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

User:   lacmarco@node491.cluster
Date:   Mon Mar 27 17:29:27 2023
Arch:   x86_64
Pid:    31225
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 ...

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

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

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.29 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    AAu    Pd     Pd       
                                                            
            Pd     Pd    APd    APd    Pd     Pd            
       Au     Pd    PPd    PPd    Au     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    PPd    PPd    Pd                
                                                            
                Pd    APd    AAu    PPd    Au               
           Pd    PPd    PPd    APd    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     Au     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     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 Au    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 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 Au     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 17:38:00  -241.056465
iter:   2 17:40:59  -224.022564  -1.30  -1.20
iter:   3 17:44:02  -222.220322  -1.39  -1.27
iter:   4 17:47:05  -233.573906  -0.93  -1.30
iter:   5 17:50:12  -206.366874  -0.79  -1.35
iter:   6 17:53:18  -193.261780  -1.82  -1.74
iter:   7 17:56:18  -189.532349  -1.91  -1.80
iter:   8 17:59:22  -188.729279  -2.39  -1.83
iter:   9 18:02:26  -187.669752  -2.11  -1.91
iter:  10 18:05:28  -186.392423  -2.47  -2.02
iter:  11 18:08:34  -186.151998  -3.09  -2.14
iter:  12 18:11:33  -185.963144c -3.12  -2.18
iter:  13 18:14:37  -185.771612c -2.97  -2.24
iter:  14 18:17:36  -185.727856c -3.24  -2.32
iter:  15 18:20:35  -185.703669c -3.52  -2.38
iter:  16 18:23:38  -185.951788c -3.48  -2.46
iter:  17 18:26:43  -185.746372c -3.70  -2.36
iter:  18 18:29:49  -185.668324c -3.93  -2.50
iter:  19 18:32:50  -185.654295c -3.95  -2.63
iter:  20 18:35:54  -185.643059c -4.34  -2.73
iter:  21 18:39:02  -185.634761c -4.37  -2.83
iter:  22 18:42:05  -185.655443c -4.26  -2.94
iter:  23 18:45:07  -185.638742c -4.43  -2.90
iter:  24 18:48:06  -185.618113c -4.76  -3.02
iter:  25 18:51:01  -185.615073c -4.98  -3.28
iter:  26 18:54:00  -185.613980c -5.05  -3.38
iter:  27 18:57:01  -185.613267c -5.40  -3.47
iter:  28 18:59:59  -185.612865c -5.59  -3.53
iter:  29 19:02:59  -185.613516c -5.99  -3.53
iter:  30 19:06:00  -185.612511c -5.84  -3.54
iter:  31 19:09:00  -185.612395c -6.02  -3.65
iter:  32 19:11:58  -185.612408c -6.10  -3.69
iter:  33 19:14:56  -185.612431c -6.35  -3.74
iter:  34 19:17:56  -185.612461c -6.48  -3.79
iter:  35 19:20:54  -185.613413c -6.29  -3.80
iter:  36 19:23:54  -185.612532c -6.30  -3.75
iter:  37 19:26:56  -185.612518c -6.65  -4.02c
iter:  38 19:29:57  -185.612501c -6.87  -4.11c
iter:  39 19:33:00  -185.612529c -7.15  -4.19c
iter:  40 19:36:01  -185.612469c -7.18  -4.26c
iter:  41 19:39:02  -185.612766c -7.11  -4.28c
iter:  42 19:42:12  -185.612522c -7.26  -4.20c
iter:  43 19:45:21  -185.612533c -7.38  -4.43c
iter:  44 19:48:28  -185.612508c -7.65c -4.50c

Converged after 44 iterations.

Dipole moment: (-31.058440, 1.312464, 0.020523) |e|*Ang

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

Kinetic:       -315.513717
Potential:      +41.779983
External:        +0.000000
XC:             +94.350264
Entropy (-ST):   -3.561970
Local:           -4.448053
--------------------------
Free energy:   -187.393493
Extrapolated:  -185.612508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45317    1.45236
  0   478     -0.42914    1.35183
  0   479     -0.42175    1.31905
  0   480     -0.41040    1.26717

  1   477     -0.37847    1.11369
  1   478     -0.36456    1.04462
  1   479     -0.35308    0.98723
  1   480     -0.33697    0.90694


Fermi level: -0.35564

No gap

Forces in eV/Ang:
  0 Au    0.10817    0.18334   -0.41593
  1 Pd    0.06357    0.13605    0.10179
  2 Pd    0.07603    0.13055    0.09053
  3 Pd   -0.30242   -0.17648   -0.05058
  4 Au   -0.28388   -0.18386    0.23440
  5 Pd   -0.10314   -0.12536    0.10343
  6 Pd   -0.21469   -0.04539    0.07931
  7 Pd    0.12020    0.17241    0.08215
  8 Pd    0.07139    0.12835   -0.02494
  9 Pd   -0.26263   -0.26803    0.12115
 10 Pd   -0.13635   -0.23910    0.08143
 11 Au    0.07197   -0.22532   -0.03183
 12 Au    0.14503    0.06720    0.63519
 13 Pd   -0.14961   -0.09880    0.06465
 14 Pd   -0.20414   -0.06517    0.20115
 15 Pd   -0.01680   -0.00618   -0.10425
 16 Pd   -0.16770   -0.22421    0.03583
 17 Au   -0.00558   -0.01199   -0.47087
 18 Au    0.00738    0.14699   -0.62534
 19 Pd    0.14138    0.01413    0.01957
 20 Pd    0.02308    0.01263    0.05348
 21 Pd    0.28022    0.24412   -0.04653
 22 Pd    0.05849    0.01815    0.06461
 23 Pd   -0.18565   -0.02031    0.06907
 24 Au   -0.03099    0.04063    0.00272
 25 Au    0.12450    0.19620    0.01704
 26 Pd    0.34464    0.13140   -0.19862
 27 Pd    0.18348    0.01113   -0.04432
 28 Pd   -0.14749   -0.02373   -0.09165
 29 Pd    0.10003    0.11186   -0.07108
 30 Pd    0.08814    0.03716    0.00814
 31 Pd    0.00886    0.09650    0.20507
 32 Pd   -0.06883    0.09779    0.03804
 33 Au    0.23106   -0.24268   -0.61783
 34 Pd   -0.06629    0.13511    0.02321
 35 Pd    0.07968    0.13312    0.07817
 36 Pd    0.00624    0.02781    0.08398
 37 Pd   -0.10300    0.10299    0.26298
 38 Pd    0.40901    0.00408    0.08259
 39 Pd    0.09957   -0.25649    0.24914
 40 Pd    0.09325   -0.06970   -0.20749
 41 Pd    0.30008   -0.05226   -0.19975
 42 Pd   -0.06149    0.17880   -0.08447
 43 Pd   -0.07804   -0.15435   -0.05328
 44 Pd   -0.04267   -0.09544    0.04085
 45 Pd   -0.00389    0.03825   -0.10577
 46 Pd    0.11706   -0.01553   -0.06814
 47 Pd    0.16255   -0.01086   -0.05170
 48 Pd    0.16949    0.00360    0.04066
 49 Au   -0.19208   -0.00095   -0.41629
 50 Pd   -0.00504   -0.27227    0.07694
 51 Au    0.00467   -0.00741   -0.44865
 52 Pd   -0.04801    0.22041    0.22902
 53 Pd   -0.08068   -0.21874    0.12627
 54 Pd   -0.03374    0.14859    0.36050
 55 Pd   -0.01600   -0.13364    0.23533
 56 Pd   -0.13699    0.01702   -0.08542
 57 Pd   -0.20584    0.08829   -0.17041
 58 Au   -0.22774   -0.03092   -0.01622
 59 Pd   -0.07776    0.22802   -0.19441
 60 Pd    0.05452    0.06700    0.04912
 61 Pd    0.06073   -0.04105    0.19727
 62 Au    0.00665    0.02307    0.44476
 63 Pd   -0.16337   -0.07649    0.03572

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.713089    0.018334    9.958407    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127393    2.470977   10.010179    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547403    0.013055   10.009053    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.928323    2.439724    9.994942    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.348942    3.258110   12.340272    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.948251    0.806588   12.327176    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.518332    3.271957   12.324764    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.133056    0.836365   12.325047    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546939    1.651083   14.631171    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.932302    4.068817   14.645780    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.363695    1.614338   14.641809    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.803290    4.073088   14.630483    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.229361    4.921464   17.014017    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.781132    2.447492   16.956962    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.356915    4.908227   16.970613    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.956885    2.456754   16.940073    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.523031    4.892323   10.003583    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.958007    7.370917    9.952913    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.378067    4.929443    9.937466    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.810232    7.373530   10.001957    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217166    8.192503   12.322180    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.824116    5.758280   12.312180    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.383178    8.193056   12.323293    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.940000    5.731837   12.323740    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.374231    6.557055   14.633937    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.808544    9.029984   14.635370    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.249322    6.566132   14.613803    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.651971    9.011477   14.629233    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.362580   -0.002373   16.941333    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643626    7.383302   16.943390    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.548614    0.003716   16.951312    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796980    7.381766   16.971005    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.370446    0.009779   10.003804    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.819199    2.433104    9.938217    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.858114    0.013511   10.002321    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.291476    2.470684   10.007817    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702896    3.279277   12.325231    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.273207    0.829423   12.343131    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.255759    3.276904   12.325092    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.806050    0.793475   12.341747    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224183    1.631278   14.612917    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.663630    4.090394   14.613690    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696122    1.656128   14.625218    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113232    4.080185   14.628337    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.535534    4.905200   16.954583    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.120647    2.461197   16.939921    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.713977    4.913191   16.943684    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.299762    2.456287   16.945328    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.231807    4.915104   10.004066    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.614414    7.372021    9.958371    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701767    4.887518   10.007694    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121503    7.371375    9.955135    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534999    8.213281   12.339735    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112968    5.711994   12.329460    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049013    8.206099   12.352883    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632023    5.720504   12.340365    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.038688    6.554694   14.625123    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.450568    9.019193   14.616624    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.517026    6.549901   14.632043    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950789    9.033166   14.614224    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.707724    0.006700   16.955409    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.964638    7.368011   16.970225    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.865408    0.002307   16.994973    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.104700    7.364467   16.954070    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:52:54  -196.102157  -1.50
iter:   2 19:55:56  -201.744636  -1.52  -1.83
iter:   3 19:58:59  -191.731849  -1.92  -1.77
iter:   4 20:02:04  -187.136167  -2.57  -1.96
iter:   5 20:05:08  -186.178984  -3.10  -2.28
iter:   6 20:08:17  -186.026150  -3.40  -2.53
iter:   7 20:11:27  -185.969654c -3.53  -2.66
iter:   8 20:14:37  -185.933503c -3.77  -2.76
iter:   9 20:17:49  -185.923950c -3.94  -2.93
iter:  10 20:20:59  -185.921470c -4.66  -3.08
iter:  11 20:24:08  -185.921236c -4.93  -3.13
iter:  12 20:27:14  -185.918845c -4.88  -3.14
iter:  13 20:30:19  -185.915652c -4.97  -3.23
iter:  14 20:33:24  -185.915141c -5.14  -3.36
iter:  15 20:36:28  -185.914505c -5.58  -3.40
iter:  16 20:39:31  -185.914178c -5.72  -3.51
iter:  17 20:42:35  -185.914299c -5.76  -3.56
iter:  18 20:45:38  -185.913514c -5.74  -3.52
iter:  19 20:48:43  -185.912964c -5.93  -3.68
iter:  20 20:51:48  -185.912681c -6.16  -3.77
iter:  21 20:54:53  -185.912817c -6.06  -3.79
iter:  22 20:57:58  -185.912776c -6.27  -3.88
iter:  23 21:01:01  -185.912573c -6.47  -3.94
iter:  24 21:04:05  -185.912728c -6.70  -3.96
iter:  25 21:07:05  -185.912709c -6.87  -4.03c
iter:  26 21:10:06  -185.912652c -6.86  -4.10c
iter:  27 21:13:09  -185.912849c -6.87  -4.13c
iter:  28 21:16:15  -185.912897c -7.11  -4.19c
iter:  29 21:19:23  -185.912813c -7.29  -4.24c
iter:  30 21:22:30  -185.912927c -7.68c -4.27c

Converged after 30 iterations.

Dipole moment: (-31.827727, -1.499670, 0.027602) |e|*Ang

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

Kinetic:       -330.985010
Potential:      +54.768677
External:        +0.000000
XC:             +96.493669
Entropy (-ST):   -3.560163
Local:           -4.410182
--------------------------
Free energy:   -187.693008
Extrapolated:  -185.912927

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45580    1.44506
  0   478     -0.43443    1.35545
  0   479     -0.42533    1.31509
  0   480     -0.41427    1.26443

  1   477     -0.38563    1.12700
  1   478     -0.37276    1.06325
  1   479     -0.35656    0.98231
  1   480     -0.34564    0.92785


Fermi level: -0.36010

No gap

Forces in eV/Ang:
  0 Au    0.02177    0.08129   -0.12898
  1 Pd   -0.01056    0.03900    0.05879
  2 Pd    0.00624    0.04996    0.07899
  3 Pd   -0.04398   -0.02035    0.03236
  4 Au    0.05354   -0.02280   -0.23881
  5 Pd   -0.04785   -0.05998    0.05542
  6 Pd   -0.09871   -0.02719    0.04212
  7 Pd   -0.04240    0.04933   -0.01414
  8 Pd    0.00175   -0.00592    0.01821
  9 Pd   -0.08848   -0.02716    0.09561
 10 Pd   -0.02763   -0.10446    0.06357
 11 Au    0.09525    0.03266    0.13272
 12 Au    0.02360    0.02248    0.20873
 13 Pd   -0.03402   -0.03780    0.00046
 14 Pd   -0.04776   -0.03061    0.05195
 15 Pd   -0.02758   -0.02592   -0.00901
 16 Pd   -0.05108   -0.07395    0.05040
 17 Au   -0.02335    0.05525   -0.16613
 18 Au    0.03868   -0.11439   -0.19263
 19 Pd    0.01504    0.07382    0.00455
 20 Pd    0.07204    0.04349   -0.04347
 21 Pd    0.00239   -0.04567   -0.05500
 22 Pd   -0.02178    0.08530   -0.12808
 23 Pd   -0.02266   -0.00517   -0.09618
 24 Au    0.02753   -0.05263    0.08954
 25 Au    0.04632    0.07831    0.07409
 26 Pd    0.05222   -0.03033    0.09814
 27 Pd   -0.00907    0.03314    0.03147
 28 Pd   -0.03364   -0.03053   -0.01920
 29 Pd    0.02404    0.04742   -0.04676
 30 Pd    0.05242    0.03557   -0.01412
 31 Pd    0.03516    0.01994    0.04471
 32 Pd   -0.03561    0.00036    0.10652
 33 Au   -0.02718    0.04274   -0.14839
 34 Pd    0.04791    0.00231    0.07198
 35 Pd    0.08310    0.02561    0.06164
 36 Pd    0.05013   -0.04386   -0.01014
 37 Pd    0.10986    0.01801   -0.06207
 38 Pd   -0.02222   -0.02952   -0.08371
 39 Pd   -0.01919    0.08856   -0.01280
 40 Pd   -0.01494   -0.03971    0.09863
 41 Pd    0.03413    0.02690    0.11420
 42 Pd    0.02631    0.03390   -0.01748
 43 Pd   -0.02800   -0.04286    0.01961
 44 Pd   -0.03805   -0.03014    0.02060
 45 Pd    0.01668   -0.00374   -0.08378
 46 Pd    0.05439    0.00226   -0.07833
 47 Pd    0.03532    0.01731   -0.08722
 48 Pd    0.05612   -0.04688    0.04880
 49 Au    0.05683   -0.01094   -0.11490
 50 Pd   -0.01708   -0.06004    0.08760
 51 Au   -0.07178   -0.01772   -0.10331
 52 Pd   -0.00140   -0.03081   -0.09585
 53 Pd   -0.09157    0.01515   -0.04475
 54 Pd   -0.04450   -0.09000   -0.10132
 55 Pd    0.08523    0.05007   -0.05399
 56 Pd    0.00089   -0.02027    0.00463
 57 Pd    0.00264    0.02133    0.18071
 58 Au   -0.07074    0.02028    0.11396
 59 Pd   -0.04518    0.06509    0.08998
 60 Pd    0.01936    0.02887   -0.02313
 61 Pd   -0.00792    0.00757    0.04080
 62 Au   -0.02491   -0.02799    0.16513
 63 Pd   -0.06103   -0.00140   -0.02097

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.717361    0.030642    9.936813    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127237    2.477676   10.018572    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549372    0.020915   10.019565    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.918305    2.434486    9.997800    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.350363    3.252470   12.316887    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.941085    0.797670   12.335210    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.503518    3.268104   12.330882    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130203    0.844845   12.324791    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.548319    1.652527   14.632838    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.917863    4.061288   14.658694    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.358288    1.598464   14.650410    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.815351    4.073094   14.645106    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.234451    4.925140   17.048336    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.774777    2.441545   16.958083    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.348091    4.903655   16.979866    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.953459    2.453694   16.937322    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.514430    4.880177   10.009928    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.955249    7.377025    9.926170    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.382605    4.918815    9.905147    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.814284    7.382189   10.002800    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.225770    8.197675   12.318103    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.829019    5.757101   12.305133    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381659    8.203092   12.309741    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.934347    5.730912   12.313903    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.376861    6.551719   14.644202    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.815888    9.042164   14.644108    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.260977    6.564841   14.621723    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.653968    9.015444   14.632093    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.356304   -0.006250   16.937627    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.648023    7.390563   16.936877    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.556054    0.008390   16.949835    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801140    7.385637   16.979497    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.365244    0.011436   10.016592    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.819915    2.433973    9.911071    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.862487    0.016007   10.010921    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.302277    2.475807   10.016145    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.708721    3.274730   12.325460    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284045    0.833180   12.340391    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.259982    3.273602   12.316902    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.805505    0.799346   12.344402    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224018    1.625594   14.620747    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.672484    4.092601   14.623424    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698110    1.662952   14.621827    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108746    4.072743   14.629695    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.530486    4.900183   16.957609    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.122488    2.461402   16.928610    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.722120    4.913193   16.933617    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.306479    2.458083   16.934518    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.241013    4.909813   10.010308    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.617727    7.370757    9.938377    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.699735    4.876166   10.018965    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.113387    7.369230    9.935930    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534046    8.213405   12.332578    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.101183    5.710109   12.326438    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043375    8.198281   12.347274    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641487    5.724012   12.338090    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.036526    6.552662   14.624241    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.447467    9.023086   14.634435    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.505188    6.551705   14.644783    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.944346    9.044364   14.621282    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.710834    0.011102   16.953581    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.964737    7.368197   16.978141    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.862675   -0.000506   17.021170    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.095034    7.363043   16.952267    ( 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 21:27:00  -188.656971  -2.09
iter:   2 21:30:04  -187.689576  -2.22  -2.14
iter:   3 21:33:07  -188.540347  -2.60  -2.24
iter:   4 21:36:11  -186.071822  -3.19  -2.11
iter:   5 21:39:14  -186.003255  -3.99  -2.79
iter:   6 21:42:20  -185.980498c -4.01  -2.95
iter:   7 21:45:23  -185.976949c -4.56  -3.08
iter:   8 21:48:30  -185.969262c -4.46  -3.15
iter:   9 21:51:37  -185.969706c -4.99  -3.31
iter:  10 21:54:45  -185.968731c -5.21  -3.36
iter:  11 21:57:52  -185.968158c -5.61  -3.41
iter:  12 22:01:00  -185.967119c -5.60  -3.48
iter:  13 22:04:07  -185.966827c -5.53  -3.61
iter:  14 22:07:15  -185.966694c -5.84  -3.70
iter:  15 22:10:24  -185.966815c -6.31  -3.74
iter:  16 22:13:33  -185.966660c -6.26  -3.82
iter:  17 22:16:44  -185.967094c -6.10  -3.80
iter:  18 22:19:46  -185.966527c -6.24  -3.84
iter:  19 22:22:53  -185.966370c -6.68  -4.04c
iter:  20 22:26:00  -185.966309c -6.83  -4.13c
iter:  21 22:29:06  -185.966405c -6.86  -4.16c
iter:  22 22:32:11  -185.966259c -6.93  -4.29c
iter:  23 22:35:17  -185.966355c -7.00  -4.29c
iter:  24 22:38:23  -185.966282c -7.45c -4.36c

Converged after 24 iterations.

Dipole moment: (-32.172606, -2.270553, 0.033441) |e|*Ang

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

Kinetic:       -333.449766
Potential:      +56.688805
External:        +0.000000
XC:             +97.056837
Entropy (-ST):   -3.558318
Local:           -4.482999
--------------------------
Free energy:   -187.745442
Extrapolated:  -185.966282

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45899    1.44087
  0   478     -0.44002    1.36136
  0   479     -0.42970    1.31565
  0   480     -0.41686    1.25676

  1   477     -0.39119    1.13349
  1   478     -0.37767    1.06658
  1   479     -0.35981    0.97740
  1   480     -0.34994    0.92816


Fermi level: -0.36433

No gap

Forces in eV/Ang:
  0 Au    0.01123    0.01736   -0.08936
  1 Pd   -0.00765   -0.01264   -0.02900
  2 Pd   -0.01468    0.00653    0.02502
  3 Pd    0.01023    0.00774    0.01116
  4 Au    0.04658    0.05100   -0.02876
  5 Pd    0.00425    0.02504    0.04916
  6 Pd    0.05428    0.01586    0.05465
  7 Pd   -0.05235   -0.05589   -0.01345
  8 Pd   -0.00953   -0.02741   -0.00677
  9 Pd    0.08087    0.03825   -0.06517
 10 Pd    0.02432    0.09726   -0.05097
 11 Au   -0.00720    0.01126    0.01152
 12 Au   -0.01039    0.00211    0.11357
 13 Pd    0.00504   -0.00212    0.01632
 14 Pd    0.01198   -0.01505    0.02745
 15 Pd   -0.00895   -0.01965    0.05444
 16 Pd    0.02149    0.02666    0.02273
 17 Au    0.00174   -0.02078   -0.07873
 18 Au   -0.00293   -0.01267   -0.09038
 19 Pd   -0.02151    0.02873   -0.00874
 20 Pd   -0.00554   -0.01844   -0.00372
 21 Pd   -0.06706   -0.06016    0.00045
 22 Pd   -0.01043    0.02568   -0.03761
 23 Pd    0.03324    0.00310   -0.05901
 24 Au    0.00203    0.01253   -0.02288
 25 Au   -0.04345   -0.07105   -0.03469
 26 Pd   -0.06332   -0.03916    0.07906
 27 Pd   -0.03638   -0.03489   -0.01247
 28 Pd    0.01135   -0.01467    0.08064
 29 Pd   -0.01222    0.00068    0.00658
 30 Pd    0.01120    0.02116    0.04147
 31 Pd    0.02299   -0.00182    0.00855
 32 Pd    0.00708    0.00292    0.07555
 33 Au   -0.01356    0.01248   -0.08854
 34 Pd    0.02445    0.00202    0.04622
 35 Pd    0.01302   -0.02013   -0.01034
 36 Pd   -0.02802   -0.00483    0.03915
 37 Pd    0.06004   -0.02241   -0.05759
 38 Pd   -0.08616   -0.01041    0.00341
 39 Pd   -0.01154    0.07031   -0.02303
 40 Pd   -0.02615    0.00247    0.08117
 41 Pd   -0.08293    0.03036    0.06071
 42 Pd    0.00697   -0.03373   -0.01742
 43 Pd    0.00909    0.03836   -0.01218
 44 Pd   -0.02163    0.00941    0.05427
 45 Pd    0.01357   -0.02597   -0.01043
 46 Pd    0.01079    0.01442   -0.00426
 47 Pd   -0.02089    0.00805   -0.03428
 48 Pd    0.00437   -0.00920    0.00522
 49 Au    0.02459   -0.01437   -0.07652
 50 Pd   -0.00745    0.02458    0.00469
 51 Au   -0.01109   -0.01879   -0.04771
 52 Pd   -0.01722   -0.06567   -0.06014
 53 Pd    0.01059    0.07899   -0.02267
 54 Pd    0.03724   -0.05486   -0.09182
 55 Pd    0.00282    0.03255   -0.04664
 56 Pd    0.02691    0.00887   -0.01375
 57 Pd    0.05433   -0.02409    0.07032
 58 Au    0.05500    0.01688   -0.01802
 59 Pd    0.00692   -0.04545    0.07028
 60 Pd   -0.00115    0.01002   -0.00489
 61 Pd   -0.01315    0.01169    0.01132
 62 Au   -0.00303   -0.01627    0.11890
 63 Pd   -0.01287    0.00842    0.04239

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.720483    0.037179    9.917807    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126604    2.478777   10.018022    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548569    0.024614   10.026029    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.915113    2.433008    9.999692    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.354883    3.256017   12.307972    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.939017    0.797475   12.343922    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.504680    3.268668   12.339580    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123741    0.841464   12.323531    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547940    1.650319   14.632375    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.922069    4.062337   14.655205    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.358953    1.604343   14.647183    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.818304    4.073284   14.650497    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.235408    4.926789   17.075005    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.772795    2.439084   16.960690    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.345953    4.900212   16.986831    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.951323    2.450435   16.942517    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.513683    4.878746   10.014645    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.954641    7.376220    9.906683    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.383588    4.915020    9.881877    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.813595    7.388175   10.002095    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.227684    8.197010   12.316768    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.823833    5.750819   12.302935    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380277    8.209126   12.301700    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.935756    5.730913   12.304384    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377696    6.551904   14.644408    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.813425    9.038147   14.642539    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.258499    6.560461   14.632427    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.651127    9.012457   14.631189    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.355112   -0.009236   16.945750    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.648330    7.393294   16.935440    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.559974    0.012449   16.954420    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.805126    7.387022   16.984001    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.364252    0.012762   10.029484    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.819685    2.434466    9.889538    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.866321    0.017657   10.019029    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.307331    2.475546   10.017688    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.707063    3.272997   12.330645    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.293797    0.832101   12.334068    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.252978    3.271434   12.315395    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.804480    0.808119   12.343686    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.221321    1.623908   14.631632    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.666629    4.096597   14.632444    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.699196    1.661783   14.618338    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108151    4.074414   14.628350    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.526234    4.899386   16.965181    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.124618    2.458549   16.923587    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.726340    4.914840   16.929881    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.306734    2.459504   16.927061    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.245038    4.907219   10.012925    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.620628    7.368671    9.921364    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.698237    4.874464   10.023141    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.109766    7.366330    9.922423    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.531465    8.206714   12.324514    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.098670    5.717901   12.323511    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046050    8.190246   12.336537    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644446    5.728222   12.333068    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.038425    6.553231   14.621903    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.452026    9.021769   14.647063    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.507219    6.554081   14.646180    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.942935    9.043294   14.630710    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.711866    0.013904   16.952725    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.963504    7.369438   16.982773    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.861566   -0.003139   17.045176    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.089893    7.363250   16.957010    ( 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 22:42:52  -186.334068  -2.74
iter:   2 22:45:55  -187.129660  -2.89  -2.53
iter:   3 22:48:58  -186.305377  -3.16  -2.31
iter:   4 22:52:02  -186.001755  -4.08  -2.58
iter:   5 22:55:06  -185.997837c -4.73  -3.22
iter:   6 22:58:10  -185.995285c -4.83  -3.28
iter:   7 23:01:15  -185.992899c -5.08  -3.39
iter:   8 23:04:17  -185.992372c -5.35  -3.55
iter:   9 23:07:20  -185.992763c -5.82  -3.63
iter:  10 23:10:22  -185.993422c -5.69  -3.67
iter:  11 23:13:26  -185.992254c -5.83  -3.58
iter:  12 23:16:30  -185.991926c -6.15  -3.80
iter:  13 23:19:40  -185.991853c -6.37  -3.96
iter:  14 23:22:48  -185.991800c -6.72  -3.98
iter:  15 23:25:55  -185.991832c -6.76  -4.08c
iter:  16 23:29:04  -185.991739c -6.87  -4.14c
iter:  17 23:32:11  -185.991790c -6.79  -4.07c
iter:  18 23:35:19  -185.991665c -6.90  -4.25c
iter:  19 23:38:29  -185.991636c -7.30  -4.36c
iter:  20 23:41:38  -185.991641c -7.26  -4.43c
iter:  21 23:44:49  -185.991646c -7.48c -4.52c

Converged after 21 iterations.

Dipole moment: (-32.508973, -3.191615, 0.034211) |e|*Ang

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

Kinetic:       -337.207999
Potential:      +59.773123
External:        +0.000000
XC:             +97.729502
Entropy (-ST):   -3.552261
Local:           -4.510141
--------------------------
Free energy:   -187.767776
Extrapolated:  -185.991646

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46024    1.43263
  0   478     -0.44366    1.36290
  0   479     -0.43194    1.31097
  0   480     -0.41851    1.24913

  1   477     -0.39456    1.13393
  1   478     -0.37990    1.06135
  1   479     -0.36231    0.97351
  1   480     -0.35281    0.92613


Fermi level: -0.36761

No gap

Forces in eV/Ang:
  0 Au   -0.00536   -0.03474   -0.06343
  1 Pd    0.00835   -0.00389   -0.01221
  2 Pd   -0.00137   -0.02322    0.00659
  3 Pd    0.02487    0.02035    0.01353
  4 Au    0.02275    0.04881   -0.02566
  5 Pd    0.02276    0.03513    0.02971
  6 Pd    0.04915    0.01955    0.00939
  7 Pd   -0.01150   -0.04746   -0.02201
  8 Pd   -0.00773   -0.02832    0.00898
  9 Pd    0.07539    0.05252   -0.03078
 10 Pd    0.02018    0.06022   -0.01574
 11 Au   -0.02127    0.02668    0.01960
 12 Au   -0.01996   -0.01177    0.05904
 13 Pd    0.00668    0.00772    0.03109
 14 Pd    0.01646    0.00278    0.00380
 15 Pd    0.01118    0.00626    0.03145
 16 Pd    0.03284    0.03507    0.00477
 17 Au    0.01291   -0.01285   -0.02826
 18 Au   -0.00072    0.02008   -0.03816
 19 Pd   -0.01618   -0.01005   -0.00554
 20 Pd   -0.01518   -0.06600   -0.00284
 21 Pd   -0.05106   -0.00676   -0.00426
 22 Pd   -0.03094   -0.03222   -0.02576
 23 Pd    0.05274    0.02833   -0.04064
 24 Au   -0.01237    0.00532   -0.02804
 25 Au   -0.02578   -0.06202   -0.01737
 26 Pd   -0.06392   -0.04044    0.02272
 27 Pd    0.00982   -0.02781   -0.01172
 28 Pd    0.02007    0.01326    0.05265
 29 Pd   -0.02004   -0.01589    0.02758
 30 Pd   -0.02131   -0.00840    0.02097
 31 Pd   -0.00600   -0.00457    0.00652
 32 Pd    0.01939    0.00165    0.03594
 33 Au   -0.00111    0.00242   -0.03996
 34 Pd    0.00303   -0.00982    0.01717
 35 Pd   -0.02908   -0.01546   -0.02094
 36 Pd   -0.03694    0.03807    0.03437
 37 Pd   -0.03185   -0.03968    0.00833
 38 Pd   -0.04318   -0.01183    0.02432
 39 Pd    0.02472    0.00446    0.01804
 40 Pd   -0.00164   -0.02613    0.01860
 41 Pd   -0.07835    0.02315    0.00283
 42 Pd   -0.01524   -0.03490   -0.00528
 43 Pd    0.02442    0.05647   -0.00775
 44 Pd    0.01238    0.01558    0.01728
 45 Pd    0.00186   -0.01267    0.01076
 46 Pd   -0.01945    0.00564    0.02584
 47 Pd   -0.02782   -0.00015    0.01300
 48 Pd   -0.03272    0.01152   -0.01048
 49 Au   -0.02349    0.00835   -0.03851
 50 Pd    0.01080    0.02698   -0.01870
 51 Au    0.02925    0.00309   -0.04044
 52 Pd    0.00601   -0.01398   -0.01412
 53 Pd    0.05322    0.03035   -0.00590
 54 Pd    0.03740    0.01947   -0.01957
 55 Pd   -0.06498    0.00448    0.00327
 56 Pd    0.01360    0.02360   -0.01343
 57 Pd    0.02420    0.00730   -0.01461
 58 Au    0.06394   -0.01701   -0.02261
 59 Pd   -0.00883   -0.03730    0.01530
 60 Pd   -0.00331   -0.00625    0.00829
 61 Pd    0.00295   -0.00451    0.00855
 62 Au    0.00765   -0.00085    0.07325
 63 Pd    0.02032    0.00300    0.04750

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.721629    0.036723    9.896919    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127570    2.479893   10.017639    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548423    0.023980   10.031545    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.915854    2.434601   10.003085    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.360512    3.263720   12.295730    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.940306    0.800989   12.353264    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.509662    3.271086   12.345433    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.118931    0.834628   12.319598    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546860    1.645397   14.633942    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.932288    4.069353   14.651838    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.361243    1.612544   14.645336    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.818613    4.077584   14.658548    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.233675    4.926320   17.100544    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.771863    2.438185   16.966582    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.345978    4.898462   16.991763    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.951540    2.449558   16.948724    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.516741    4.881192   10.018408    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.955815    7.375247    9.889951    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.384781    4.914366    9.861186    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.811620    7.390640   10.001154    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.227852    8.187764   12.314954    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.814964    5.747062   12.300036    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374689    8.208511   12.291937    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.943273    5.735059   12.292580    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.376686    6.551641   14.642347    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.810032    9.029612   14.641126    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.250027    6.552317   14.641622    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.651872    9.007936   14.629697    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.356529   -0.009102   16.956060    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.646234    7.393311   16.937810    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.559655    0.013609   16.958992    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.806538    7.387574   16.988282    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.365809    0.013779   10.042352    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.819420    2.435367    9.870287    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.869153    0.017191   10.026409    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.306951    2.474069   10.016744    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702028    3.277201   12.337786    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.294857    0.826361   12.332260    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.244411    3.268138   12.316785    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.807692    0.813430   12.346557    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.219980    1.618161   14.640251    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.654158    4.102096   14.638365    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.697727    1.657327   14.615600    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.110777    4.082201   14.626994    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.525537    4.900489   16.971203    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.126072    2.455581   16.921094    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.726541    4.916317   16.930397    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.303870    2.460386   16.924083    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.243329    4.906916   10.013563    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.618935    7.368915    9.905347    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.698914    4.875774   10.024122    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.111201    7.365293    9.907588    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.531269    8.201993   12.317740    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.103463    5.725156   12.320816    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051587    8.188527   12.328181    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.637604    5.731279   12.331082    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.040843    6.556605   14.618868    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.456891    9.023151   14.653314    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.515410    6.552757   14.645915    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.939777    9.039390   14.638120    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.712351    0.014853   16.953260    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.963480    7.369274   16.987297    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.861751   -0.004840   17.070340    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.089199    7.363540   16.965601    ( 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 23:49:16  -186.479303  -2.66
iter:   2 23:52:18  -186.408387  -2.86  -2.47
iter:   3 23:55:20  -186.491422c -3.33  -2.59
iter:   4 23:58:21  -186.025774c -3.86  -2.46
iter:   5 00:01:21  -186.014374c -4.74  -3.07
iter:   6 00:04:21  -186.009343c -4.68  -3.22
iter:   7 00:07:21  -186.008343c -5.07  -3.37
iter:   8 00:10:21  -186.007562c -5.28  -3.49
iter:   9 00:13:23  -186.007257c -5.73  -3.59
iter:  10 00:16:25  -186.007134c -5.63  -3.69
iter:  11 00:19:25  -186.007130c -5.92  -3.86
iter:  12 00:22:25  -186.007142c -6.27  -3.81
iter:  13 00:25:27  -186.006897c -6.51  -3.94
iter:  14 00:28:35  -186.006685c -6.56  -4.06c
iter:  15 00:31:43  -186.006608c -6.61  -4.08c
iter:  16 00:34:46  -186.006543c -6.92  -4.29c
iter:  17 00:37:51  -186.006490c -7.21  -4.39c
iter:  18 00:40:54  -186.006605c -7.22  -4.44c
iter:  19 00:43:58  -186.006505c -7.35  -4.35c
iter:  20 00:47:02  -186.006470c -7.44c -4.60c

Converged after 20 iterations.

Dipole moment: (-32.320883, -3.590591, 0.036507) |e|*Ang

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

Kinetic:       -341.206436
Potential:      +63.038512
External:        +0.000000
XC:             +98.452814
Entropy (-ST):   -3.546098
Local:           -4.518312
--------------------------
Free energy:   -187.779519
Extrapolated:  -186.006470

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46093    1.42506
  0   478     -0.44601    1.36204
  0   479     -0.43367    1.30728
  0   480     -0.41996    1.24397

  1   477     -0.39684    1.13259
  1   478     -0.38089    1.05358
  1   479     -0.36485    0.97345
  1   480     -0.35449    0.92180


Fermi level: -0.37016

No gap

Forces in eV/Ang:
  0 Au   -0.00997   -0.02206   -0.01419
  1 Pd    0.00017   -0.00256    0.02900
  2 Pd    0.01310   -0.01852    0.00541
  3 Pd    0.01812    0.00742    0.00513
  4 Au    0.00998    0.01063    0.01509
  5 Pd    0.01490    0.01376   -0.00017
  6 Pd    0.00671    0.00388   -0.01046
  7 Pd    0.00840   -0.01402   -0.01617
  8 Pd   -0.00685    0.00497    0.01125
  9 Pd    0.02321   -0.00677   -0.00582
 10 Pd    0.00598    0.01850    0.01740
 11 Au   -0.02247   -0.02042   -0.00023
 12 Au   -0.01427   -0.01258    0.01207
 13 Pd    0.00849    0.00409    0.02532
 14 Pd    0.01170    0.01881   -0.00063
 15 Pd    0.01123    0.01687   -0.01114
 16 Pd    0.02200    0.01924   -0.01602
 17 Au    0.00882   -0.00275   -0.01129
 18 Au    0.00085    0.03022   -0.01949
 19 Pd   -0.00337   -0.03094   -0.01832
 20 Pd   -0.00304   -0.03744    0.00827
 21 Pd   -0.01236    0.01853   -0.00868
 22 Pd   -0.01859   -0.02724   -0.00441
 23 Pd    0.02925    0.02543   -0.01931
 24 Au   -0.00908    0.02200   -0.01175
 25 Au    0.00055   -0.02163   -0.02219
 26 Pd   -0.01287   -0.00102   -0.00611
 27 Pd    0.02502   -0.01430    0.00834
 28 Pd    0.00975    0.01741   -0.00707
 29 Pd   -0.00700   -0.01601    0.01081
 30 Pd   -0.01972   -0.02574   -0.01470
 31 Pd   -0.02441   -0.01012    0.00178
 32 Pd    0.01575    0.00094   -0.00093
 33 Au    0.01124   -0.01299    0.00668
 34 Pd   -0.01288   -0.00337   -0.01467
 35 Pd   -0.02651   -0.00334    0.00790
 36 Pd   -0.01844    0.03378    0.00295
 37 Pd   -0.03949   -0.01401    0.02393
 38 Pd    0.00611   -0.00947    0.01890
 39 Pd    0.01790   -0.01926    0.02296
 40 Pd    0.00829   -0.00450   -0.00345
 41 Pd   -0.00465   -0.00792   -0.01376
 42 Pd   -0.01200    0.00595   -0.00011
 43 Pd   -0.00171    0.01224    0.00967
 44 Pd    0.02159    0.00349   -0.01952
 45 Pd   -0.01065    0.01361   -0.00275
 46 Pd   -0.03072   -0.00213    0.00988
 47 Pd   -0.01386   -0.00543    0.02435
 48 Pd   -0.02678    0.01381   -0.01225
 49 Au   -0.01058    0.00840    0.00874
 50 Pd    0.00543    0.02193   -0.00285
 51 Au    0.01651    0.01124   -0.01673
 52 Pd    0.00855    0.00836    0.01670
 53 Pd    0.02978   -0.00564   -0.00497
 54 Pd    0.00876    0.03496    0.01669
 55 Pd   -0.04567   -0.01076    0.01700
 56 Pd    0.00023    0.01874   -0.00342
 57 Pd   -0.00549   -0.00098   -0.02412
 58 Au    0.00564   -0.00051   -0.01181
 59 Pd   -0.00871   -0.01860   -0.01160
 60 Pd   -0.00901   -0.01115    0.00273
 61 Pd    0.00961   -0.00821    0.00225
 62 Au    0.00865    0.00304    0.01299
 63 Pd    0.03001    0.00007    0.00082

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    40.389    40.389   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    249.886   249.886   0.9% |
Hamiltonian:                                27.738     0.115   0.0% |
 Atomic:                                     5.057     3.334   0.0% |
  XC Correction:                             1.723     1.723   0.0% |
 Calculate atomic Hamiltonians:             16.956    16.956   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.072     0.072   0.0% |
 XC 3D grid:                                 5.534     5.534   0.0% |
LCAO initialization:                       282.146     0.401   0.0% |
 LCAO eigensolver:                          12.438     0.003   0.0% |
  Calculate projections:                     0.219     0.219   0.0% |
  DenseAtomicCorrection:                     0.168     0.168   0.0% |
  Distribute overlap matrix:                 0.312     0.312   0.0% |
  Orbital Layouts:                           2.775     2.775   0.0% |
  Potential matrix:                          8.865     8.865   0.0% |
  Sum over cells:                            0.096     0.096   0.0% |
 LCAO to grid:                             266.194   266.194   1.0% |
 Set positions (LCAO WFS):                   3.112     0.700   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.801     1.801   0.0% |
  ST tci:                                    0.498     0.498   0.0% |
  mktci:                                     0.108     0.108   0.0% |
PWDescriptor:                                0.743     0.743   0.0% |
Redistribute:                                0.054     0.054   0.0% |
SCF-cycle:                               25612.774   810.400   3.1% ||
 Davidson:                               22589.480  5068.566  19.3% |-------|
  Apply H:                                1516.921  1489.878   5.7% |-|
   HMM T:                                   27.043    27.043   0.1% |
  Subspace diag:                          3549.379     0.041   0.0% |
   calc_h_matrix:                         2283.802   725.608   2.8% ||
    Apply H:                              1558.194  1527.591   5.8% |-|
     HMM T:                                 30.603    30.603   0.1% |
   diagonalize:                             61.614    61.614   0.2% |
   rotate_psi:                            1203.920  1203.920   4.6% |-|
  calc. matrices:                         7743.754  4711.704  17.9% |------|
   Apply H:                               3032.051  2977.239  11.3% |----|
    HMM T:                                  54.811    54.811   0.2% |
  diagonalize:                            2226.471  2226.471   8.5% |--|
  rotate_psi:                             2484.389  2484.389   9.4% |---|
 Density:                                 1385.198     0.008   0.0% |
  Atomic density matrices:                   2.908     2.908   0.0% |
  Mix:                                     533.855   533.855   2.0% ||
  Multipole moments:                         0.188     0.188   0.0% |
  Pseudo density:                          848.240   848.232   3.2% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              745.809     3.151   0.0% |
  Atomic:                                  111.854    64.726   0.2% |
   XC Correction:                           47.128    47.128   0.2% |
  Calculate atomic Hamiltonians:           478.769   478.769   1.8% ||
  Communicate:                               0.205     0.205   0.0% |
  Poisson:                                   1.966     1.966   0.0% |
  XC 3D grid:                              149.863   149.863   0.6% |
 Orthonormalize:                            81.888     0.003   0.0% |
  calc_s_matrix:                            13.376    13.376   0.1% |
  inverse-cholesky:                          1.019     1.019   0.0% |
  projections:                              44.871    44.871   0.2% |
  rotate_psi_s:                             22.619    22.619   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      91.211    91.211   0.3% |
-------------------------------------------------------------------
Total:                                             26304.944 100.0%

Memory usage: 2.08 GiB
Date: Tue Mar 28 00:47:52 2023
