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

User:   lacmarco@node049.cluster
Date:   Mon Mar 27 14:08:06 2023
Arch:   x86_64
Pid:    8397
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.05 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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Pd     Pd     Pd               
                 Pd     Pd    PPd    PPd    Pd     Pd       
                                                            
            Au     Au    PAu    APd    Pd     Au            
       Pd     Pd    PAu    APd    Pd     Au                 
                          Pd     Pd     Pd     Au           
               Pd    APd    PPd    PPd    Pd                
                                                            
                Pd    PPd    PPd    PPd    Pd               
           Pd    PAu    PPd    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     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 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 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 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 Au    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 Au    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 Au     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 Au     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    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 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Au     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 14:14:50  -239.205823
iter:   2 14:16:46  -224.666628  -1.33  -1.20
iter:   3 14:18:43  -248.661872  -1.28  -1.26
iter:   4 14:20:40  -207.102337  -1.18  -1.22
iter:   5 14:22:36  -200.523833  -0.72  -1.40
iter:   6 14:24:33  -190.330931  -1.85  -1.74
iter:   7 14:26:30  -188.007450  -2.36  -1.79
iter:   8 14:28:27  -185.764010  -2.05  -1.86
iter:   9 14:30:54  -185.433112  -2.27  -1.99
iter:  10 14:33:40  -185.320066c -2.95  -2.12
iter:  11 14:36:25  -185.827657  -2.99  -2.17
iter:  12 14:39:12  -185.559000  -3.06  -2.19
iter:  13 14:41:57  -184.896668  -3.03  -2.22
iter:  14 14:44:43  -184.818455  -3.43  -2.45
iter:  15 14:47:26  -184.774582c -3.76  -2.61
iter:  16 14:50:11  -184.749583c -4.03  -2.68
iter:  17 14:52:43  -184.801151c -3.92  -2.80
iter:  18 14:55:02  -184.780612c -4.07  -2.70
iter:  19 14:57:19  -184.712191c -4.33  -2.80
iter:  20 14:59:37  -184.708842c -4.42  -3.05
iter:  21 15:01:53  -184.706226c -5.03  -3.12
iter:  22 15:04:10  -184.705992c -4.96  -3.17
iter:  23 15:06:28  -184.705143c -5.20  -3.20
iter:  24 15:08:46  -184.716458c -5.01  -3.23
iter:  25 15:11:02  -184.704061c -5.26  -3.16
iter:  26 15:13:23  -184.704546c -5.57  -3.33
iter:  27 15:15:43  -184.704678c -5.54  -3.45
iter:  28 15:17:58  -184.705384c -5.90  -3.59
iter:  29 15:20:12  -184.704626c -6.19  -3.63
iter:  30 15:22:26  -184.705311c -6.23  -3.74
iter:  31 15:24:41  -184.704202c -6.13  -3.75
iter:  32 15:26:57  -184.704229c -6.24  -3.84
iter:  33 15:29:14  -184.703952c -6.43  -4.02c
iter:  34 15:31:31  -184.703975c -6.91  -4.11c
iter:  35 15:33:46  -184.703627c -6.86  -4.18c
iter:  36 15:36:04  -184.703789c -6.93  -4.13c
iter:  37 15:38:10  -184.703454c -7.31  -4.27c
iter:  38 15:40:08  -184.703445c -7.73c -4.31c

Converged after 38 iterations.

Dipole moment: (-31.370461, -2.385492, -0.030461) |e|*Ang

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

Kinetic:       -308.054743
Potential:      +37.160397
External:        +0.000000
XC:             +92.402495
Entropy (-ST):   -3.504641
Local:           -4.459273
--------------------------
Free energy:   -186.455766
Extrapolated:  -184.703445

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44061    1.42965
  0   478     -0.43574    1.40957
  0   479     -0.42421    1.36052
  0   480     -0.39437    1.22440

  1   477     -0.39521    1.22835
  1   478     -0.37889    1.14974
  1   479     -0.36590    1.08573
  1   480     -0.34222    0.96752


Fermi level: -0.34872

No gap

Forces in eV/Ang:
  0 Pd   -0.08915   -0.02833   -0.03910
  1 Pd    0.00108    0.05543   -0.05894
  2 Pd    0.07173   -0.03151   -0.04079
  3 Pd   -0.00613    0.02244    0.07768
  4 Pd   -0.00543    0.07728   -0.10933
  5 Pd   -0.06773    0.10984    0.01515
  6 Pd    0.09638   -0.02130   -0.11690
  7 Au    0.00002    0.00462   -0.01069
  8 Pd    0.01087   -0.10170   -0.36721
  9 Au   -0.07786   -0.01803   -0.22051
 10 Pd    0.12814   -0.13496   -0.09242
 11 Pd    0.08391   -0.09427   -0.09106
 12 Pd   -0.17018    0.14171    0.06840
 13 Pd    0.00087   -0.01130   -0.03334
 14 Pd    0.16047    0.05252    0.17309
 15 Au    0.29159    0.04182    0.62594
 16 Pd    0.07789   -0.06377   -0.03032
 17 Pd    0.02849    0.03721    0.08330
 18 Pd   -0.00324   -0.00270    0.12799
 19 Pd   -0.00360   -0.02301    0.11042
 20 Pd   -0.07877   -0.13430    0.03288
 21 Pd    0.08128   -0.02061   -0.12362
 22 Pd   -0.09502   -0.06419   -0.10087
 23 Pd    0.09105    0.03279   -0.27384
 24 Au    0.12760    0.20989   -0.00326
 25 Pd   -0.02433   -0.06203   -0.09167
 26 Pd   -0.12860    0.13795   -0.08910
 27 Pd   -0.09100    0.09609   -0.07228
 28 Pd    0.13628    0.02621   -0.03908
 29 Pd   -0.16962   -0.03527    0.06986
 30 Au   -0.00825   -0.35054    0.44656
 31 Pd    0.02119   -0.07123    0.02172
 32 Pd   -0.08743    0.06000   -0.16849
 33 Pd    0.00195    0.07750   -0.04040
 34 Pd    0.10662   -0.03039   -0.05278
 35 Pd    0.00248    0.02786    0.07679
 36 Pd   -0.09604   -0.05664   -0.10864
 37 Pd   -0.00495   -0.04290    0.03346
 38 Pd   -0.00583    0.10113   -0.09844
 39 Au    0.10910    0.19823   -0.02723
 40 Pd   -0.08722   -0.15845   -0.08331
 41 Au   -0.15727   -0.02385   -0.22594
 42 Pd   -0.03999   -0.22906   -0.25646
 43 Pd    0.08616   -0.08688   -0.10120
 44 Pd   -0.02329    0.13569    0.12377
 45 Au   -0.10307    0.15346    0.51358
 46 Pd    0.02893    0.04737    0.22513
 47 Au   -0.19117   -0.13409    0.61247
 48 Pd    0.01490   -0.02056    0.09451
 49 Pd   -0.10190   -0.01411   -0.05652
 50 Pd   -0.09155   -0.08073   -0.04463
 51 Pd    0.09114    0.03393   -0.16926
 52 Pd    0.36424    0.02978    0.01190
 53 Au    0.23442   -0.25941   -0.23706
 54 Au   -0.24432    0.14563   -0.21267
 55 Pd   -0.33410   -0.10990   -0.26427
 56 Au   -0.15392    0.04206    0.18177
 57 Pd    0.17736    0.22642    0.10417
 58 Pd    0.12274    0.13942   -0.05413
 59 Pd   -0.07579    0.11426   -0.09764
 60 Pd   -0.15256   -0.20738   -0.03508
 61 Pd    0.06636    0.08285    0.04746
 62 Pd    0.01651    0.01050   -0.05765
 63 Au    0.12559    0.05245    0.58013

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.693357   -0.002833    9.996090    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121144    2.462915    9.994106    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.546973   -0.003151    9.995921    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957952    2.459616   10.007768    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376787    3.284224   12.305900    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951792    0.830108   12.318347    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549439    3.274366   12.305142    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121039    0.819586   12.315763    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540888    1.628078   14.596944    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.950779    4.093817   14.611614    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.390143    1.624752   14.624423    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.804485    4.086193   14.624559    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.197840    4.928916   16.957337    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796181    2.456243   16.947164    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.393377    4.919997   16.967807    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.987724    2.461554   17.013091    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547590    4.908367    9.996968    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961414    7.375837   10.008330    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377005    4.914474   10.012799    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795734    7.369815   10.011042    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.206981    8.177810   12.320120    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804222    5.731807   12.304471    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.367827    8.184821   12.306746    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967670    5.737148   12.289449    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.390090    6.573981   14.633339    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793661    9.004161   14.624498    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.201998    6.566787   14.624755    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624523    9.019973   14.626437    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.390957    0.002621   16.946590    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.616661    7.368590   16.957484    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.538976   -0.035054   16.995154    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.798213    7.364993   16.952669    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.368586    0.006000    9.983151    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796289    2.465122    9.995960    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.875405   -0.003039    9.994722    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283756    2.460158   10.007679    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.692668    3.270832   12.305969    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283012    0.814834   12.320178    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214276    3.286609   12.306989    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.807004    0.838947   12.314110    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.206136    1.622403   14.625334    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.617895    4.093235   14.611071    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698272    1.615342   14.608020    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.129653    4.086932   14.623545    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.537472    4.928313   16.962874    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.110729    2.472718   17.001856    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.705165    4.919481   16.973010    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.264390    2.443963   17.011745    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.216348    4.912688   10.009451    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.623432    7.370705    9.994348    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.693117    4.906671    9.995537    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.130150    7.375509    9.983074    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.576225    8.194219   12.318023    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.144478    5.707928   12.293127    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.027955    8.205803   12.295565    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.600213    5.722878   12.290406    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.036995    6.557198   14.651842    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.488887    9.033006   14.644083    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.552074    6.566935   14.628252    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950986    9.021791   14.623901    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.687016   -0.020738   16.946990    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.965201    7.380401   16.955244    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866394    0.001050   16.944732    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.133595    7.377361   17.008511    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:43:42  -200.199109  -1.58
iter:   2 15:45:40  -247.481474  -1.12  -1.74
iter:   3 15:47:39  -190.068540  -1.81  -1.46
iter:   4 15:49:37  -185.767806  -2.31  -2.08
iter:   5 15:51:36  -185.302770  -3.09  -2.37
iter:   6 15:53:35  -185.277445  -3.08  -2.49
iter:   7 15:55:34  -185.039637c -3.68  -2.45
iter:   8 15:57:33  -184.968579c -3.73  -2.69
iter:   9 15:59:31  -184.943850c -3.91  -2.86
iter:  10 16:01:30  -184.943324c -4.44  -3.07
iter:  11 16:03:29  -184.937559c -5.00  -3.11
iter:  12 16:05:28  -184.939414c -5.08  -3.20
iter:  13 16:07:39  -184.934525c -4.80  -3.22
iter:  14 16:10:25  -184.934684c -5.20  -3.32
iter:  15 16:12:52  -184.932968c -5.36  -3.49
iter:  16 16:15:11  -184.932066c -5.65  -3.53
iter:  17 16:17:28  -184.932382c -5.71  -3.68
iter:  18 16:19:46  -184.931371c -5.68  -3.57
iter:  19 16:22:05  -184.930944c -6.10  -3.86
iter:  20 16:24:25  -184.931303c -6.16  -3.85
iter:  21 16:26:42  -184.931066c -6.64  -4.04c
iter:  22 16:29:00  -184.931353c -6.33  -4.11c
iter:  23 16:31:18  -184.931217c -7.01  -4.22c
iter:  24 16:33:36  -184.931440c -7.05  -4.30c
iter:  25 16:35:54  -184.931332c -7.36  -4.32c
iter:  26 16:38:13  -184.931503c -7.40  -4.43c
iter:  27 16:40:33  -184.931439c -7.46c -4.43c

Converged after 27 iterations.

Dipole moment: (-28.300420, 1.739481, -0.049723) |e|*Ang

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

Kinetic:       -317.154998
Potential:      +44.339972
External:        +0.000000
XC:             +94.187664
Entropy (-ST):   -3.512431
Local:           -4.547861
--------------------------
Free energy:   -186.687654
Extrapolated:  -184.931439

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44696    1.43151
  0   478     -0.44213    1.41167
  0   479     -0.42958    1.35825
  0   480     -0.39825    1.21484

  1   477     -0.39885    1.21768
  1   478     -0.38538    1.15269
  1   479     -0.37383    1.09583
  1   480     -0.35108    0.98237


Fermi level: -0.35460

No gap

Forces in eV/Ang:
  0 Pd   -0.01204    0.00821   -0.01431
  1 Pd   -0.00032    0.00521   -0.04081
  2 Pd    0.00820   -0.01604    0.00446
  3 Pd    0.00459   -0.00116    0.00533
  4 Pd    0.02901    0.04111   -0.03641
  5 Pd    0.02340    0.03523   -0.06725
  6 Pd    0.03334   -0.04282   -0.11709
  7 Au   -0.02669   -0.06470   -0.17841
  8 Pd    0.02467   -0.02072    0.20895
  9 Au    0.06367   -0.02219    0.09424
 10 Pd   -0.06104    0.03102    0.02605
 11 Pd   -0.06358   -0.01331   -0.04136
 12 Pd   -0.02639    0.03351   -0.02277
 13 Pd    0.03289    0.00909   -0.04496
 14 Pd    0.03034    0.03270    0.00042
 15 Au   -0.01038   -0.00326    0.19837
 16 Pd    0.05317   -0.04511   -0.13357
 17 Pd    0.01735    0.01220   -0.03484
 18 Pd    0.02098    0.00197    0.00908
 19 Pd   -0.00813   -0.00058    0.04333
 20 Pd   -0.09340   -0.00816   -0.01332
 21 Pd   -0.04991   -0.01532   -0.00343
 22 Pd    0.03243   -0.00034   -0.04813
 23 Pd    0.11360    0.01404   -0.06396
 24 Au   -0.02586   -0.04256   -0.02407
 25 Pd    0.01314    0.05004    0.01580
 26 Pd   -0.01842    0.02698   -0.04627
 27 Pd   -0.02753    0.05295    0.01969
 28 Pd    0.03625   -0.02007   -0.03877
 29 Pd   -0.02694   -0.04723    0.04267
 30 Au   -0.03498    0.04450    0.18097
 31 Pd   -0.02395   -0.04797    0.05187
 32 Pd   -0.00973    0.06470   -0.09531
 33 Pd    0.00496    0.03123   -0.05950
 34 Pd    0.02360    0.00293   -0.01881
 35 Pd   -0.01248   -0.01714    0.02702
 36 Pd   -0.02821   -0.02791   -0.05492
 37 Pd    0.00840    0.00400   -0.05255
 38 Pd   -0.03633   -0.01449   -0.07335
 39 Au    0.00533   -0.01811   -0.15136
 40 Pd    0.08996    0.04977    0.04829
 41 Au    0.02104   -0.10102    0.12433
 42 Pd   -0.05042    0.01137    0.12127
 43 Pd   -0.05755   -0.05944    0.03381
 44 Pd    0.06142    0.04000   -0.00141
 45 Au    0.03514   -0.06615    0.15039
 46 Pd   -0.06423   -0.00291    0.05634
 47 Au   -0.04939    0.01477    0.20492
 48 Pd   -0.02592   -0.02804   -0.05863
 49 Pd   -0.05029   -0.01448   -0.09307
 50 Pd   -0.03546   -0.01910   -0.06278
 51 Pd    0.03922    0.02492   -0.03970
 52 Pd   -0.03589    0.00999   -0.00411
 53 Au   -0.08590    0.10141   -0.00424
 54 Au    0.09675   -0.06263   -0.02086
 55 Pd    0.02697    0.02682   -0.06627
 56 Au    0.07456    0.06115   -0.02944
 57 Pd   -0.00162   -0.10143   -0.01284
 58 Pd   -0.03843    0.08438    0.00186
 59 Pd    0.00552    0.03095   -0.03499
 60 Pd   -0.02994   -0.05484   -0.07346
 61 Pd    0.04504    0.01993    0.01488
 62 Pd    0.01803   -0.00317    0.00476
 63 Au    0.01972    0.02773    0.28100

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690305   -0.002451    9.993737    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121128    2.464557    9.988398    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549262   -0.005554    9.995644    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958351    2.459914   10.009848    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379942    3.290315   12.299726    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953130    0.836160   12.311082    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.555022    3.269149   12.289760    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.118041    0.812406   12.295519    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543866    1.623811   14.613415    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.956447    4.090981   14.617996    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385729    1.625664   14.625588    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.798943    4.082901   14.618176    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.191631    4.935382   16.956083    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799893    2.457048   16.941478    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.399845    4.924671   16.971154    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.992117    2.461985   17.047308    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.555048    4.902084    9.981385    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.963907    7.377918   10.006005    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.379301    4.914644   10.016259    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794753    7.369311   10.018014    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.194988    8.174333   12.319251    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800166    5.729693   12.301729    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.369658    8.183559   12.299417    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.982166    5.739350   12.277043    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.389618    6.573202   14.630572    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.794673    9.008599   14.624525    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.197477    6.572448   14.617859    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.619695    9.027753   14.627271    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.397627    0.000867   16.941490    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.610401    7.362612   16.963608    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.534888   -0.036738   17.023996    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795927    7.358247   16.958910    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.365826    0.014412    9.969232    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796884    2.470108    9.988506    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.880089   -0.003288    9.991603    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.282401    2.458763   10.012179    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.687668    3.266617   12.297729    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283861    0.814465   12.314913    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.210084    3.286910   12.296873    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.809682    0.840693   12.296589    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214579    1.624973   14.629171    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.617260    4.081432   14.620730    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.691846    1.612253   14.616752    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.124831    4.078599   14.625414    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.543927    4.935394   16.965076    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.112711    2.468214   17.028541    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698501    4.920057   16.983631    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.255197    2.443067   17.046440    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213720    4.909146   10.004667    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.615840    7.368810    9.982816    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.687388    4.902986    9.987635    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.136294    7.378956    9.975387    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.579137    8.195909   12.317788    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.139299    5.714374   12.288131    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.034165    8.201545   12.289167    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.596873    5.723796   12.277923    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.042436    6.564869   14.652001    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.492086    9.025929   14.644627    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.550097    6.579071   14.627428    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950161    9.027446   14.618109    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.680744   -0.030853   16.938069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.971525    7.384219   16.957820    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868734    0.000894   16.944168    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.138205    7.381476   17.051137    ( 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 16:43:27  -188.597374  -2.23
iter:   2 16:45:26  -207.796918  -1.71  -2.04
iter:   3 16:47:25  -186.105383  -2.25  -1.70
iter:   4 16:49:24  -185.085412  -2.90  -2.40
iter:   5 16:51:33  -185.022386  -3.76  -2.80
iter:   6 16:54:20  -185.011168c -3.86  -2.93
iter:   7 16:57:07  -184.993617c -4.69  -3.00
iter:   8 16:59:53  -184.989450c -4.58  -3.19
iter:   9 17:02:31  -184.986233c -4.91  -3.31
iter:  10 17:04:50  -184.986605c -5.54  -3.47
iter:  11 17:07:08  -184.985744c -5.63  -3.49
iter:  12 17:09:25  -184.986276c -5.68  -3.55
iter:  13 17:11:51  -184.984813c -5.49  -3.62
iter:  14 17:15:00  -184.984719c -6.11  -3.68
iter:  15 17:18:04  -184.984518c -6.43  -3.84
iter:  16 17:20:54  -184.984200c -6.45  -3.78
iter:  17 17:23:53  -184.984073c -6.27  -3.96
iter:  18 17:26:30  -184.984210c -6.29  -3.89
iter:  19 17:29:03  -184.983861c -6.84  -4.17c
iter:  20 17:31:31  -184.984047c -6.84  -4.24c
iter:  21 17:34:03  -184.983917c -7.33  -4.42c
iter:  22 17:36:45  -184.984028c -7.21  -4.42c
iter:  23 17:39:34  -184.984019c -7.66c -4.54c

Converged after 23 iterations.

Dipole moment: (-29.225838, 2.337561, -0.059523) |e|*Ang

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

Kinetic:       -323.885836
Potential:      +49.943599
External:        +0.000000
XC:             +95.260800
Entropy (-ST):   -3.513412
Local:           -4.545876
--------------------------
Free energy:   -186.740725
Extrapolated:  -184.984019

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45283    1.43844
  0   478     -0.44699    1.41458
  0   479     -0.43418    1.36017
  0   480     -0.40187    1.21223

  1   477     -0.40153    1.21060
  1   478     -0.38972    1.15353
  1   479     -0.37723    1.09204
  1   480     -0.35615    0.98693


Fermi level: -0.35877

No gap

Forces in eV/Ang:
  0 Pd   -0.00256    0.00363   -0.07567
  1 Pd   -0.00577    0.00287   -0.07653
  2 Pd    0.01031   -0.01942   -0.04171
  3 Pd    0.01948   -0.00677   -0.06304
  4 Pd    0.01365   -0.01613    0.00803
  5 Pd    0.02821   -0.03266   -0.00980
  6 Pd   -0.02356    0.02568    0.02320
  7 Au    0.00846    0.03026    0.03368
  8 Pd   -0.03135    0.01617    0.13696
  9 Au   -0.04222   -0.00926    0.05915
 10 Pd   -0.01288    0.00948   -0.00210
 11 Pd   -0.00466    0.00450   -0.02367
 12 Pd    0.00187   -0.00501   -0.02903
 13 Pd   -0.00200    0.01707   -0.02396
 14 Pd   -0.00736   -0.00366    0.00002
 15 Au   -0.01787    0.00245    0.10354
 16 Pd    0.00131    0.00520   -0.08276
 17 Pd    0.00119    0.00194   -0.06686
 18 Pd    0.02554    0.00137   -0.07371
 19 Pd   -0.00625   -0.00092   -0.02490
 20 Pd    0.03611    0.01969   -0.01002
 21 Pd    0.00254   -0.01867    0.02044
 22 Pd    0.00311    0.01513    0.00775
 23 Pd   -0.04431   -0.01289    0.02445
 24 Au   -0.04540   -0.01520   -0.00755
 25 Pd    0.01185    0.05205    0.03230
 26 Pd    0.04970   -0.03357   -0.02208
 27 Pd   -0.00688    0.00619    0.01989
 28 Pd   -0.01202   -0.02057   -0.01902
 29 Pd    0.01465   -0.01062    0.00488
 30 Au   -0.00645    0.03009    0.10324
 31 Pd   -0.01233   -0.00063    0.03059
 32 Pd    0.00507    0.01000   -0.07018
 33 Pd   -0.00271    0.01192   -0.09773
 34 Pd   -0.00193    0.00053   -0.05496
 35 Pd   -0.01073   -0.02125   -0.03607
 36 Pd    0.01419    0.00780    0.01988
 37 Pd    0.00271    0.01084   -0.01315
 38 Pd   -0.00478   -0.00241    0.01211
 39 Au   -0.03171   -0.03392   -0.00797
 40 Pd    0.00397    0.01847   -0.00117
 41 Au    0.02590    0.02557    0.06769
 42 Pd    0.03453    0.03584    0.08971
 43 Pd   -0.00868   -0.02347    0.02896
 44 Pd    0.02576    0.00793   -0.02418
 45 Au    0.00081   -0.02659    0.07244
 46 Pd   -0.02115   -0.00436    0.01131
 47 Au    0.02967    0.02845    0.12800
 48 Pd   -0.02655   -0.01015   -0.08885
 49 Pd   -0.00175    0.00626   -0.06104
 50 Pd    0.00576    0.01174   -0.05966
 51 Pd    0.01239    0.00801   -0.03222
 52 Pd   -0.04250   -0.00445   -0.02654
 53 Au    0.00888   -0.00931   -0.01202
 54 Au   -0.00130    0.01738   -0.03839
 55 Pd    0.04246    0.00673    0.03248
 56 Au    0.02311   -0.01269    0.04830
 57 Pd   -0.02958   -0.03419   -0.02052
 58 Pd   -0.03229   -0.01784    0.03022
 59 Pd    0.02470   -0.01456   -0.03821
 60 Pd    0.00708    0.00784   -0.02274
 61 Pd    0.00985   -0.00943    0.00440
 62 Pd    0.00667   -0.00965    0.01887
 63 Au   -0.01969   -0.01657    0.13185

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688119   -0.002014    9.982087    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120333    2.465995    9.975197    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.552097   -0.009393    9.989470    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961150    2.459259   10.002512    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.382997    3.290994   12.297656    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957036    0.834782   12.307059    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.554623    3.270541   12.286206    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.118062    0.813874   12.292342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540755    1.623653   14.635911    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.952201    4.088480   14.626970    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383214    1.626317   14.625054    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796803    4.081560   14.611783    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.188244    4.938221   16.952101    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801044    2.459632   16.935740    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.402500    4.926347   16.973729    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.993503    2.462801   17.079385    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.558664    4.899922    9.963756    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965238    7.379260    9.996496    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383685    4.914877   10.008352    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793486    7.368820   10.018066    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.194799    8.174722   12.317779    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799569    5.726150   12.302583    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370080    8.184688   12.296930    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.982271    5.738656   12.273630    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.384114    6.572367   14.628446    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796517    9.017029   14.628316    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.201656    6.571005   14.611504    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.616217    9.032303   14.629800    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.399536   -0.002452   16.936618    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.608764    7.358593   16.967149    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.532371   -0.035838   17.052635    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.793507    7.355046   16.965689    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.364818    0.019461    9.952948    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796751    2.474243    9.971845    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.882410   -0.003538    9.982421    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.280418    2.455500   10.009490    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.687000    3.265660   12.296511    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284524    0.815502   12.311329    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.207774    3.287446   12.293939    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.807139    0.838151   12.288576    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.217710    1.627328   14.629857    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.619424    4.080270   14.632098    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.693859    1.614316   14.630581    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.122428    4.071517   14.629377    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.549785    4.940212   16.963500    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.112813    2.463959   17.052598    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693243    4.920028   16.990939    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.254352    2.445656   17.081980    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.209156    4.906235    9.991261    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.611933    7.368844    9.969543    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.685307    4.902596    9.976032    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.141038    7.381636    9.966729    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.577095    8.196163   12.314119    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.140291    5.713622   12.282789    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.034541    8.203402   12.279826    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.598971    5.724257   12.275662    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.046566    6.566366   14.660092    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.490545    9.020183   14.642775    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545792    6.582292   14.630885    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952693    9.028451   14.609882    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.678184   -0.035188   16.931249    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.975802    7.384996   16.959769    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.870675   -0.000421   16.946130    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.138184    7.381153   17.090003    ( 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 17:43:37  -185.986765  -2.51
iter:   2 17:46:26  -187.155663  -2.44  -2.28
iter:   3 17:49:14  -186.182157  -2.79  -2.18
iter:   4 17:52:00  -185.036780  -3.68  -2.29
iter:   5 17:54:48  -185.024872  -4.32  -3.04
iter:   6 17:57:32  -185.016797c -4.41  -3.11
iter:   7 18:00:22  -185.012928c -4.91  -3.27
iter:   8 18:03:12  -185.011519c -5.06  -3.40
iter:   9 18:06:00  -185.011716c -5.60  -3.51
iter:  10 18:08:47  -185.012412c -5.56  -3.55
iter:  11 18:11:32  -185.010923c -5.60  -3.47
iter:  12 18:14:17  -185.010441c -5.89  -3.75
iter:  13 18:16:59  -185.009965c -6.17  -3.86
iter:  14 18:19:45  -185.010013c -6.52  -3.96
iter:  15 18:22:31  -185.009863c -6.65  -4.04c
iter:  16 18:25:16  -185.009619c -6.59  -4.12c
iter:  17 18:28:01  -185.009721c -6.72  -4.03c
iter:  18 18:30:46  -185.009595c -7.02  -4.24c
iter:  19 18:33:30  -185.009566c -7.25  -4.34c
iter:  20 18:36:13  -185.009659c -6.93  -4.43c
iter:  21 18:38:58  -185.009673c -7.51c -4.62c

Converged after 21 iterations.

Dipole moment: (-29.517388, 2.859507, -0.064035) |e|*Ang

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

Kinetic:       -331.624317
Potential:      +56.391625
External:        +0.000000
XC:             +96.546390
Entropy (-ST):   -3.508472
Local:           -4.569135
--------------------------
Free energy:   -186.763909
Extrapolated:  -185.009673

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45777    1.44305
  0   478     -0.45146    1.41732
  0   479     -0.43726    1.35701
  0   480     -0.40462    1.20721

  1   477     -0.40469    1.20755
  1   478     -0.39334    1.15264
  1   479     -0.38022    1.08804
  1   480     -0.36019    0.98810


Fermi level: -0.36257

No gap

Forces in eV/Ang:
  0 Pd    0.02258    0.00452   -0.03869
  1 Pd    0.00340   -0.00756   -0.02711
  2 Pd   -0.00855    0.00385   -0.02011
  3 Pd    0.00545    0.00129   -0.03801
  4 Pd   -0.03007   -0.03148   -0.00433
  5 Pd   -0.02825   -0.00018    0.01606
  6 Pd   -0.01123   -0.00097    0.03759
  7 Au    0.03021    0.05359    0.05218
  8 Pd   -0.00507    0.02126    0.06087
  9 Au   -0.02887   -0.02715    0.01311
 10 Pd   -0.01527    0.00689    0.00622
 11 Pd    0.00101    0.01860    0.00068
 12 Pd    0.00948   -0.01883   -0.01687
 13 Pd   -0.00894    0.00163   -0.01659
 14 Pd   -0.02187   -0.02006   -0.01294
 15 Au   -0.00689   -0.00262    0.02024
 16 Pd   -0.01155    0.01991   -0.02377
 17 Pd   -0.00165   -0.01385   -0.03911
 18 Pd   -0.00137    0.00529   -0.05304
 19 Pd   -0.00301   -0.00167   -0.02618
 20 Pd    0.04694    0.02568   -0.01051
 21 Pd    0.01469    0.00817   -0.01044
 22 Pd    0.00525    0.01525   -0.00046
 23 Pd   -0.06475   -0.02265    0.01359
 24 Au    0.01185    0.00418    0.00444
 25 Pd    0.02652   -0.01924    0.03292
 26 Pd    0.00942   -0.00534    0.01069
 27 Pd   -0.00344   -0.02062    0.02282
 28 Pd   -0.02748   -0.00588   -0.00754
 29 Pd    0.01051    0.02245   -0.00802
 30 Au    0.01851   -0.00595    0.03398
 31 Pd    0.01053    0.02452   -0.02512
 32 Pd    0.02092   -0.01718   -0.04180
 33 Pd   -0.00122   -0.01907   -0.04763
 34 Pd   -0.02386    0.00603   -0.04062
 35 Pd   -0.00462   -0.00063   -0.03462
 36 Pd    0.01478    0.01940    0.02499
 37 Pd    0.00198    0.01583   -0.00041
 38 Pd    0.02574   -0.00667    0.01124
 39 Au   -0.00214   -0.00029   -0.00146
 40 Pd   -0.00232   -0.00660    0.00541
 41 Au    0.01781    0.00832    0.01503
 42 Pd    0.01260    0.05116    0.04577
 43 Pd    0.00002    0.01183    0.03441
 44 Pd   -0.02282   -0.01669   -0.00534
 45 Au   -0.00521    0.02418    0.03551
 46 Pd    0.02651   -0.00960    0.01195
 47 Au    0.02499    0.01038    0.03158
 48 Pd    0.00654    0.00941   -0.03744
 49 Pd    0.02386   -0.00391   -0.02206
 50 Pd    0.01116    0.02010   -0.02047
 51 Pd   -0.00975   -0.00551   -0.02023
 52 Pd   -0.02785   -0.01321   -0.03965
 53 Au    0.00046   -0.01660   -0.01165
 54 Au   -0.02397   -0.01841   -0.01897
 55 Pd    0.04669   -0.00729    0.01316
 56 Au    0.02971   -0.00726    0.02344
 57 Pd   -0.01963   -0.00351    0.00597
 58 Pd   -0.04135   -0.03692    0.03825
 59 Pd   -0.00166   -0.01432   -0.01601
 60 Pd    0.01325    0.03415    0.01696
 61 Pd   -0.02577   -0.01395   -0.01029
 62 Pd   -0.00345   -0.00454   -0.01451
 63 Au   -0.01728   -0.02038    0.01281

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690194   -0.001262    9.974122    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120625    2.465551    9.967927    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.551913   -0.010054    9.985454    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962517    2.459352    9.996262    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380087    3.287903   12.295631    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.954236    0.835478   12.307228    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.553955    3.269849   12.288023    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121643    0.820217   12.295438    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539923    1.625766   14.651250    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.948351    4.083860   14.631540    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379967    1.627492   14.625948    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.795628    4.083232   14.609518    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.187785    4.937346   16.948835    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800676    2.460505   16.931415    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.401184    4.924759   16.973096    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.993637    2.462694   17.094316    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.559072    4.901129    9.954444    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965697    7.378017    9.988944    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.384765    4.915663   10.000200    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.792665    7.368409   10.015710    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.199116    8.177660   12.315934    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800786    5.726180   12.300883    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.371144    8.186749   12.295155    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.975952    5.735833   12.272695    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.384538    6.572683   14.628162    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.800614    9.016865   14.633496    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.203015    6.570939   14.610511    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.614246    9.031739   14.633500    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.397340   -0.004196   16.933778    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.608793    7.359817   16.967797    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.533683   -0.036807   17.067803    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794063    7.356583   16.964709    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.366957    0.019553    9.941724    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796656    2.473346    9.960834    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.880459   -0.002826    9.974573    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.279174    2.454532   10.005033    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.688020    3.267378   12.298266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.285060    0.817771   12.309701    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.210084    3.286731   12.293195    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.806790    0.837922   12.283913    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.219378    1.627299   14.631323    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.622119    4.079242   14.637942    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.694917    1.621060   14.640901    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121183    4.070298   14.635087    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.548950    4.940127   16.962844    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.112429    2.465650   17.066704    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694664    4.918837   16.995801    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.256010    2.447402   17.099216    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.208683    4.906328    9.982745    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.613093    7.368017    9.961998    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.685437    4.904604    9.969628    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.141708    7.382005    9.960965    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.573491    8.194719   12.308008    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.139775    5.712216   12.279271    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.032341    8.200654   12.274290    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.605055    5.723494   12.274894    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.052242    6.566943   14.664961    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.488151    9.017451   14.643311    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539066    6.579979   14.636584    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952836    9.027671   14.605094    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.678394   -0.033164   16.930689    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.974248    7.383915   16.959211    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.870988   -0.001322   16.944476    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.136632    7.379025   17.106666    ( 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 18:43:05  -185.702225  -2.83
iter:   2 18:45:54  -188.836151  -2.55  -2.41
iter:   3 18:48:42  -185.267888  -2.89  -2.06
iter:   4 18:51:31  -185.047885  -3.75  -2.67
iter:   5 18:54:21  -185.027291c -4.37  -3.06
iter:   6 18:57:11  -185.022384c -4.84  -3.26
iter:   7 19:00:00  -185.022164c -5.03  -3.38
iter:   8 19:02:47  -185.019110c -5.18  -3.44
iter:   9 19:05:37  -185.018781c -5.86  -3.65
iter:  10 19:08:29  -185.018827c -6.16  -3.71
iter:  11 19:11:19  -185.018394c -5.78  -3.77
iter:  12 19:14:11  -185.018980c -6.19  -3.94
iter:  13 19:17:05  -185.018341c -6.47  -3.96
iter:  14 19:19:59  -185.018343c -6.55  -4.15c
iter:  15 19:22:52  -185.018137c -6.73  -4.30c
iter:  16 19:25:45  -185.018193c -6.96  -4.40c
iter:  17 19:28:41  -185.018081c -7.29  -4.44c
iter:  18 19:31:33  -185.018131c -7.17  -4.51c
iter:  19 19:34:23  -185.018025c -7.54c -4.62c

Converged after 19 iterations.

Dipole moment: (-29.819509, 3.013073, -0.065063) |e|*Ang

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

Kinetic:       -335.479870
Potential:      +59.542922
External:        +0.000000
XC:             +97.245273
Entropy (-ST):   -3.505786
Local:           -4.573458
--------------------------
Free energy:   -186.770918
Extrapolated:  -185.018025

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46063    1.44430
  0   478     -0.45431    1.41861
  0   479     -0.43903    1.35363
  0   480     -0.40660    1.20452

  1   477     -0.40708    1.20682
  1   478     -0.39549    1.15074
  1   479     -0.38201    1.08430
  1   480     -0.36243    0.98659


Fermi level: -0.36511

No gap

Forces in eV/Ang:
  0 Pd    0.01636    0.00376    0.01202
  1 Pd    0.00265   -0.00038    0.01438
  2 Pd   -0.00573    0.00972    0.00249
  3 Pd   -0.00458    0.00245   -0.00783
  4 Pd   -0.00907   -0.00498   -0.01261
  5 Pd   -0.00361   -0.00902    0.01630
  6 Pd   -0.01014    0.00572    0.01822
  7 Au   -0.00829    0.01394    0.05233
  8 Pd   -0.00748   -0.00644    0.02091
  9 Au    0.00195    0.00825   -0.00900
 10 Pd    0.00627   -0.00900   -0.00435
 11 Pd    0.00638    0.00716   -0.00927
 12 Pd    0.00908   -0.01242   -0.00281
 13 Pd   -0.00227   -0.00868   -0.00424
 14 Pd   -0.01672   -0.00833   -0.01530
 15 Au   -0.00499   -0.00700   -0.00753
 16 Pd   -0.01446    0.00893    0.01397
 17 Pd    0.00036   -0.00536   -0.00534
 18 Pd   -0.00809   -0.00065   -0.00816
 19 Pd    0.00580    0.00069   -0.01223
 20 Pd    0.01246    0.00786   -0.00637
 21 Pd    0.00716    0.00750   -0.02235
 22 Pd    0.00407    0.01037   -0.00367
 23 Pd   -0.01555   -0.00441    0.01354
 24 Au   -0.01401   -0.00536   -0.01378
 25 Pd    0.00493   -0.00310    0.00335
 26 Pd    0.01905   -0.01003    0.00089
 27 Pd    0.00718   -0.01639    0.00020
 28 Pd   -0.01144    0.00376    0.00862
 29 Pd    0.01026    0.00797   -0.00602
 30 Au    0.00739    0.00579    0.00614
 31 Pd    0.00522    0.01242   -0.02365
 32 Pd    0.00562   -0.02139    0.00517
 33 Pd    0.00070   -0.01002    0.00208
 34 Pd   -0.00468    0.00153   -0.01611
 35 Pd    0.00637    0.01010   -0.01267
 36 Pd    0.00943    0.00855    0.00732
 37 Pd    0.01537   -0.00002    0.00067
 38 Pd    0.00866    0.00676    0.00234
 39 Au   -0.01083   -0.00259    0.01201
 40 Pd   -0.01295   -0.01016   -0.00233
 41 Au   -0.00744    0.02060   -0.00751
 42 Pd    0.00788    0.00045    0.00393
 43 Pd    0.00487    0.01839    0.01403
 44 Pd   -0.02071   -0.02017    0.02022
 45 Au    0.00542    0.01126    0.02589
 46 Pd    0.01547    0.00334    0.01352
 47 Au    0.00030   -0.00157   -0.00941
 48 Pd    0.01497    0.00944    0.00949
 49 Pd    0.01514   -0.00259   -0.00162
 50 Pd    0.01050    0.00277   -0.00074
 51 Pd   -0.01176   -0.00903   -0.01441
 52 Pd   -0.00177   -0.00570   -0.01403
 53 Au    0.00584   -0.01841   -0.00162
 54 Au   -0.01188    0.01549    0.00228
 55 Pd    0.00047   -0.01208    0.00898
 56 Au   -0.01348   -0.01011    0.00822
 57 Pd   -0.00607    0.02142   -0.00758
 58 Pd    0.01131   -0.02068    0.00516
 59 Pd   -0.00116   -0.01028   -0.00365
 60 Pd    0.00846    0.02430    0.02170
 61 Pd   -0.02029   -0.00368   -0.01824
 62 Pd   -0.00632   -0.00180   -0.02092
 63 Au   -0.01200   -0.00074   -0.02480

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.692321   -0.000729    9.974871    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120961    2.465370    9.969000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.551133   -0.008979    9.985510    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962117    2.459613    9.994848    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.378797    3.287026   12.294142    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953588    0.834571   12.308918    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.552766    3.270271   12.290118    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121063    0.822197   12.301057    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539155    1.625373   14.655588    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.948517    4.084282   14.631348    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.380041    1.626877   14.625770    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.795976    4.084302   14.608439    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.188944    4.935749   16.948136    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800447    2.459632   16.930560    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.399048    4.923664   16.971096    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.992690    2.461846   17.094039    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.557503    4.902240    9.955089    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965761    7.377255    9.987602    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383954    4.915679    9.998506    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793219    7.368478   10.014109    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.200786    8.178961   12.315009    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.801476    5.727070   12.298405    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.371889    8.188142   12.294629    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.973771    5.735066   12.274315    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.382985    6.571789   14.626637    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.801607    9.016503   14.634474    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.205224    6.569785   14.610652    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.614938    9.029809   14.633997    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.395744   -0.003977   16.934475    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.610085    7.360834   16.967151    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.534607   -0.035761   17.069293    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794661    7.358137   16.961981    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.367904    0.017217    9.941448    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796736    2.472047    9.960191    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.879614   -0.002533    9.972235    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.279743    2.455523   10.003227    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.689210    3.268509   12.299268    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.286791    0.818050   12.309510    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.211241    3.287208   12.293373    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.805526    0.837390   12.284551    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.218421    1.626463   14.631441    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.621799    4.081153   14.638073    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.695749    1.622096   14.642718    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121381    4.072287   14.637331    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.546660    4.937751   16.964844    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.113190    2.466797   17.070169    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.696421    4.919004   16.997471    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.256350    2.447559   17.098929    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.210281    4.907386    9.982926    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.614949    7.367626    9.961174    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.686660    4.905180    9.969045    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.140378    7.381024    9.959112    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.572420    8.193930   12.305900    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.139812    5.710678   12.279134    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.031364    8.201641   12.274385    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.606191    5.722299   12.275992    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.051676    6.565982   14.665867    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.487053    9.019075   14.642435    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539421    6.577459   14.637740    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952769    9.026389   14.604422    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.679507   -0.030095   16.933001    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.971812    7.383331   16.957109    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.870316   -0.001601   16.942069    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.135065    7.378731   17.104808    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:38:36  -185.055887  -3.80
iter:   2 19:41:30  -185.035262  -4.02  -3.04
iter:   3 19:44:23  -185.036200c -4.77  -3.30
iter:   4 19:47:15  -185.021217c -5.26  -3.23
iter:   5 19:50:07  -185.020624c -5.84  -3.68
iter:   6 19:52:59  -185.020376c -5.84  -3.83
iter:   7 19:55:52  -185.020228c -6.09  -3.97
iter:   8 19:58:44  -185.020193c -6.56  -4.10c
iter:   9 20:01:37  -185.020368c -6.81  -4.18c
iter:  10 20:04:29  -185.020123c -6.86  -4.21c
iter:  11 20:07:22  -185.020189c -6.86  -4.13c
iter:  12 20:10:15  -185.020169c -7.31  -4.41c
iter:  13 20:13:08  -185.020169c -7.58c -4.47c

Converged after 13 iterations.

Dipole moment: (-29.733619, 2.796975, -0.064756) |e|*Ang

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

Kinetic:       -336.359887
Potential:      +60.325275
External:        +0.000000
XC:             +97.320292
Entropy (-ST):   -3.505476
Local:           -4.553110
--------------------------
Free energy:   -186.772907
Extrapolated:  -185.020169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46087    1.44455
  0   478     -0.45459    1.41899
  0   479     -0.43893    1.35241
  0   480     -0.40673    1.20426

  1   477     -0.40727    1.20683
  1   478     -0.39573    1.15099
  1   479     -0.38212    1.08394
  1   480     -0.36255    0.98629


Fermi level: -0.36529

No gap

Forces in eV/Ang:
  0 Pd    0.00414    0.00347    0.02084
  1 Pd    0.00353   -0.01119    0.01537
  2 Pd   -0.00660    0.01145    0.01524
  3 Pd   -0.00267   -0.00229    0.00623
  4 Pd    0.00373    0.00558   -0.01141
  5 Pd   -0.01170    0.01244   -0.00287
  6 Pd    0.01273   -0.01055    0.00082
  7 Au    0.00204   -0.00475    0.00771
  8 Pd    0.00342    0.00099    0.00347
  9 Au    0.00606   -0.01318   -0.00719
 10 Pd    0.00011    0.00932   -0.00441
 11 Pd    0.00158   -0.00215   -0.01074
 12 Pd   -0.01539    0.00005    0.00985
 13 Pd   -0.00225    0.00558    0.00617
 14 Pd    0.00834    0.00416   -0.00092
 15 Au    0.01339    0.00348   -0.00174
 16 Pd    0.00611   -0.00193    0.00993
 17 Pd    0.00550    0.00394    0.01123
 18 Pd   -0.00129   -0.00236    0.00853
 19 Pd    0.00067    0.00234   -0.00007
 20 Pd   -0.01387   -0.00559   -0.00692
 21 Pd   -0.00454    0.00519   -0.01405
 22 Pd   -0.00113   -0.00522   -0.01088
 23 Pd    0.01347    0.00915   -0.01754
 24 Au    0.01771    0.01117   -0.01114
 25 Pd   -0.00938   -0.01741    0.00646
 26 Pd   -0.02316    0.00550   -0.00740
 27 Pd   -0.00607   -0.00173   -0.00110
 28 Pd    0.00509    0.00398    0.01646
 29 Pd   -0.01437    0.00212    0.01143
 30 Au   -0.00541   -0.01113    0.00837
 31 Pd   -0.00697   -0.00394   -0.01527
 32 Pd   -0.00366    0.00264    0.00535
 33 Pd    0.00337    0.00115    0.01406
 34 Pd    0.01138    0.00444    0.00556
 35 Pd    0.00037   -0.00192    0.00336
 36 Pd   -0.01428   -0.00623    0.00083
 37 Pd   -0.01472   -0.00175   -0.00671
 38 Pd   -0.00395   -0.00955   -0.00761
 39 Au    0.01776    0.01018   -0.00729
 40 Pd    0.00966    0.00381   -0.01571
 41 Au   -0.00511   -0.01549   -0.00611
 42 Pd   -0.01511   -0.00194    0.00906
 43 Pd   -0.00055   -0.00647    0.00667
 44 Pd    0.00504    0.00213    0.02561
 45 Au   -0.01011   -0.00088    0.02004
 46 Pd   -0.00776   -0.00411    0.01750
 47 Au   -0.00556   -0.00348   -0.00941
 48 Pd   -0.00108   -0.00265    0.01243
 49 Pd   -0.00266    0.00056    0.00400
 50 Pd   -0.00109   -0.00625   -0.00190
 51 Pd    0.00236   -0.00040   -0.00189
 52 Pd    0.00914    0.00266   -0.00284
 53 Au   -0.00102    0.01437    0.00474
 54 Au    0.00497   -0.00924    0.00264
 55 Pd   -0.00914    0.00377   -0.01009
 56 Au    0.00482    0.00400   -0.01211
 57 Pd    0.01232   -0.00694   -0.00963
 58 Pd   -0.00333    0.01534   -0.01130
 59 Pd    0.00259    0.00311   -0.00379
 60 Pd   -0.00506   -0.00663    0.00907
 61 Pd    0.00353    0.00947   -0.00235
 62 Pd    0.00585   -0.00519   -0.00346
 63 Au    0.00570    0.01065   -0.01202

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    48.901    48.900   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    260.921   260.921   1.2% |
Hamiltonian:                                32.860     0.146   0.0% |
 Atomic:                                     6.318     4.589   0.0% |
  XC Correction:                             1.730     1.730   0.0% |
 Calculate atomic Hamiltonians:             19.901    19.901   0.1% |
 Communicate:                                0.047     0.047   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.060     0.060   0.0% |
 XC 3D grid:                                 6.386     6.386   0.0% |
LCAO initialization:                       240.285     0.386   0.0% |
 LCAO eigensolver:                           9.575     0.002   0.0% |
  Calculate projections:                     0.143     0.143   0.0% |
  DenseAtomicCorrection:                     0.107     0.107   0.0% |
  Distribute overlap matrix:                 0.016     0.016   0.0% |
  Orbital Layouts:                           1.500     1.500   0.0% |
  Potential matrix:                          7.748     7.748   0.0% |
  Sum over cells:                            0.060     0.060   0.0% |
 LCAO to grid:                             228.055   228.055   1.0% |
 Set positions (LCAO WFS):                   2.269     0.556   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.288     1.288   0.0% |
  ST tci:                                    0.343     0.343   0.0% |
  mktci:                                     0.079     0.079   0.0% |
PWDescriptor:                                0.654     0.654   0.0% |
Redistribute:                                0.072     0.072   0.0% |
SCF-cycle:                               21267.591   911.068   4.2% |-|
 Davidson:                               18245.618  3594.183  16.4% |------|
  Apply H:                                1539.089  1510.111   6.9% |--|
   HMM T:                                   28.978    28.978   0.1% |
  Subspace diag:                          2923.832     0.046   0.0% |
   calc_h_matrix:                         2042.993   563.670   2.6% ||
    Apply H:                              1479.323  1448.573   6.6% |--|
     HMM T:                                 30.750    30.750   0.1% |
   diagonalize:                             66.520    66.520   0.3% |
   rotate_psi:                             814.273   814.273   3.7% ||
  calc. matrices:                         6400.318  3397.167  15.5% |-----|
   Apply H:                               3003.152  2945.591  13.4% |----|
    HMM T:                                  57.561    57.561   0.3% |
  diagonalize:                            2380.945  2380.945  10.8% |---|
  rotate_psi:                             1407.250  1407.250   6.4% |--|
 Density:                                 1367.863     0.010   0.0% |
  Atomic density matrices:                   3.472     3.472   0.0% |
  Mix:                                     555.398   555.398   2.5% ||
  Multipole moments:                         0.183     0.183   0.0% |
  Pseudo density:                          808.800   808.791   3.7% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              673.888     3.166   0.0% |
  Atomic:                                   90.778    51.254   0.2% |
   XC Correction:                           39.523    39.523   0.2% |
  Calculate atomic Hamiltonians:           439.321   439.321   2.0% ||
  Communicate:                               0.559     0.559   0.0% |
  Poisson:                                   1.583     1.583   0.0% |
  XC 3D grid:                              138.483   138.483   0.6% |
 Orthonormalize:                            69.153     0.004   0.0% |
  calc_s_matrix:                            12.044    12.044   0.1% |
  inverse-cholesky:                          0.996     0.996   0.0% |
  projections:                              38.727    38.727   0.2% |
  rotate_psi_s:                             17.383    17.383   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      99.302    99.302   0.5% |
-------------------------------------------------------------------
Total:                                             21950.588 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 20:13:56 2023
