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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 18:13:00 2023
Arch:   x86_64
Pid:    100791
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: 251.42 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               
                 Au     Pd    PPd    PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Pd     Au    PPd    PPd    Au     Pd                 
                          Au     Pd     Au     Pd           
               Pd    APd    PAu    PPd    Pd                
                                                            
                Au    PPd    PPd    PAu    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Au     Pd     Au     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 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 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 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Au     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 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 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     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 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:20:07  -239.963790
iter:   2 18:22:32  -224.166236  -1.32  -1.20
iter:   3 18:25:00  -247.172698  -1.24  -1.26
iter:   4 18:27:26  -206.296335  -1.15  -1.23
iter:   5 18:29:48  -199.132626  -0.79  -1.42
iter:   6 18:32:15  -190.737093  -1.90  -1.74
iter:   7 18:34:40  -188.026452  -2.29  -1.80
iter:   8 18:37:06  -186.972589  -2.16  -1.86
iter:   9 18:39:33  -188.947327  -2.10  -1.93
iter:  10 18:41:59  -185.659088  -2.71  -1.94
iter:  11 18:44:26  -185.489882  -3.14  -2.08
iter:  12 18:46:53  -185.370808c -3.04  -2.14
iter:  13 18:49:21  -185.314524c -3.09  -2.25
iter:  14 18:51:44  -185.241538c -3.41  -2.40
iter:  15 18:54:10  -185.456761c -3.49  -2.49
iter:  16 18:56:35  -185.204689c -3.63  -2.44
iter:  17 18:58:56  -185.088905c -3.65  -2.59
iter:  18 19:01:18  -185.056418c -3.93  -2.81
iter:  19 19:03:41  -185.045516c -4.14  -2.94
iter:  20 19:06:03  -185.040732c -4.69  -3.03
iter:  21 19:08:25  -185.049778c -4.54  -3.10
iter:  22 19:10:46  -185.043034c -4.84  -3.03
iter:  23 19:13:03  -185.035290c -4.96  -3.15
iter:  24 19:15:18  -185.034206c -5.41  -3.25
iter:  25 19:17:38  -185.034456c -5.44  -3.28
iter:  26 19:19:57  -185.034846c -5.46  -3.35
iter:  27 19:22:10  -185.035132c -5.49  -3.42
iter:  28 19:24:26  -185.036540c -5.68  -3.44
iter:  29 19:26:42  -185.034690c -5.99  -3.48
iter:  30 19:29:06  -185.034459c -6.14  -3.61
iter:  31 19:31:26  -185.034682c -6.07  -3.67
iter:  32 19:33:48  -185.034813c -6.07  -3.78
iter:  33 19:36:01  -185.034489c -6.50  -3.84
iter:  34 19:38:14  -185.035110c -6.51  -3.87
iter:  35 19:40:28  -185.034453c -6.68  -3.83
iter:  36 19:42:48  -185.034186c -6.74  -3.99
iter:  37 19:44:53  -185.034162c -6.96  -4.02c
iter:  38 19:46:54  -185.034050c -7.28  -4.10c
iter:  39 19:48:59  -185.033832c -7.21  -4.13c
iter:  40 19:51:22  -185.034156c -6.76  -4.13c
iter:  41 19:53:51  -185.033615c -6.98  -4.09c
iter:  42 19:56:19  -185.033462c -7.49c -4.32c

Converged after 42 iterations.

Dipole moment: (-31.194039, 0.153679, 0.008505) |e|*Ang

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

Kinetic:       -314.209137
Potential:      +42.144994
External:        +0.000000
XC:             +93.250239
Entropy (-ST):   -3.544094
Local:           -4.447511
--------------------------
Free energy:   -186.805509
Extrapolated:  -185.033462

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44421    1.42385
  0   478     -0.43693    1.39353
  0   479     -0.42224    1.32973
  0   480     -0.40751    1.26258

  1   477     -0.37616    1.11164
  1   478     -0.37049    1.08355
  1   479     -0.35562    1.00939
  1   480     -0.34213    0.94202


Fermi level: -0.35374

No gap

Forces in eV/Ang:
  0 Au    0.09440   -0.16619   -0.50487
  1 Pd    0.15142    0.03995   -0.12737
  2 Pd    0.04663   -0.03375   -0.05396
  3 Au   -0.20724   -0.01049   -0.44067
  4 Pd   -0.25206    0.16999    0.05550
  5 Pd   -0.01571   -0.04103    0.10195
  6 Pd    0.12795   -0.09191    0.20765
  7 Pd    0.14030    0.04290    0.27869
  8 Pd   -0.13592    0.03480   -0.05456
  9 Pd   -0.25363    0.15377   -0.02900
 10 Au   -0.13211   -0.22411    0.00424
 11 Au   -0.00214    0.26859    0.20885
 12 Pd   -0.07468    0.03689    0.05835
 13 Pd    0.10105   -0.05401    0.15876
 14 Pd   -0.08577    0.08261    0.03208
 15 Pd   -0.12490    0.02829    0.03018
 16 Pd    0.03448    0.05411   -0.06629
 17 Pd    0.04287   -0.14797   -0.06025
 18 Pd   -0.02020    0.29291    0.05124
 19 Pd   -0.02152   -0.14143   -0.04195
 20 Au    0.02526   -0.01938    0.01799
 21 Pd   -0.18035    0.13951   -0.05687
 22 Pd    0.01394   -0.14983    0.21781
 23 Pd    0.26001   -0.11058    0.09056
 24 Pd   -0.09808    0.08320   -0.04226
 25 Pd    0.03886   -0.02643   -0.08020
 26 Pd    0.06539    0.08341    0.07513
 27 Pd    0.00836   -0.09728    0.09563
 28 Pd   -0.00427   -0.08796    0.03711
 29 Pd   -0.10686    0.14271   -0.08324
 30 Pd    0.11861   -0.01280   -0.07019
 31 Pd    0.07137   -0.09357   -0.07408
 32 Pd    0.00297   -0.20851    0.03346
 33 Au   -0.12273   -0.07875   -0.64236
 34 Pd   -0.11382   -0.17878   -0.10869
 35 Au    0.10799    0.02650   -0.84941
 36 Au    0.27568   -0.09424    0.23484
 37 Pd   -0.02492   -0.21661    0.38644
 38 Au   -0.09695    0.12686    0.25121
 39 Pd   -0.09912   -0.22318    0.09715
 40 Pd    0.21181   -0.21598    0.10956
 41 Pd    0.04567    0.01742    0.10902
 42 Pd    0.02185    0.00329   -0.07368
 43 Pd    0.20820   -0.10708    0.11027
 44 Pd    0.15258   -0.00823   -0.06827
 45 Pd    0.14666   -0.01941   -0.04981
 46 Au    0.00278   -0.00947    0.40611
 47 Pd   -0.12364   -0.02804   -0.04503
 48 Pd   -0.00914    0.29493   -0.10721
 49 Pd    0.06157   -0.03329   -0.02541
 50 Pd    0.00039    0.18509   -0.19378
 51 Pd   -0.08527    0.06701   -0.14163
 52 Au    0.08507    0.19274    0.01005
 53 Au   -0.00359    0.01524   -0.00021
 54 Pd   -0.09123    0.11842    0.03489
 55 Pd   -0.07405    0.21069    0.06073
 56 Pd   -0.08727    0.17478   -0.00939
 57 Pd    0.00568   -0.08113    0.11481
 58 Pd    0.10676   -0.03628    0.21724
 59 Pd   -0.04635   -0.03079   -0.04597
 60 Au   -0.00066    0.00196    0.43295
 61 Pd   -0.06100   -0.12103   -0.08596
 62 Pd   -0.12153   -0.02164   -0.06375
 63 Pd    0.08845    0.13410   -0.10685

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.711712   -0.016619    9.949513    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136178    2.461367    9.987263    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.544463   -0.003375    9.994604    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.937841    2.456323    9.955933    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.352123    3.293495   12.322382    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956994    0.815021   12.327027    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.552596    3.267305   12.337597    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.135067    0.823414   12.344702    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526209    1.641728   14.628209    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.933202    4.110997   14.630765    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.364118    1.615837   14.634089    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.795880    4.122479   14.654550    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.207390    4.918433   16.956333    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.806199    2.451971   16.966374    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.368753    4.923005   16.953705    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.946075    2.460201   16.953516    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543249    4.920155    9.993371    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.962852    7.357319    9.993975    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375310    4.944035   10.005124    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793942    7.357973    9.995805    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.217384    8.189302   12.318631    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.778059    5.747819   12.311146    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378723    8.176258   12.338614    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.984566    5.722810   12.325888    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.367521    6.561312   14.629439    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.799979    9.007721   14.625645    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.221397    6.561333   14.641178    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634459    9.000636   14.643229    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.376902   -0.008796   16.954209    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.622937    7.386387   16.942173    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.551662   -0.001280   16.943479    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.803231    7.362760   16.943090    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377626   -0.020851   10.003346    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.783821    2.449497    9.935764    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.853361   -0.017878    9.989131    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.294306    2.460022    9.915059    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.729840    3.267072   12.340316    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281015    0.797463   12.355477    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.205163    3.289182   12.341954    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786182    0.796806   12.326547    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.236039    1.616650   14.644622    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.638190    4.097362   14.644567    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704456    1.638577   14.626297    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.141856    4.084912   14.644692    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.555058    4.913921   16.943671    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.135702    2.455431   16.945517    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.702550    4.913797   16.991109    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.271143    2.454568   16.945995    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213945    4.944237    9.989279    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.639779    7.368788    9.997459    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702311    4.933253    9.980622    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.112509    7.378817    9.985837    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.548308    8.210514   12.317837    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.120677    5.735392   12.316812    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043264    8.203082   12.320322    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.626218    5.754937   12.322905    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043660    6.570471   14.632726    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471719    9.002252   14.645146    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.550477    6.549364   14.655390    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953930    9.007285   14.629068    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702206    0.000196   16.993793    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.952465    7.360013   16.941902    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.852590   -0.002164   16.944123    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.129881    7.385526   16.939813    ( 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 20:01:05  -197.197959  -1.59
iter:   2 20:03:32  -234.478378  -1.25  -1.80
iter:   3 20:06:01  -189.126115  -1.93  -1.51
iter:   4 20:08:25  -185.797817  -2.45  -2.13
iter:   5 20:10:51  -185.473268  -3.07  -2.44
iter:   6 20:13:17  -185.477697c -3.24  -2.60
iter:   7 20:15:47  -185.414244c -3.70  -2.58
iter:   8 20:18:16  -185.328298c -3.74  -2.67
iter:   9 20:20:43  -185.299667c -4.06  -2.84
iter:  10 20:23:12  -185.293904c -4.44  -3.02
iter:  11 20:25:39  -185.289544c -4.99  -3.10
iter:  12 20:28:04  -185.288820c -5.03  -3.18
iter:  13 20:30:33  -185.284725c -4.63  -3.22
iter:  14 20:32:59  -185.288196c -5.20  -3.32
iter:  15 20:35:30  -185.283610c -5.16  -3.34
iter:  16 20:37:56  -185.281942c -5.66  -3.44
iter:  17 20:40:26  -185.281492c -5.65  -3.59
iter:  18 20:42:57  -185.280971c -5.90  -3.63
iter:  19 20:45:26  -185.280787c -6.11  -3.80
iter:  20 20:47:54  -185.281737c -5.98  -3.79
iter:  21 20:50:22  -185.280834c -6.29  -3.83
iter:  22 20:52:52  -185.281097c -6.26  -3.91
iter:  23 20:55:16  -185.280999c -6.51  -4.09c
iter:  24 20:57:38  -185.281138c -6.79  -4.21c
iter:  25 21:00:10  -185.281098c -7.15  -4.25c
iter:  26 21:02:39  -185.281292c -7.16  -4.32c
iter:  27 21:05:08  -185.281066c -7.24  -4.29c
iter:  28 21:07:36  -185.281274c -7.12  -4.29c
iter:  29 21:10:08  -185.281265c -7.52c -4.50c

Converged after 29 iterations.

Dipole moment: (-32.301127, 2.868352, 0.019613) |e|*Ang

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

Kinetic:       -322.626544
Potential:      +48.539113
External:        +0.000000
XC:             +95.063105
Entropy (-ST):   -3.543366
Local:           -4.485256
--------------------------
Free energy:   -187.052948
Extrapolated:  -185.281265

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44698    1.41337
  0   478     -0.44152    1.39050
  0   479     -0.42707    1.32761
  0   480     -0.41316    1.26418

  1   477     -0.38353    1.12183
  1   478     -0.37664    1.08776
  1   479     -0.35926    1.00108
  1   480     -0.34393    0.92460


Fermi level: -0.35904

No gap

Forces in eV/Ang:
  0 Au    0.01816   -0.04272   -0.12552
  1 Pd    0.00671    0.01752   -0.00306
  2 Pd    0.01260   -0.04580    0.01222
  3 Au   -0.01140   -0.00066   -0.20003
  4 Pd   -0.01528   -0.04752   -0.08138
  5 Pd   -0.00965    0.02890   -0.05547
  6 Pd    0.10813   -0.02578   -0.03197
  7 Pd    0.00930   -0.07887   -0.05301
  8 Pd   -0.01441   -0.03762    0.04691
  9 Pd    0.00376    0.00397    0.04357
 10 Au    0.02164    0.08219    0.07480
 11 Au   -0.10375   -0.02246    0.11158
 12 Pd   -0.00444    0.02858    0.09547
 13 Pd   -0.00570   -0.03369    0.03273
 14 Pd   -0.05730    0.02001    0.02806
 15 Pd   -0.01333    0.01278   -0.02874
 16 Pd    0.00900    0.04055    0.02820
 17 Pd   -0.00779   -0.05233    0.01732
 18 Pd   -0.00503    0.04711    0.00457
 19 Pd    0.00820   -0.00661   -0.02082
 20 Au   -0.03156    0.02731   -0.05903
 21 Pd   -0.00712    0.03809    0.02086
 22 Pd    0.03224    0.02773   -0.03180
 23 Pd   -0.04696    0.02812    0.04227
 24 Pd   -0.01998    0.05897    0.04376
 25 Pd   -0.03848    0.00893    0.09681
 26 Pd    0.00426    0.03554    0.01482
 27 Pd   -0.03027   -0.02447    0.03080
 28 Pd   -0.00512   -0.02043    0.06451
 29 Pd   -0.02470    0.03390   -0.00641
 30 Pd    0.02778    0.00393   -0.06255
 31 Pd   -0.00198   -0.01538   -0.06741
 32 Pd   -0.03742   -0.06570    0.02688
 33 Au   -0.01911    0.02016   -0.19270
 34 Pd    0.01199   -0.02560   -0.04033
 35 Au    0.01378    0.02154   -0.22823
 36 Au   -0.09657   -0.03309   -0.17680
 37 Pd    0.08061    0.07544   -0.13195
 38 Au   -0.00941   -0.07602   -0.19591
 39 Pd   -0.04799    0.09704   -0.04217
 40 Pd   -0.03419   -0.01978    0.07217
 41 Pd    0.10585    0.06845    0.12732
 42 Pd    0.02085   -0.08084    0.16425
 43 Pd   -0.00685    0.07388    0.16572
 44 Pd    0.03570   -0.00805    0.03384
 45 Pd    0.02995   -0.02755   -0.02082
 46 Au    0.02668    0.03593    0.18446
 47 Pd   -0.01876   -0.01461   -0.01494
 48 Pd    0.00730    0.04002    0.00068
 49 Pd    0.01643    0.00246   -0.02669
 50 Pd   -0.00910    0.04173   -0.03248
 51 Pd   -0.01637    0.01458   -0.03467
 52 Au   -0.01455   -0.14729   -0.03701
 53 Au    0.07841    0.08343    0.01129
 54 Pd    0.01067    0.01693    0.02681
 55 Pd   -0.00388   -0.00649    0.02021
 56 Pd    0.02397   -0.03073    0.06097
 57 Pd    0.00841   -0.07867    0.03440
 58 Pd   -0.02832    0.01197   -0.01669
 59 Pd    0.06333   -0.04287    0.16982
 60 Au    0.00251   -0.02505    0.17868
 61 Pd    0.01237    0.00184   -0.02444
 62 Pd   -0.02829   -0.03174   -0.00184
 63 Pd    0.00599    0.01855   -0.03715

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.715463   -0.024433    9.926255    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.139674    2.464060    9.984612    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.546724   -0.009137    9.995001    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.932806    2.456058    9.925460    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.345840    3.291229   12.314236    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955624    0.817528   12.322636    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.567073    3.262742   12.337762    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.138653    0.815321   12.343788    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.522127    1.638129   14.632496    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.929032    4.114228   14.635140    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.364159    1.621021   14.642577    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.784175    4.124818   14.670879    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205538    4.922315   16.968126    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.807388    2.447205   16.972929    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.360756    4.926751   16.957441    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.942315    2.462151   16.950831    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544885    4.925695    9.995341    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.962752    7.348755    9.994831    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.374378    4.954637   10.006565    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794474    7.354669    9.992703    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.214292    8.192022   12.312320    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.773992    5.754629   12.312462    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382601    8.176663   12.338982    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.983994    5.723970   12.332281    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.363498    6.569450   14.633595    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796356    9.008247   14.635079    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223060    6.566840   14.644205    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631206    8.996123   14.648423    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.376249   -0.012687   16.962135    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.618225    7.392783   16.939945    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.556934   -0.001070   16.935175    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804301    7.359336   16.934168    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.373473   -0.032015   10.006974    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.779450    2.450338    9.902464    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.852649   -0.023994    9.982628    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.297811    2.462924    9.874013    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.723972    3.261644   12.324687    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.289629    0.802024   12.347636    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.202349    3.282931   12.324472    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.778990    0.803677   12.323564    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.236030    1.610514   14.654721    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.650920    4.105376   14.660859    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.707197    1.629546   14.643432    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.144856    4.091281   14.665325    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.561835    4.912867   16.946240    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.141726    2.451981   16.942273    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.705601    4.917666   17.019206    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.266795    2.452418   16.943500    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214600    4.954078    9.987414    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.642741    7.368461    9.993998    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701294    4.941297    9.973461    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.109125    7.381670    9.979374    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.548212    8.197441   12.313858    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.129429    5.745050   12.318077    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.042811    8.207130   12.323968    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.624441    5.758023   12.326278    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.044775    6.570180   14.639411    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472768    8.991936   14.651093    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.549225    6.550053   14.657446    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.960212    9.001907   14.647332    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702476   -0.002586   17.021726    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.952752    7.358029   16.937597    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.847207   -0.006125   16.942762    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.132156    7.390040   16.933700    ( 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 21:13:42  -188.775921  -2.22
iter:   2 21:16:11  -206.307534  -1.75  -2.06
iter:   3 21:18:39  -186.573102  -2.29  -1.71
iter:   4 21:21:05  -185.467291  -2.92  -2.38
iter:   5 21:23:37  -185.375348  -3.63  -2.75
iter:   6 21:26:09  -185.350668c -3.94  -2.93
iter:   7 21:28:40  -185.344022c -4.70  -3.08
iter:   8 21:31:22  -185.338543c -4.58  -3.17
iter:   9 21:33:53  -185.336331c -4.84  -3.30
iter:  10 21:36:26  -185.336698c -5.30  -3.44
iter:  11 21:38:59  -185.337944c -5.55  -3.43
iter:  12 21:41:28  -185.334654c -5.68  -3.43
iter:  13 21:43:55  -185.334060c -5.51  -3.61
iter:  14 21:46:26  -185.333792c -5.96  -3.73
iter:  15 21:48:57  -185.333587c -6.27  -3.80
iter:  16 21:51:28  -185.333419c -6.27  -3.83
iter:  17 21:54:01  -185.337842c -5.76  -3.84
iter:  18 21:56:30  -185.333230c -5.88  -3.53
iter:  19 21:59:00  -185.333214c -6.52  -4.08c
iter:  20 22:01:30  -185.333220c -6.85  -4.25c
iter:  21 22:04:05  -185.333218c -7.29  -4.35c
iter:  22 22:06:36  -185.333239c -7.24  -4.41c
iter:  23 22:09:07  -185.333593c -6.97  -4.50c
iter:  24 22:11:37  -185.333282c -7.50c -4.25c

Converged after 24 iterations.

Dipole moment: (-32.657848, 4.913588, 0.025722) |e|*Ang

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

Kinetic:       -327.688709
Potential:      +52.676299
External:        +0.000000
XC:             +95.981811
Entropy (-ST):   -3.543318
Local:           -4.531024
--------------------------
Free energy:   -187.104941
Extrapolated:  -185.333282

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45114    1.41243
  0   478     -0.44456    1.38479
  0   479     -0.43016    1.32180
  0   480     -0.41704    1.26180

  1   477     -0.38895    1.12692
  1   478     -0.38137    1.08947
  1   479     -0.36309    0.99828
  1   480     -0.34645    0.91528


Fermi level: -0.36343

No gap

Forces in eV/Ang:
  0 Au   -0.00969    0.00491   -0.05677
  1 Pd   -0.02195   -0.00101   -0.00037
  2 Pd   -0.00316   -0.01361   -0.02582
  3 Au    0.03544   -0.00053   -0.11956
  4 Pd    0.07227   -0.03528   -0.08446
  5 Pd    0.00572    0.03068   -0.03015
  6 Pd   -0.04265    0.00531   -0.03230
  7 Pd   -0.04345   -0.00846   -0.06194
  8 Pd    0.01929   -0.01641   -0.01899
  9 Pd    0.03155   -0.01436    0.00563
 10 Au    0.01528    0.01159    0.01377
 11 Au    0.04473   -0.03552   -0.05565
 12 Pd    0.00664    0.00895    0.07349
 13 Pd   -0.02529   -0.00869    0.04750
 14 Pd   -0.02100    0.00093    0.06266
 15 Pd    0.02286    0.00196    0.00662
 16 Pd   -0.00636    0.00956    0.02487
 17 Pd   -0.00969    0.00419    0.00032
 18 Pd    0.00575   -0.03424   -0.00418
 19 Pd    0.00965    0.01996   -0.03983
 20 Au    0.00598    0.00231    0.00342
 21 Pd    0.02836   -0.05563    0.07224
 22 Pd   -0.02232    0.06918   -0.04498
 23 Pd   -0.01901    0.01152    0.03855
 24 Pd    0.00936    0.00112    0.00873
 25 Pd   -0.03085    0.01020    0.05525
 26 Pd   -0.02345   -0.03115   -0.02688
 27 Pd    0.00575    0.03536   -0.04203
 28 Pd   -0.00424    0.00764    0.04872
 29 Pd    0.00534   -0.01396    0.03840
 30 Pd   -0.00796    0.00584    0.00398
 31 Pd   -0.01814    0.00284   -0.00420
 32 Pd   -0.01422    0.01467   -0.00509
 33 Au    0.00014    0.01483   -0.10289
 34 Pd    0.02860    0.02275   -0.00215
 35 Au   -0.01524    0.00208   -0.13179
 36 Au   -0.01566    0.03300   -0.03393
 37 Pd    0.01557    0.00947   -0.11512
 38 Au   -0.01749   -0.02137   -0.05768
 39 Pd    0.03298    0.05648   -0.03829
 40 Pd   -0.03277    0.04884   -0.05912
 41 Pd    0.00669   -0.00052   -0.00277
 42 Pd   -0.00378   -0.01788    0.03713
 43 Pd   -0.07214    0.03222   -0.00954
 44 Pd   -0.00949    0.01632    0.08301
 45 Pd   -0.01520   -0.01632    0.04598
 46 Au    0.01634    0.02938    0.14068
 47 Pd    0.00978    0.00226    0.03441
 48 Pd    0.00728   -0.03173    0.00092
 49 Pd   -0.00034   -0.00049   -0.02317
 50 Pd    0.00390    0.00683    0.01125
 51 Pd   -0.00005   -0.00565   -0.03133
 52 Au    0.03252    0.06575    0.01432
 53 Au   -0.04554   -0.09044    0.02108
 54 Pd    0.00636   -0.00898    0.03898
 55 Pd    0.02675   -0.05830    0.02427
 56 Pd    0.02262   -0.06060    0.04653
 57 Pd   -0.00279    0.01422   -0.05109
 58 Pd   -0.02058    0.00563   -0.02249
 59 Pd    0.02153    0.01844    0.03079
 60 Au    0.00760   -0.01938    0.14381
 61 Pd    0.01016    0.01341    0.04744
 62 Pd    0.00215   -0.01980    0.05183
 63 Pd   -0.00897   -0.02982    0.02985

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.716296   -0.027965    9.906402    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.139161    2.465260    9.982714    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547512   -0.013435    9.991474    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.934111    2.455818    9.894932    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.351152    3.286774   12.300315    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955718    0.822274   12.317572    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.568153    3.261027   12.334905    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.135313    0.811221   12.337080    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.522154    1.634758   14.631423    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.929895    4.114608   14.637458    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.365351    1.623243   14.647817    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.785254    4.122792   14.671513    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205196    4.925271   16.982789    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.805201    2.443822   16.982719    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.354276    4.928889   16.967287    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.943003    2.463365   16.950793    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544930    4.929503    9.998961    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961715    7.344938    9.994848    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.374626    4.956260   10.006918    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795811    7.355063    9.986019    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.213978    8.193301   12.310328    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.774931    5.751002   12.322032    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381350    8.184898   12.334622    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.982888    5.725257   12.340425    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.362490    6.573387   14.636146    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.791125    9.009622   14.645571    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.221085    6.565525   14.642394    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.630693    8.998302   14.645643    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375408   -0.013802   16.971891    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.616363    7.394424   16.943526    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.558754   -0.000305   16.931912    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802813    7.357750   16.929570    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.369968   -0.035890   10.007981    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.776952    2.452121    9.871724    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.855380   -0.024600    9.979060    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.297906    2.464526    9.835124    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.721261    3.263166   12.315414    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.294973    0.803765   12.331884    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.198347    3.278411   12.311467    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.779768    0.812419   12.317981    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.233066    1.613063   14.651783    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.657204    4.108646   14.667738    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.707944    1.623601   14.654716    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.137969    4.097380   14.673082    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.564270    4.914512   16.957645    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.143079    2.448351   16.946634    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.708971    4.922986   17.051308    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.265554    2.451672   16.946688    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215754    4.955732    9.986124    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.644270    7.368062    9.989436    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701394    4.946564    9.970846    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.107230    7.382497    9.971827    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.552922    8.201895   12.314175    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.127018    5.737286   12.321326    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.042896    8.208321   12.330718    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.626747    5.752983   12.331164    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.047628    6.563260   14.648097    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472862    8.989125   14.647555    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546700    6.550840   14.656686    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965260    9.001945   14.658416    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703570   -0.006215   17.054334    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.953813    7.358229   16.941498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.844571   -0.010428   16.948557    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.132450    7.388808   16.934458    ( 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 22:15:09  -186.164957  -2.58
iter:   2 22:17:38  -187.796280  -2.53  -2.34
iter:   3 22:20:05  -186.184696  -2.83  -2.15
iter:   4 22:22:31  -185.385491  -3.76  -2.39
iter:   5 22:24:56  -185.374973  -4.39  -3.06
iter:   6 22:27:23  -185.369911c -4.47  -3.14
iter:   7 22:29:50  -185.364420c -4.88  -3.24
iter:   8 22:32:16  -185.362863c -5.04  -3.41
iter:   9 22:34:39  -185.362138c -5.59  -3.53
iter:  10 22:37:03  -185.364609c -5.76  -3.58
iter:  11 22:39:29  -185.361844c -5.76  -3.49
iter:  12 22:41:57  -185.361752c -5.92  -3.67
iter:  13 22:44:22  -185.361167c -6.02  -3.83
iter:  14 22:46:47  -185.361350c -6.48  -3.88
iter:  15 22:49:12  -185.361070c -6.63  -3.98
iter:  16 22:51:36  -185.361576c -6.55  -3.97
iter:  17 22:54:01  -185.360926c -6.52  -3.95
iter:  18 22:56:26  -185.360991c -6.74  -4.07c
iter:  19 22:58:52  -185.360902c -7.09  -4.26c
iter:  20 23:01:20  -185.361014c -6.89  -4.34c
iter:  21 23:03:47  -185.360898c -7.22  -4.45c
iter:  22 23:06:12  -185.361077c -7.34  -4.51c
iter:  23 23:08:40  -185.360940c -7.66c -4.43c

Converged after 23 iterations.

Dipole moment: (-32.373373, 6.300797, 0.027382) |e|*Ang

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

Kinetic:       -334.500146
Potential:      +58.342846
External:        +0.000000
XC:             +97.111882
Entropy (-ST):   -3.538216
Local:           -4.546414
--------------------------
Free energy:   -187.130048
Extrapolated:  -185.360940

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45503    1.41230
  0   478     -0.44732    1.37979
  0   479     -0.43320    1.31782
  0   480     -0.41997    1.25718

  1   477     -0.39327    1.12882
  1   478     -0.38536    1.08977
  1   479     -0.36644    0.99542
  1   480     -0.34914    0.90919


Fermi level: -0.36736

No gap

Forces in eV/Ang:
  0 Au   -0.01402    0.02672   -0.03043
  1 Pd   -0.01300   -0.00823   -0.01256
  2 Pd   -0.00766    0.01741   -0.03112
  3 Au    0.00971    0.00230   -0.03218
  4 Pd    0.02250   -0.02276   -0.05895
  5 Pd    0.00633    0.03506   -0.03483
  6 Pd   -0.03309   -0.00883   -0.03271
  7 Pd   -0.03974    0.02774   -0.03154
  8 Pd    0.00307    0.02731   -0.04131
  9 Pd    0.01727   -0.02172   -0.00853
 10 Au    0.01338   -0.01097   -0.02811
 11 Au    0.05307   -0.02787   -0.00628
 12 Pd    0.00202   -0.01416    0.01613
 13 Pd   -0.01008    0.01661    0.02039
 14 Pd    0.02625   -0.01747    0.02632
 15 Pd    0.01339    0.00252    0.01933
 16 Pd   -0.00114   -0.01938    0.01982
 17 Pd   -0.00421    0.02413    0.00388
 18 Pd    0.01047   -0.03536    0.00639
 19 Pd    0.00466    0.00193    0.00123
 20 Au   -0.00011   -0.02441    0.01922
 21 Pd    0.01596   -0.01359    0.00867
 22 Pd    0.00606    0.02163   -0.03245
 23 Pd    0.00170    0.00210    0.01056
 24 Pd    0.00851   -0.03416   -0.00082
 25 Pd   -0.01121    0.01366   -0.00073
 26 Pd    0.00205   -0.02690   -0.00172
 27 Pd    0.01458    0.01581   -0.02552
 28 Pd    0.00024    0.00216    0.00814
 29 Pd    0.00689   -0.02040    0.02187
 30 Pd   -0.01245    0.00226    0.03085
 31 Pd   -0.01130    0.00104    0.03373
 32 Pd    0.01385    0.04142   -0.00973
 33 Au    0.02256   -0.00532   -0.05165
 34 Pd    0.00943    0.03739   -0.00853
 35 Au   -0.01369    0.00361   -0.04588
 36 Au   -0.03633   -0.03412    0.02259
 37 Pd   -0.00260    0.03672   -0.05744
 38 Au    0.04287   -0.01219   -0.03719
 39 Pd    0.03340    0.01110   -0.04556
 40 Pd    0.00734    0.03143   -0.05858
 41 Pd   -0.02791   -0.03689    0.00128
 42 Pd   -0.02177    0.01225   -0.02952
 43 Pd   -0.03794   -0.03182    0.00237
 44 Pd   -0.03241    0.00841    0.05160
 45 Pd   -0.02357    0.01053    0.04404
 46 Au   -0.00545   -0.01426    0.06308
 47 Pd    0.01084    0.00824    0.03302
 48 Pd    0.00072   -0.03886    0.00388
 49 Pd   -0.00688   -0.00536    0.01203
 50 Pd    0.00027   -0.01782    0.00691
 51 Pd    0.01425   -0.00443    0.03168
 52 Au   -0.02104    0.04196    0.00872
 53 Au   -0.02064   -0.00089   -0.00070
 54 Pd    0.02570   -0.03492    0.00174
 55 Pd    0.00124   -0.02615    0.00735
 56 Pd   -0.01159   -0.02884    0.04773
 57 Pd   -0.00058    0.05602   -0.02332
 58 Pd    0.00300    0.00107    0.00365
 59 Pd   -0.00930    0.06418   -0.01064
 60 Au   -0.00467    0.00052    0.07677
 61 Pd   -0.00344    0.01017    0.05820
 62 Pd    0.01189    0.00462    0.02655
 63 Pd   -0.00617   -0.02148    0.04196

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.715335   -0.026879    9.890630    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.137904    2.465012    9.979663    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547132   -0.013452    9.985861    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.934794    2.456016    9.874091    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.354696    3.281689   12.285682    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956384    0.829374   12.310063    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.566675    3.258215   12.329394    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129271    0.812353   12.330341    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.521700    1.636960   14.625890    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.931683    4.112313   14.637817    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.367605    1.623253   14.647103    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.790971    4.118728   14.674224    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204961    4.924956   16.992227    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.803339    2.444170   16.990233    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.354370    4.927833   16.975034    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.944337    2.464530   16.953077    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.545131    4.929043   10.003357    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960779    7.345417    9.995553    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376031    4.953948   10.008284    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.797009    7.354713    9.983417    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.213255    8.190687   12.311234    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.776620    5.749327   12.326574    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382625    8.190660   12.328718    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.982835    5.726136   12.345905    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.362536    6.571358   14.637650    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.787118    9.012140   14.650657    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.221131    6.562349   14.642224    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632004    9.000328   14.642146    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375041   -0.014683   16.977808    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.615756    7.393355   16.947351    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.558657    0.000303   16.933650    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.800954    7.356646   16.931175    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.370034   -0.033472   10.007637    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.778483    2.452034    9.847279    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.857408   -0.020692    9.975298    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.296716    2.466164    9.807230    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.714098    3.257525   12.312752    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.298017    0.810451   12.317162    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.202690    3.274016   12.298541    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.783371    0.818065   12.309024    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.233325    1.617081   14.644416    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.657734    4.105938   14.673469    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.705576    1.621674   14.657416    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.130983    4.095902   14.680128    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.561786    4.916043   16.969273    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.141383    2.448021   16.953756    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.709868    4.923376   17.076653    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.265782    2.452183   16.951985    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.216353    4.952769    9.985834    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.644390    7.367067    9.989021    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701260    4.947385    9.969452    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.107965    7.382733    9.972646    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.551392    8.206918   12.314751    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.125003    5.736639   12.322515    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046518    8.204504   12.333880    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.627257    5.748323   12.334511    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.047017    6.556906   14.659161    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.473023    8.994263   14.644301    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546149    6.551363   14.657529    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.966749    9.010206   14.664049    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703291   -0.007854   17.081819    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.953668    7.359297   16.950299    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.844301   -0.011938   16.953957    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.132159    7.386282   16.939514    ( 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 23:12:16  -186.007510  -2.69
iter:   2 23:14:39  -186.894240  -2.72  -2.40
iter:   3 23:17:08  -186.017995  -2.98  -2.28
iter:   4 23:19:35  -185.400816  -3.79  -2.40
iter:   5 23:22:03  -185.384551  -4.57  -3.04
iter:   6 23:24:34  -185.378570c -4.68  -3.20
iter:   7 23:27:00  -185.375476c -4.84  -3.29
iter:   8 23:29:28  -185.373504c -5.16  -3.43
iter:   9 23:31:48  -185.373236c -5.87  -3.57
iter:  10 23:34:13  -185.373863c -5.81  -3.62
iter:  11 23:36:43  -185.373074c -5.68  -3.66
iter:  12 23:39:09  -185.372969c -6.07  -3.72
iter:  13 23:41:38  -185.372778c -6.53  -3.97
iter:  14 23:44:04  -185.372566c -6.64  -3.97
iter:  15 23:46:33  -185.372644c -6.66  -4.02c
iter:  16 23:48:59  -185.372527c -6.79  -4.14c
iter:  17 23:51:26  -185.372291c -6.91  -4.18c
iter:  18 23:53:58  -185.372533c -7.08  -4.27c
iter:  19 23:56:24  -185.372428c -7.29  -4.28c
iter:  20 23:58:51  -185.372332c -7.03  -4.43c
iter:  21 00:01:12  -185.372426c -7.45c -4.54c

Converged after 21 iterations.

Dipole moment: (-31.873848, 6.777980, 0.026025) |e|*Ang

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

Kinetic:       -339.820912
Potential:      +62.744655
External:        +0.000000
XC:             +98.032299
Entropy (-ST):   -3.534089
Local:           -4.561424
--------------------------
Free energy:   -187.139470
Extrapolated:  -185.372426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45817    1.41184
  0   478     -0.44997    1.37725
  0   479     -0.43571    1.31453
  0   480     -0.42276    1.25506

  1   477     -0.39624    1.12750
  1   478     -0.38834    1.08848
  1   479     -0.36959    0.99493
  1   480     -0.35209    0.90771


Fermi level: -0.37060

No gap

Forces in eV/Ang:
  0 Au   -0.00578    0.01950   -0.00941
  1 Pd   -0.01241   -0.00479   -0.01571
  2 Pd   -0.00739    0.01474   -0.00738
  3 Au   -0.00063    0.00447    0.00966
  4 Pd    0.01210    0.00502   -0.00804
  5 Pd   -0.00309   -0.01652   -0.02690
  6 Pd   -0.03239    0.01615   -0.01722
  7 Pd    0.00227    0.00330   -0.01301
  8 Pd   -0.00475    0.02086   -0.01307
  9 Pd    0.00247   -0.01555   -0.00426
 10 Au    0.00115   -0.00470   -0.03354
 11 Au    0.01875   -0.01892   -0.02329
 12 Pd    0.00669   -0.01519   -0.00752
 13 Pd    0.00399    0.00800   -0.00644
 14 Pd    0.02533   -0.01635   -0.00663
 15 Pd   -0.00127   -0.00108    0.00182
 16 Pd    0.00750   -0.02002    0.01255
 17 Pd    0.00180    0.02119    0.01455
 18 Pd    0.00356   -0.01624    0.00573
 19 Pd   -0.00143   -0.00205    0.02011
 20 Au    0.01627    0.01790    0.01372
 21 Pd    0.00040   -0.01868   -0.01449
 22 Pd   -0.01106   -0.00469    0.00090
 23 Pd    0.00835   -0.00002   -0.01062
 24 Pd    0.00008   -0.01719    0.00833
 25 Pd    0.00331    0.00940   -0.01499
 26 Pd    0.00508   -0.00504    0.02923
 27 Pd    0.00274    0.00374   -0.00324
 28 Pd    0.00269    0.00213   -0.02576
 29 Pd    0.00057   -0.01460    0.00741
 30 Pd   -0.01364    0.00433    0.01272
 31 Pd   -0.00460    0.00300    0.03054
 32 Pd    0.01620    0.02765   -0.01021
 33 Au    0.01505   -0.00483   -0.01888
 34 Pd    0.00034    0.02016   -0.01655
 35 Au    0.00559    0.00673   -0.00734
 36 Au    0.02079    0.01684    0.02313
 37 Pd   -0.02207   -0.01730   -0.02060
 38 Au   -0.00146    0.01949   -0.00674
 39 Pd    0.01068   -0.01184   -0.03496
 40 Pd    0.01743    0.01123   -0.01855
 41 Pd   -0.02705   -0.03220    0.01165
 42 Pd   -0.01165    0.00800   -0.01283
 43 Pd    0.00070   -0.03036   -0.00426
 44 Pd   -0.01761   -0.00143    0.00264
 45 Pd   -0.01589    0.00593    0.01915
 46 Au   -0.02241   -0.02831    0.00472
 47 Pd    0.00263   -0.00450    0.01850
 48 Pd   -0.00284   -0.01997   -0.00522
 49 Pd   -0.00396    0.00078    0.03324
 50 Pd    0.00043   -0.02834    0.01700
 51 Pd    0.01367    0.00204    0.03927
 52 Au    0.01475    0.02960    0.01706
 53 Au   -0.01389   -0.02347    0.02591
 54 Pd   -0.00957   -0.00709   -0.01056
 55 Pd    0.00193   -0.00724    0.00368
 56 Pd   -0.00702   -0.00206    0.02814
 57 Pd    0.00327    0.03242    0.01893
 58 Pd    0.01140    0.00559    0.03162
 59 Pd   -0.01104    0.03179   -0.02756
 60 Au   -0.00397    0.01451   -0.00084
 61 Pd   -0.00632    0.00055    0.02304
 62 Pd    0.00832    0.02524   -0.00479
 63 Pd   -0.00148   -0.00013    0.02369

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    51.862    51.862   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    206.371   206.371   1.0% |
Hamiltonian:                                27.527     0.115   0.0% |
 Atomic:                                     5.055     3.670   0.0% |
  XC Correction:                             1.385     1.385   0.0% |
 Calculate atomic Hamiltonians:             16.790    16.790   0.1% |
 Communicate:                                0.183     0.183   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 5.318     5.318   0.0% |
LCAO initialization:                       257.751     0.387   0.0% |
 LCAO eigensolver:                          11.448     0.005   0.0% |
  Calculate projections:                     0.176     0.176   0.0% |
  DenseAtomicCorrection:                     0.136     0.136   0.0% |
  Distribute overlap matrix:                 0.557     0.557   0.0% |
  Orbital Layouts:                           2.538     2.538   0.0% |
  Potential matrix:                          7.932     7.932   0.0% |
  Sum over cells:                            0.104     0.104   0.0% |
 LCAO to grid:                             243.712   243.712   1.2% |
 Set positions (LCAO WFS):                   2.204     0.480   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.259     1.259   0.0% |
  ST tci:                                    0.372     0.372   0.0% |
  mktci:                                     0.089     0.089   0.0% |
PWDescriptor:                                0.691     0.691   0.0% |
Redistribute:                                0.063     0.063   0.0% |
SCF-cycle:                               20312.883   866.624   4.1% |-|
 Davidson:                               17231.536  3314.327  15.8% |-----|
  Apply H:                                1466.488  1438.202   6.9% |--|
   HMM T:                                   28.285    28.285   0.1% |
  Subspace diag:                          2774.056     0.041   0.0% |
   calc_h_matrix:                         1975.310   527.277   2.5% ||
    Apply H:                              1448.032  1416.812   6.8% |--|
     HMM T:                                 31.220    31.220   0.1% |
   diagonalize:                             60.877    60.877   0.3% |
   rotate_psi:                             737.828   737.828   3.5% ||
  calc. matrices:                         6112.228  3190.103  15.2% |-----|
   Apply H:                               2922.125  2865.338  13.7% |----|
    HMM T:                                  56.787    56.787   0.3% |
  diagonalize:                            2210.166  2210.166  10.6% |---|
  rotate_psi:                             1354.273  1354.273   6.5% |--|
 Density:                                 1472.786     0.008   0.0% |
  Atomic density matrices:                   2.906     2.906   0.0% |
  Mix:                                     523.116   523.116   2.5% ||
  Multipole moments:                         0.146     0.146   0.0% |
  Pseudo density:                          946.610   946.603   4.5% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              690.460     2.909   0.0% |
  Atomic:                                  135.722    98.277   0.5% |
   XC Correction:                           37.445    37.445   0.2% |
  Calculate atomic Hamiltonians:           411.524   411.524   2.0% ||
  Communicate:                               0.201     0.201   0.0% |
  Poisson:                                   1.631     1.631   0.0% |
  XC 3D grid:                              138.473   138.473   0.7% |
 Orthonormalize:                            51.476     0.003   0.0% |
  calc_s_matrix:                             8.821     8.821   0.0% |
  inverse-cholesky:                          1.369     1.369   0.0% |
  projections:                              28.064    28.064   0.1% |
  rotate_psi_s:                             13.218    13.218   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      73.362    73.362   0.4% |
-------------------------------------------------------------------
Total:                                             20930.512 100.0%

Memory usage: 2.08 GiB
Date: Tue Mar 28 00:01:51 2023
