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.530932    0.006360   16.956782    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.787117    7.377772   16.957140    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.388851   -0.006081    9.994488    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.788455    2.437337    9.977574    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.857282   -0.007996    9.994878    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.293027    2.437407    9.979200    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.730511    3.276921   12.342146    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.295493    0.798181   12.316348    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.238270    3.269497   12.318029    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.805321    0.782616   12.305027    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.247151    1.611057   14.644262    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.670121    4.087287   14.643514    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.712683    1.640811   14.645574    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119375    4.093484   14.627894    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539747    4.915217   16.939653    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.120929    2.458554   16.940476    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704108    4.914803   16.941110    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.299349    2.456346   16.943938    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.195869    4.928060    9.934016    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.642434    7.389108    9.991732    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.725422    4.915030    9.953045    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.126901    7.386357   10.006406    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.523409    8.190804   12.325340    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114439    5.740253   12.340477    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.089517    8.173256   12.307206    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.661018    5.741895   12.335597    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.081640    6.536934   14.630556    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.497470    8.990210   14.629108    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.532750    6.557813   14.643148    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.959122    9.003399   14.644434    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.700601    0.001554   16.939223    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.957247    7.369722   16.939644    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.872297   -0.014082   16.944440    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121157    7.371759   16.941708    ( 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 20:06:50  -198.004460  -1.34
iter:   2 20:09:21  -222.400615  -1.34  -1.77
iter:   3 20:11:58  -187.626102  -1.79  -1.56
iter:   4 20:14:41  -185.556889  -2.66  -2.07
iter:   5 20:17:20  -184.953987  -2.79  -2.24
iter:   6 20:19:56  -184.313793  -3.13  -2.30
iter:   7 20:22:29  -184.234405  -3.51  -2.62
iter:   8 20:25:05  -184.209482c -3.50  -2.73
iter:   9 20:27:47  -184.184538c -4.10  -2.83
iter:  10 20:30:28  -184.179469c -4.57  -2.97
iter:  11 20:33:05  -184.186243c -4.58  -3.04
iter:  12 20:35:36  -184.177315c -4.61  -3.05
iter:  13 20:38:06  -184.170356c -4.81  -3.12
iter:  14 20:40:42  -184.169418c -5.26  -3.32
iter:  15 20:43:14  -184.169566c -5.39  -3.36
iter:  16 20:45:46  -184.167782c -5.64  -3.34
iter:  17 20:48:17  -184.168035c -5.56  -3.47
iter:  18 20:50:48  -184.167631c -5.74  -3.53
iter:  19 20:53:30  -184.166544c -5.80  -3.46
iter:  20 20:56:12  -184.166513c -5.89  -3.67
iter:  21 20:58:43  -184.166341c -5.92  -3.73
iter:  22 21:01:28  -184.166341c -5.94  -3.75
iter:  23 21:04:16  -184.166595c -6.25  -3.89
iter:  24 21:06:59  -184.166245c -6.69  -3.92
iter:  25 21:09:42  -184.166497c -6.83  -3.98
iter:  26 21:12:26  -184.166668c -6.72  -4.02c
iter:  27 21:15:11  -184.166644c -6.74  -4.10c
iter:  28 21:17:57  -184.166866c -7.01  -4.16c
iter:  29 21:20:44  -184.166984c -7.31  -4.21c
iter:  30 21:23:31  -184.166809c -7.18  -4.25c
iter:  31 21:26:18  -184.166977c -7.47c -4.21c

Converged after 31 iterations.

Dipole moment: (-34.902854, -0.330759, 0.011616) |e|*Ang

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

Kinetic:       -309.496915
Potential:      +38.518801
External:        +0.000000
XC:             +93.035409
Entropy (-ST):   -3.497426
Local:           -4.475559
--------------------------
Free energy:   -185.915690
Extrapolated:  -184.166977

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44749    1.45224
  0   478     -0.42999    1.37995
  0   479     -0.41351    1.30731
  0   480     -0.38963    1.19563

  1   477     -0.38255    1.16139
  1   478     -0.36155    1.05774
  1   479     -0.35471    1.02357
  1   480     -0.34912    0.99564


Fermi level: -0.34999

No gap

Forces in eV/Ang:
  0 Pd    0.02932   -0.02549   -0.04069
  1 Pd    0.02327   -0.04384    0.01049
  2 Pd   -0.07286    0.03744   -0.17884
  3 Pd   -0.08401    0.04381   -0.21774
  4 Au    0.03311    0.02825    0.07032
  5 Au   -0.04293   -0.11236    0.06432
  6 Pd   -0.03262    0.07595    0.02300
  7 Pd   -0.01531   -0.01635    0.03571
  8 Pd   -0.03468   -0.00909   -0.02726
  9 Pd   -0.03349    0.00988   -0.02020
 10 Au    0.07228    0.12235    0.02428
 11 Au   -0.10291   -0.16733    0.06030
 12 Pd    0.08019   -0.01172    0.18204
 13 Au    0.02300    0.00242    0.34545
 14 Pd   -0.05886    0.03952    0.08369
 15 Pd   -0.05639    0.00116    0.07363
 16 Pd    0.02618   -0.00066    0.01581
 17 Pd   -0.01718    0.06017   -0.02086
 18 Pd   -0.06375    0.05837   -0.16994
 19 Pd   -0.12662    0.04992   -0.18101
 20 Au    0.08323    0.06962    0.11472
 21 Pd   -0.00550   -0.04312   -0.06376
 22 Pd   -0.07353    0.04264    0.03052
 23 Au   -0.07745    0.01552    0.01152
 24 Pd   -0.09535    0.08470    0.03215
 25 Pd   -0.00110    0.02046   -0.03138
 26 Au    0.06027    0.14774    0.01605
 27 Au   -0.08409   -0.06451   -0.12774
 28 Pd    0.06858   -0.05292    0.19280
 29 Pd    0.05544   -0.06617    0.15677
 30 Pd   -0.06591    0.02750    0.06010
 31 Pd   -0.02806    0.04228    0.05821
 32 Pd    0.03667   -0.03301   -0.10029
 33 Pd    0.01611   -0.08549   -0.10916
 34 Pd    0.01926   -0.04565   -0.05904
 35 Pd    0.05032   -0.03972   -0.04994
 36 Pd    0.01895    0.03137   -0.02226
 37 Au    0.04602   -0.05161   -0.02948
 38 Au    0.02189    0.05814   -0.06439
 39 Pd   -0.00733   -0.01482    0.03573
 40 Pd    0.00162   -0.00522    0.09834
 41 Pd    0.08587   -0.06188    0.04460
 42 Pd   -0.01578   -0.00329    0.03337
 43 Pd    0.00322    0.04253    0.04564
 44 Pd   -0.08029    0.03016   -0.00202
 45 Pd   -0.03257    0.04944    0.01209
 46 Pd    0.05643    0.00895   -0.01586
 47 Pd    0.07152   -0.00829    0.00971
 48 Au    0.01169    0.01474   -0.25434
 49 Pd    0.06984    0.02996   -0.05402
 50 Au    0.01703   -0.01359   -0.18062
 51 Pd    0.07480    0.01226    0.01072
 52 Pd    0.05381   -0.04276    0.03325
 53 Pd    0.02119   -0.03656   -0.01118
 54 Pd   -0.05445   -0.00440    0.06305
 55 Pd    0.05192   -0.02750   -0.07807
 56 Pd    0.07600   -0.01721    0.05523
 57 Pd    0.07424   -0.05352    0.01823
 58 Pd   -0.01112    0.01366    0.04379
 59 Pd   -0.01140   -0.03939    0.01005
 60 Pd   -0.03397    0.02072   -0.00217
 61 Pd   -0.04381    0.00060   -0.00033
 62 Pd    0.02627   -0.07674    0.00942
 63 Pd   -0.00278   -0.01935   -0.01262

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.713563   -0.006423    9.990425    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133678    2.441672   10.006571    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.519516    0.010581    9.961610    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.937902    2.467519    9.952592    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.364333    3.286318   12.277134    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.938954    0.813187   12.273175    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.495858    3.284164   12.328265    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.106012    0.834938   12.326468    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.488922    1.664200   14.645236    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.908949    4.115915   14.661108    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.379577    1.631120   14.661751    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.787617    4.115138   14.665871    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.244210    4.921282   16.995369    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.813661    2.449510   17.087483    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.348200    4.939880   16.970822    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.923483    2.463023   16.971412    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.546695    4.909170    9.994153    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956731    7.387220    9.992113    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.360586    4.928327    9.955085    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.764952    7.389565    9.969152    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.195861    8.186522   12.282905    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.782260    5.759812   12.293941    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.365877    8.199483   12.326393    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.935287    5.761541   12.317838    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.337963    6.589439   14.654697    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.752742    9.034564   14.644573    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.223454    6.556946   14.663208    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.638104    8.993140   14.668206    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.387475   -0.027065   16.997140    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.651072    7.357606   16.989787    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.521423    0.010831   16.965110    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.782085    7.383864   16.965312    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.395388   -0.011154    9.981532    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.788922    2.423390    9.960361    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.858157   -0.014932    9.986896    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.300806    2.428908    9.969329    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.738110    3.280727   12.344296    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.303228    0.788085   12.312755    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.245303    3.275077   12.310607    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.806198    0.773942   12.307035    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.253459    1.605287   14.657949    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.687232    4.078359   14.650677    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.712780    1.640905   14.651792    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119442    4.098132   14.632223    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.530200    4.918889   16.937359    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.117040    2.464651   16.940014    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.711158    4.915878   16.937450    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.310844    2.455167   16.943849    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.193661    4.932332    9.891311    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.652398    7.395885    9.983750    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.731830    4.913470    9.922700    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.136897    7.390510   10.008893    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.526697    8.185643   12.330901    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.115707    5.737120   12.343627    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.090082    8.169328   12.312871    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.672374    5.740149   12.329877    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.096207    6.531849   14.636527    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.511272    8.980037   14.630410    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.530093    6.560347   14.650144    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957874    8.997401   14.647668    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.696249    0.004310   16.936830    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.951794    7.369340   16.937549    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.876848   -0.025864   16.944412    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120850    7.369393   16.938544    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:30:04  -188.192397  -1.94
iter:   2 21:32:50  -197.413629  -1.86  -2.04
iter:   3 21:35:37  -185.920053  -2.24  -1.80
iter:   4 21:38:20  -184.502013  -3.19  -2.23
iter:   5 21:40:53  -184.336688  -3.50  -2.59
iter:   6 21:43:28  -184.269828c -3.88  -2.72
iter:   7 21:46:06  -184.247684c -4.17  -2.89
iter:   8 21:48:44  -184.242128c -4.12  -3.04
iter:   9 21:51:18  -184.235954c -4.70  -3.15
iter:  10 21:53:54  -184.235008c -5.23  -3.27
iter:  11 21:56:29  -184.233542c -5.14  -3.32
iter:  12 21:59:04  -184.232381c -5.25  -3.44
iter:  13 22:01:38  -184.231632c -5.45  -3.54
iter:  14 22:04:10  -184.232274c -5.76  -3.55
iter:  15 22:06:44  -184.230782c -5.96  -3.64
iter:  16 22:09:20  -184.230306c -6.26  -3.68
iter:  17 22:11:54  -184.230030c -6.15  -3.80
iter:  18 22:14:29  -184.229775c -6.36  -3.83
iter:  19 22:17:03  -184.229622c -6.57  -3.96
iter:  20 22:19:36  -184.230099c -6.51  -3.93
iter:  21 22:22:12  -184.229730c -6.56  -3.99
iter:  22 22:24:41  -184.229775c -6.59  -4.06c
iter:  23 22:27:03  -184.229785c -6.93  -4.19c
iter:  24 22:29:37  -184.229887c -7.24  -4.27c
iter:  25 22:32:13  -184.229856c -7.46c -4.31c

Converged after 25 iterations.

Dipole moment: (-36.786007, 0.145841, 0.015373) |e|*Ang

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

Kinetic:       -319.566109
Potential:      +47.007002
External:        +0.000000
XC:             +94.623074
Entropy (-ST):   -3.494736
Local:           -4.546455
--------------------------
Free energy:   -185.977224
Extrapolated:  -184.229856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45029    1.44620
  0   478     -0.43415    1.37932
  0   479     -0.41732    1.30507
  0   480     -0.39202    1.18642

  1   477     -0.38582    1.15634
  1   478     -0.36734    1.06512
  1   479     -0.35936    1.02532
  1   480     -0.35304    0.99370


Fermi level: -0.35430

No gap

Forces in eV/Ang:
  0 Pd    0.00424   -0.00150   -0.05671
  1 Pd   -0.01001   -0.00476   -0.00605
  2 Pd   -0.00630   -0.01385   -0.08931
  3 Pd   -0.00197    0.00232   -0.05448
  4 Au   -0.02063   -0.03734   -0.06245
  5 Au    0.03769    0.07897   -0.02759
  6 Pd    0.10576   -0.01286   -0.02769
  7 Pd    0.02786   -0.02693   -0.01800
  8 Pd    0.09614   -0.04709   -0.01848
  9 Pd    0.03934   -0.01712   -0.02443
 10 Au    0.00022   -0.04653    0.10846
 11 Au    0.06471    0.02172    0.10730
 12 Pd    0.00382   -0.01419    0.04211
 13 Au   -0.00718    0.00939    0.16049
 14 Pd   -0.00221   -0.01150    0.04626
 15 Pd    0.01324   -0.01584    0.02782
 16 Pd    0.00189    0.01650   -0.00983
 17 Pd   -0.02208    0.02661   -0.03068
 18 Pd   -0.02956    0.00582   -0.07118
 19 Pd   -0.01291    0.02859   -0.06078
 20 Au   -0.03586   -0.04098   -0.07640
 21 Pd    0.03599   -0.02894   -0.04905
 22 Pd    0.04488   -0.04436   -0.02574
 23 Au    0.05640   -0.05288   -0.02452
 24 Pd    0.06889   -0.06048   -0.01561
 25 Pd    0.04160   -0.01121   -0.01045
 26 Au   -0.05145   -0.13386    0.02880
 27 Au    0.07430    0.10679    0.07925
 28 Pd   -0.00010   -0.00305    0.02465
 29 Pd    0.01762    0.00158    0.08313
 30 Pd    0.00108   -0.00642    0.00688
 31 Pd    0.00701    0.01326    0.03215
 32 Pd   -0.02393    0.00492   -0.04919
 33 Pd    0.00526   -0.00725   -0.02268
 34 Pd    0.04180   -0.00604   -0.03988
 35 Pd    0.02224    0.00621   -0.01072
 36 Pd   -0.05981    0.00970   -0.10052
 37 Au   -0.06587    0.09067   -0.01461
 38 Au   -0.01501    0.02382   -0.06762
 39 Pd   -0.01058    0.07293    0.02886
 40 Pd   -0.05782    0.06075    0.04970
 41 Pd   -0.11654    0.03085    0.00133
 42 Pd   -0.04028   -0.01764   -0.03025
 43 Pd    0.02374    0.01149    0.02457
 44 Pd   -0.04255    0.01479    0.06301
 45 Pd   -0.01048    0.03110    0.06301
 46 Pd    0.02691    0.00766    0.06439
 47 Pd   -0.00046   -0.00695    0.07000
 48 Au    0.01789   -0.00320   -0.09974
 49 Pd    0.00544    0.00231   -0.01553
 50 Au   -0.01652   -0.01125   -0.07933
 51 Pd    0.04355   -0.03726    0.00309
 52 Pd    0.01846   -0.00437   -0.00991
 53 Pd   -0.01932   -0.01748   -0.09359
 54 Pd   -0.04521    0.00526    0.02909
 55 Pd   -0.03494   -0.03121   -0.11926
 56 Pd   -0.05353    0.02624    0.02961
 57 Pd   -0.08629    0.06474    0.04003
 58 Pd    0.01191   -0.03057    0.00219
 59 Pd   -0.00558    0.03645   -0.01434
 60 Pd   -0.02235    0.00699    0.04633
 61 Pd   -0.03196    0.00003    0.08719
 62 Pd   -0.00095   -0.01083    0.05792
 63 Pd   -0.00930   -0.00652    0.07089

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.715782   -0.007866    9.982276    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134257    2.438613   10.006730    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.515034    0.011042    9.943428    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.933508    2.469905    9.936296    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.362191    3.283881   12.269675    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.940244    0.817759   12.269020    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.503079    3.285741   12.326827    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107448    0.832656   12.326353    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.494526    1.660704   14.643214    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.908517    4.115859   14.659828    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.382059    1.629428   14.676352    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.790754    4.113618   14.681792    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.249321    4.919849   17.009005    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.814900    2.450029   17.125906    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.343957    4.941729   16.979987    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.920558    2.461755   16.978300    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548236    4.910532    9.993158    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.953656    7.393125    9.987542    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.354127    4.931806    9.938674    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.757251    7.395531    9.954551    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.193216    8.183937   12.275765    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.784978    5.757205   12.284916    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.367576    8.196625   12.325268    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.937245    5.758324   12.315616    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.339528    6.588234   14.655566    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.754043    9.035771   14.643244    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.220413    6.547394   14.669009    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.643829    9.001421   14.675288    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.390383   -0.031059   17.009353    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.656024    7.354614   17.006663    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.518102    0.011801   16.968835    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.780928    7.387506   16.971735    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.395279   -0.012485    9.971657    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.789478    2.417399    9.951530    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.862822   -0.018130    9.979733    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.306085    2.426234    9.964333    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.734848    3.283085   12.334694    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.298985    0.794012   12.309935    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.246601    3.279403   12.300769    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.805558    0.778074   12.310582    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.250065    1.609298   14.668243    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.681238    4.078479   14.653484    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.708678    1.639081   14.650897    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.122004    4.100913   14.636232    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.522331    4.921755   16.943170    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.114576    2.470128   16.946467    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.716520    4.917076   16.942978    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.315068    2.453988   16.951267    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.194419    4.933743    9.864447    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.656581    7.398829    9.979159    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.732744    4.911724    9.902691    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.145160    7.388205   10.010221    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.529446    8.183402   12.331911    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113892    5.734301   12.335080    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.086212    8.168152   12.317738    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.673070    5.736351   12.315413    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.096022    6.532600   14.641703    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.507204    8.983142   14.635094    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.530321    6.558002   14.652980    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956856    8.999156   14.647457    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.692304    0.006042   16.940788    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.946439    7.369158   16.946052    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.878466   -0.031371   16.950551    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.119738    7.367873   16.944960    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:36:14  -185.435896  -2.46
iter:   2 22:38:54  -185.335180  -2.44  -2.25
iter:   3 22:41:36  -185.988543  -2.88  -2.35
iter:   4 22:44:17  -184.284658  -3.46  -2.20
iter:   5 22:46:58  -184.273328  -4.37  -3.01
iter:   6 22:49:39  -184.265818c -4.33  -3.12
iter:   7 22:52:20  -184.262850c -4.95  -3.24
iter:   8 22:55:02  -184.260953c -4.99  -3.36
iter:   9 22:57:44  -184.261313c -5.54  -3.49
iter:  10 23:00:27  -184.262333c -5.52  -3.55
iter:  11 23:03:09  -184.260071c -5.56  -3.45
iter:  12 23:05:50  -184.260065c -5.96  -3.72
iter:  13 23:08:29  -184.259572c -6.14  -3.86
iter:  14 23:11:09  -184.259183c -6.43  -3.93
iter:  15 23:13:49  -184.259376c -6.64  -3.99
iter:  16 23:16:33  -184.259031c -6.76  -4.03c
iter:  17 23:19:18  -184.259075c -6.75  -4.05c
iter:  18 23:22:02  -184.259102c -6.61  -4.15c
iter:  19 23:24:47  -184.259011c -6.90  -4.32c
iter:  20 23:27:34  -184.258935c -7.22  -4.43c
iter:  21 23:30:22  -184.259050c -7.43c -4.50c

Converged after 21 iterations.

Dipole moment: (-34.391640, 1.324568, 0.014316) |e|*Ang

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

Kinetic:       -326.371089
Potential:      +52.617435
External:        +0.000000
XC:             +95.851860
Entropy (-ST):   -3.490280
Local:           -4.612116
--------------------------
Free energy:   -186.004190
Extrapolated:  -184.259050

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45363    1.44338
  0   478     -0.43873    1.38161
  0   479     -0.42161    1.30620
  0   480     -0.39599    1.18608

  1   477     -0.39014    1.15768
  1   478     -0.37163    1.06637
  1   479     -0.36335    1.02503
  1   480     -0.35672    0.99191


Fermi level: -0.35834

No gap

Forces in eV/Ang:
  0 Pd   -0.01366    0.01740   -0.01781
  1 Pd   -0.00515    0.01332   -0.00670
  2 Pd    0.03763   -0.02202   -0.01329
  3 Pd    0.02887   -0.01756   -0.00844
  4 Au    0.04742   -0.01481   -0.02535
  5 Au    0.02889    0.01834   -0.05942
  6 Pd    0.05064   -0.03954   -0.02947
  7 Pd    0.02004   -0.01310   -0.04235
  8 Pd    0.06089   -0.01281    0.01097
  9 Pd    0.08613   -0.03489    0.01065
 10 Au    0.02443    0.03053    0.07689
 11 Au    0.01268   -0.02780    0.03475
 12 Pd   -0.01814   -0.00795    0.03127
 13 Au   -0.01448    0.00192    0.06694
 14 Pd    0.00904   -0.02235    0.02619
 15 Pd    0.02705   -0.00690    0.01526
 16 Pd   -0.01087    0.00425   -0.02481
 17 Pd    0.00307   -0.00985   -0.01443
 18 Pd    0.01857   -0.01327   -0.01602
 19 Pd    0.03533   -0.01984   -0.01619
 20 Au    0.00570   -0.02295   -0.03438
 21 Pd    0.03464   -0.05709   -0.04791
 22 Pd    0.03234   -0.02305   -0.03878
 23 Au    0.07239   -0.02471   -0.02488
 24 Pd    0.07338   -0.07024   -0.00182
 25 Pd    0.06744   -0.04926    0.00601
 26 Au    0.01527   -0.00943   -0.00149
 27 Au   -0.01191   -0.01906    0.05661
 28 Pd   -0.01318    0.02464    0.02518
 29 Pd   -0.02539    0.02425    0.00767
 30 Pd    0.01593   -0.00976    0.00055
 31 Pd    0.01330   -0.00638    0.00564
 32 Pd   -0.01982    0.01059    0.00830
 33 Pd    0.00472    0.02441    0.00615
 34 Pd    0.01079    0.02623   -0.00051
 35 Pd   -0.01052    0.02382   -0.02047
 36 Pd   -0.01839    0.00378   -0.04416
 37 Au   -0.04044    0.03798   -0.00195
 38 Au   -0.07574    0.03008   -0.02581
 39 Pd   -0.01898    0.05563    0.00373
 40 Pd   -0.07006    0.07200    0.03346
 41 Pd   -0.07649    0.02997   -0.01846
 42 Pd   -0.00487    0.02050   -0.03044
 43 Pd   -0.01748   -0.03582   -0.02917
 44 Pd    0.01919   -0.00459    0.05687
 45 Pd    0.01015   -0.01036    0.02380
 46 Pd   -0.01981    0.00023    0.05710
 47 Pd   -0.03347    0.00205    0.06009
 48 Au   -0.01085   -0.00263   -0.03384
 49 Pd   -0.01166   -0.01222   -0.00963
 50 Au   -0.01740   -0.00013   -0.04483
 51 Pd   -0.01436   -0.02193    0.00669
 52 Pd   -0.01003    0.02781    0.00728
 53 Pd   -0.02343   -0.00916   -0.04600
 54 Pd   -0.03349    0.03593    0.00235
 55 Pd   -0.06027   -0.00398   -0.06958
 56 Pd   -0.10079    0.02115   -0.00475
 57 Pd   -0.05167    0.04762    0.03410
 58 Pd    0.01284   -0.00570   -0.01820
 59 Pd   -0.00686    0.02622   -0.01135
 60 Pd    0.00093   -0.00581    0.02819
 61 Pd    0.00063   -0.00566    0.05409
 62 Pd   -0.02286    0.02822    0.05069
 63 Pd   -0.00452    0.01138    0.06737

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.715420   -0.006425    9.975257    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134405    2.438238   10.006121    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.517137    0.008766    9.930016    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.934175    2.469207    9.923636    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.368459    3.281274   12.262593    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.943988    0.820737   12.258097    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.512138    3.281800   12.322434    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.110445    0.829901   12.320743    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.504199    1.657838   14.643898    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.919390    4.111308   14.661308    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.387859    1.634785   14.695248    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.792330    4.106971   14.695590    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.250743    4.918050   17.023346    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.814068    2.450366   17.161075    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.341861    4.940422   16.989591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.921597    2.460342   16.985159    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547836    4.911600    9.989092    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.952488    7.395467    9.982904    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.352752    4.932519    9.925574    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.756568    7.396327    9.942429    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.193588    8.180247   12.268254    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790880    5.747638   12.272344    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.371796    8.192767   12.319679    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.947184    5.754196   12.311128    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.348765    6.579396   14.656684    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.763501    9.029877   14.643412    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.222451    6.544032   14.672315    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.643468    9.000801   14.685923    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.390915   -0.030581   17.022366    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.655629    7.355615   17.018383    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.517620    0.011441   16.971769    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.781643    7.389043   16.976577    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.393271   -0.012244    9.966707    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.790460    2.416332    9.946023    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.866553   -0.016644    9.975370    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.307975    2.427310    9.957591    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.731910    3.285227   12.324358    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.292285    0.800697   12.307898    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.236981    3.286550   12.291577    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.802614    0.786756   12.312920    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.239188    1.620830   14.679734    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.669863    4.081670   14.653027    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.706230    1.641372   14.646920    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.120510    4.097442   14.634223    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.520395    4.922849   16.953798    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.114456    2.471848   16.952708    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.716922    4.917787   16.953325    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.313642    2.453606   16.963411    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.192730    4.934638    9.841267    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.658139    7.399337    9.974537    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.731571    4.910722    9.882719    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.148078    7.384595   10.012182    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.529553    8.185829   12.334279    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.109765    5.731283   12.325063    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.079771    8.172358   12.320984    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.666143    5.733889   12.298004    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.083139    6.535276   14.644094    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.499843    8.990031   14.642384    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.531922    6.556522   14.652551    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955212    9.002929   14.646186    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.690093    0.006333   16.946317    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.943412    7.368170   16.957462    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.876450   -0.031319   16.960748    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.118538    7.368566   16.957300    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:34:25  -186.443521  -2.34
iter:   2 23:37:08  -192.977336  -2.06  -2.14
iter:   3 23:39:51  -185.327269  -2.44  -1.91
iter:   4 23:42:36  -184.379871  -3.31  -2.37
iter:   5 23:45:17  -184.298507  -3.95  -2.79
iter:   6 23:47:59  -184.287737c -4.44  -3.00
iter:   7 23:50:43  -184.283572c -4.58  -3.12
iter:   8 23:53:26  -184.279342c -4.68  -3.24
iter:   9 23:56:04  -184.277876c -5.22  -3.38
iter:  10 23:58:46  -184.279063c -5.77  -3.47
iter:  11 00:01:26  -184.276845c -5.56  -3.48
iter:  12 00:04:08  -184.276979c -5.51  -3.65
iter:  13 00:06:49  -184.276705c -6.12  -3.84
iter:  14 00:09:32  -184.276230c -6.10  -3.92
iter:  15 00:12:15  -184.276088c -6.38  -4.06c
iter:  16 00:14:55  -184.275944c -6.28  -4.10c
iter:  17 00:17:37  -184.275659c -6.75  -4.25c
iter:  18 00:20:19  -184.275793c -7.12  -4.25c
iter:  19 00:23:03  -184.275769c -7.39  -4.42c
iter:  20 00:25:43  -184.275785c -7.24  -4.51c
iter:  21 00:28:24  -184.275829c -7.57c -4.63c

Converged after 21 iterations.

Dipole moment: (-31.587059, 1.647072, 0.013151) |e|*Ang

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

Kinetic:       -332.479444
Potential:      +57.588059
External:        +0.000000
XC:             +96.980919
Entropy (-ST):   -3.486617
Local:           -4.622055
--------------------------
Free energy:   -186.019138
Extrapolated:  -184.275829

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45657    1.44180
  0   478     -0.44271    1.38437
  0   479     -0.42512    1.30697
  0   480     -0.39999    1.18927

  1   477     -0.39406    1.16051
  1   478     -0.37490    1.06603
  1   479     -0.36653    1.02429
  1   480     -0.36007    0.99199


Fermi level: -0.36168

No gap

Forces in eV/Ang:
  0 Pd   -0.01146    0.01392    0.01566
  1 Pd    0.00570    0.01581   -0.01759
  2 Pd    0.02735   -0.01652    0.01991
  3 Pd    0.03140   -0.00739    0.01150
  4 Au   -0.00092   -0.00659    0.00186
  5 Au    0.00866   -0.01827    0.01658
  6 Pd    0.00069   -0.00947   -0.00669
  7 Pd   -0.00555   -0.00690   -0.01680
  8 Pd    0.00586    0.00070    0.00246
  9 Pd    0.01006    0.00009    0.01772
 10 Au   -0.02849   -0.02447   -0.00151
 11 Au    0.01625    0.03001    0.00418
 12 Pd   -0.02601    0.00654    0.00156
 13 Au   -0.00875    0.00382    0.02677
 14 Pd    0.01519   -0.01427    0.01713
 15 Pd    0.01125    0.00730    0.02604
 16 Pd   -0.00514   -0.00723   -0.01543
 17 Pd    0.01222   -0.02299    0.00721
 18 Pd    0.02275   -0.01918    0.00501
 19 Pd    0.03939   -0.02427    0.00625
 20 Au    0.00863    0.00272   -0.00821
 21 Pd    0.01581    0.00493   -0.00840
 22 Pd    0.00495    0.01096   -0.01192
 23 Au    0.00157    0.00470   -0.00532
 24 Pd    0.01964   -0.01119    0.00141
 25 Pd   -0.00903   -0.01073   -0.00018
 26 Au   -0.00983   -0.01458   -0.02237
 27 Au   -0.00228    0.02085   -0.00441
 28 Pd   -0.01900    0.02143    0.02066
 29 Pd   -0.03054    0.01521   -0.01195
 30 Pd    0.00911    0.00033    0.01178
 31 Pd    0.00340   -0.02029   -0.00766
 32 Pd    0.01529   -0.00083    0.01688
 33 Pd    0.00399    0.02446   -0.01090
 34 Pd   -0.01988    0.02044    0.03004
 35 Pd   -0.02744    0.02858   -0.01222
 36 Pd   -0.00891   -0.00078   -0.00130
 37 Au    0.00042    0.00856    0.01679
 38 Au    0.00443   -0.01439    0.00541
 39 Pd   -0.00483   -0.00558    0.00586
 40 Pd    0.00999    0.00930    0.00567
 41 Pd    0.00481    0.00585   -0.01492
 42 Pd    0.01323    0.00480    0.00181
 43 Pd   -0.00978   -0.00718   -0.02459
 44 Pd    0.03172   -0.01269   -0.01136
 45 Pd    0.00926   -0.02690   -0.02862
 46 Pd   -0.02796   -0.00401   -0.00611
 47 Pd   -0.02413    0.00635    0.01179
 48 Au   -0.00502   -0.00801   -0.01863
 49 Pd   -0.00896   -0.01820   -0.02361
 50 Au   -0.01400    0.00388   -0.01823
 51 Pd   -0.03863    0.01166    0.01395
 52 Pd   -0.02641    0.01160    0.00921
 53 Pd   -0.00063    0.01071    0.02173
 54 Pd    0.01092    0.01732   -0.00734
 55 Pd   -0.01614    0.00807   -0.01381
 56 Pd    0.00113   -0.02162   -0.01915
 57 Pd   -0.00217   -0.00262    0.02168
 58 Pd   -0.01508   -0.00527   -0.00790
 59 Pd    0.01611    0.00239    0.01545
 60 Pd    0.00997   -0.00848   -0.02495
 61 Pd    0.01890    0.00063   -0.01999
 62 Pd   -0.01452    0.03138    0.01582
 63 Pd   -0.00128    0.00382    0.00219

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    49.099    49.098   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    236.613   236.613   1.1% |
Hamiltonian:                                30.876     0.098   0.0% |
 Atomic:                                     9.448     7.996   0.0% |
  XC Correction:                             1.452     1.452   0.0% |
 Calculate atomic Hamiltonians:             16.327    16.327   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.082     0.082   0.0% |
 XC 3D grid:                                 4.918     4.918   0.0% |
LCAO initialization:                       259.852     0.393   0.0% |
 LCAO eigensolver:                          11.147     0.006   0.0% |
  Calculate projections:                     0.169     0.169   0.0% |
  DenseAtomicCorrection:                     0.177     0.177   0.0% |
  Distribute overlap matrix:                 0.322     0.322   0.0% |
  Orbital Layouts:                           2.575     2.575   0.0% |
  Potential matrix:                          7.774     7.774   0.0% |
  Sum over cells:                            0.125     0.125   0.0% |
 LCAO to grid:                             246.009   246.009   1.1% |
 Set positions (LCAO WFS):                   2.302     0.529   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.316     1.316   0.0% |
  ST tci:                                    0.370     0.370   0.0% |
  mktci:                                     0.083     0.083   0.0% |
PWDescriptor:                                1.204     1.204   0.0% |
Redistribute:                                0.061     0.061   0.0% |
SCF-cycle:                               21360.387   896.421   4.1% |-|
 Davidson:                               18288.921  3633.566  16.5% |------|
  Apply H:                                1621.469  1597.652   7.3% |--|
   HMM T:                                   23.817    23.817   0.1% |
  Subspace diag:                          2963.025     0.039   0.0% |
   calc_h_matrix:                         2079.981   499.177   2.3% ||
    Apply H:                              1580.804  1555.507   7.1% |--|
     HMM T:                                 25.297    25.297   0.1% |
   diagonalize:                            133.981   133.981   0.6% |
   rotate_psi:                             749.024   749.024   3.4% ||
  calc. matrices:                         6482.260  3350.528  15.2% |-----|
   Apply H:                               3131.732  3082.576  14.0% |-----|
    HMM T:                                  49.155    49.155   0.2% |
  diagonalize:                            2107.771  2107.771   9.6% |---|
  rotate_psi:                             1480.831  1480.831   6.7% |--|
 Density:                                 1381.420     0.008   0.0% |
  Atomic density matrices:                   3.517     3.517   0.0% |
  Mix:                                     535.526   535.526   2.4% ||
  Multipole moments:                         0.167     0.167   0.0% |
  Pseudo density:                          842.202   842.195   3.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              736.546     2.841   0.0% |
  Atomic:                                  168.095   131.599   0.6% |
   XC Correction:                           36.496    36.496   0.2% |
  Calculate atomic Hamiltonians:           430.939   430.939   2.0% ||
  Communicate:                               0.116     0.116   0.0% |
  Poisson:                                   1.871     1.871   0.0% |
  XC 3D grid:                              132.684   132.684   0.6% |
 Orthonormalize:                            57.078     0.002   0.0% |
  calc_s_matrix:                             9.210     9.210   0.0% |
  inverse-cholesky:                          2.051     2.051   0.0% |
  projections:                              31.716    31.716   0.1% |
  rotate_psi_s:                             14.099    14.099   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      76.222    76.222   0.3% |
-------------------------------------------------------------------
Total:                                             22014.315 100.0%

Memory usage: 2.08 GiB
Date: Tue Mar 28 00:29:12 2023
