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

User:   lacmarco@node032.cluster
Date:   Mon Mar 27 15:56:02 2023
Arch:   x86_64
Pid:    93282
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.07 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     Au    PPd    PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PAu    Pd     Au            
       Pd     Pd    PPd    PAu    Pd     Pd                 
                          Pd     Au     Pd     Pd           
               Pd    APd    APd    PAu    Pd                
                                                            
                Pd    PPd    PPd    APd    Pd               
           Pd    PPd    PPd    PPd    Au                    
                                                            
            Pd     Pd     Pd     Pd                         
       Au     Pd     Pd     Au                              
                                                            
                                                            
                                                            
                                                            

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 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 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 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Au     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 Au     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 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Au    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 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 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 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 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 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 16:03:38  -241.173755
iter:   2 16:06:15  -223.791358  -1.30  -1.20
iter:   3 16:08:56  -211.006919  -1.38  -1.27
iter:   4 16:11:40  -221.944377  -0.69  -1.34
iter:   5 16:14:28  -196.393898  -1.29  -1.50
iter:   6 16:17:11  -190.263028  -2.05  -1.77
iter:   7 16:20:00  -188.101921  -2.36  -1.83
iter:   8 16:22:41  -187.159499  -1.99  -1.90
iter:   9 16:25:24  -186.735277  -2.56  -2.02
iter:  10 16:28:07  -186.219715  -2.90  -2.05
iter:  11 16:30:52  -186.231446  -3.24  -2.15
iter:  12 16:33:33  -185.990224c -3.13  -2.18
iter:  13 16:36:17  -185.885227c -3.16  -2.34
iter:  14 16:39:02  -185.815679c -3.35  -2.48
iter:  15 16:41:44  -185.935131c -3.67  -2.63
iter:  16 16:44:28  -185.718033c -3.88  -2.54
iter:  17 16:47:09  -185.705682c -3.82  -2.83
iter:  18 16:49:53  -185.698335c -4.24  -2.99
iter:  19 16:52:38  -185.687943c -4.69  -3.08
iter:  20 16:55:21  -185.687681c -4.84  -3.20
iter:  21 16:58:05  -185.701941c -4.71  -3.26
iter:  22 17:00:49  -185.686850c -4.96  -3.12
iter:  23 17:03:32  -185.685028c -5.35  -3.33
iter:  24 17:06:14  -185.685894c -5.54  -3.50
iter:  25 17:08:57  -185.684386c -5.81  -3.53
iter:  26 17:11:41  -185.684591c -6.16  -3.67
iter:  27 17:14:25  -185.684731c -5.79  -3.71
iter:  28 17:17:08  -185.684855c -6.17  -3.76
iter:  29 17:19:50  -185.684447c -6.07  -3.71
iter:  30 17:22:33  -185.684447c -6.50  -3.96
iter:  31 17:25:19  -185.684344c -6.47  -4.03c
iter:  32 17:28:03  -185.684371c -6.77  -4.04c
iter:  33 17:30:48  -185.684207c -6.64  -4.22c
iter:  34 17:33:34  -185.684234c -6.89  -4.34c
iter:  35 17:36:16  -185.684146c -7.28  -4.23c
iter:  36 17:38:59  -185.684118c -7.87c -4.51c

Converged after 36 iterations.

Dipole moment: (-32.161342, -0.025841, -0.000886) |e|*Ang

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

Kinetic:       -314.366748
Potential:      +40.521581
External:        +0.000000
XC:             +94.391820
Entropy (-ST):   -3.569448
Local:           -4.446047
--------------------------
Free energy:   -187.468842
Extrapolated:  -185.684118

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45244    1.44144
  0   478     -0.43608    1.37327
  0   479     -0.43381    1.36344
  0   480     -0.41921    1.29849

  1   477     -0.38865    1.15384
  1   478     -0.37828    1.10283
  1   479     -0.35672    0.99539
  1   480     -0.34850    0.95435


Fermi level: -0.35764

No gap

Forces in eV/Ang:
  0 Pd    0.07833    0.18444   -0.07173
  1 Pd    0.00529   -0.03593    0.11986
  2 Pd   -0.03567    0.12296    0.05905
  3 Pd   -0.05703    0.09595    0.08855
  4 Pd    0.04258   -0.11497    0.05492
  5 Pd   -0.12049    0.07839    0.20474
  6 Pd    0.01195   -0.30018    0.04334
  7 Pd    0.07888    0.17703    0.10186
  8 Pd   -0.03184   -0.01730   -0.09387
  9 Pd    0.10705   -0.15011   -0.07668
 10 Pd   -0.30126    0.07875   -0.37189
 11 Pd   -0.08642    0.26134   -0.20533
 12 Pd   -0.08021    0.11297   -0.04056
 13 Au   -0.02111    0.24064    0.62063
 14 Pd    0.05743    0.11030   -0.07213
 15 Pd   -0.14134   -0.02037   -0.04216
 16 Pd    0.01353   -0.09394   -0.12895
 17 Pd   -0.12683   -0.05599   -0.21549
 18 Pd   -0.12168   -0.19162   -0.07133
 19 Au    0.03717    0.11656   -0.62747
 20 Pd    0.24897    0.08321    0.23626
 21 Pd    0.14288   -0.22897    0.35916
 22 Au   -0.01639    0.28160    0.23251
 23 Au    0.09623   -0.22344    0.01488
 24 Pd    0.09046   -0.02617    0.24922
 25 Pd    0.07855    0.05260    0.07356
 26 Pd   -0.16924    0.00985   -0.07710
 27 Pd   -0.21514    0.08855   -0.20407
 28 Au   -0.11922   -0.16003    0.46799
 29 Pd   -0.21098    0.05709    0.06598
 30 Pd   -0.12485    0.00957   -0.10149
 31 Pd    0.02105   -0.00009   -0.13589
 32 Au   -0.21121   -0.01073   -0.42394
 33 Pd   -0.07621    0.14091    0.06653
 34 Au    0.19188   -0.00195   -0.44721
 35 Pd    0.13349    0.00900    0.08850
 36 Pd   -0.04931   -0.18760    0.03953
 37 Pd    0.10409    0.18238    0.06217
 38 Pd    0.00018    0.00498    0.07039
 39 Pd   -0.06919    0.08651    0.21985
 40 Au    0.17706   -0.08693   -0.22305
 41 Pd   -0.09169   -0.07359   -0.22205
 42 Pd    0.18485   -0.00036   -0.07512
 43 Pd    0.06629   -0.41571   -0.19420
 44 Au    0.21853   -0.00777    0.42057
 45 Pd   -0.00475   -0.25067   -0.07089
 46 Au   -0.20633   -0.14475    0.60662
 47 Pd    0.15269   -0.06240    0.06326
 48 Au    0.08302   -0.15967   -0.42804
 49 Pd    0.11528    0.02667    0.01478
 50 Pd    0.05493   -0.04357   -0.01195
 51 Pd   -0.02699   -0.13244   -0.07830
 52 Pd   -0.13752    0.15624    0.17819
 53 Au   -0.11756   -0.06401   -0.19464
 54 Pd   -0.11427    0.11054    0.08080
 55 Pd   -0.12557   -0.00257    0.09045
 56 Au   -0.13488    0.24236   -0.04763
 57 Pd    0.12711   -0.08210   -0.21966
 58 Pd    0.18870    0.23132    0.10249
 59 Pd    0.01404   -0.09445    0.09956
 60 Pd    0.02660   -0.00706   -0.13069
 61 Pd    0.07418    0.12391   -0.10727
 62 Pd    0.18615   -0.20303    0.06759
 63 Pd    0.12373    0.17464    0.10924

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.710105    0.018444    9.992827    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121565    2.453779   10.011986    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.536234    0.012296   10.005905    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952862    2.466967   10.008855    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381587    3.264999   12.322325    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.946516    0.826963   12.337307    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540996    3.246478   12.321166    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128924    0.836827   12.327018    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.536617    1.636518   14.624278    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.969270    4.080609   14.625997    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.347204    1.646123   14.596476    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787452    4.121754   14.613132    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.206837    4.926041   16.946442    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.793982    2.481436   17.012560    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.383072    4.925774   16.943285    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.944431    2.455335   16.946282    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541154    4.905350    9.987105    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.945882    7.366517    9.978451    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.365162    4.895582    9.992867    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.799811    7.383773    9.937253    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.239755    8.199561   12.340459    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.810381    5.710971   12.352748    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.375690    8.219400   12.340083    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.968188    5.711525   12.318321    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.386375    6.550375   14.658587    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.803949    9.015624   14.641021    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.197934    6.553977   14.625955    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.612109    9.019219   14.613258    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.365408   -0.016003   16.997296    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.612524    7.377825   16.957096    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.527315    0.000957   16.940348    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.798198    7.372107   16.936909    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.356208   -0.001073    9.957606    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.788473    2.471463   10.006653    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.883931   -0.000195    9.955279    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.296856    2.458272   10.008850    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697341    3.257736   12.320786    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.293916    0.837362   12.323050    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214876    3.276994   12.323871    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.789175    0.827775   12.338817    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.232564    1.629555   14.611360    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.624453    4.088261   14.611460    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.720757    1.638212   14.626153    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.127665    4.054049   14.614245    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.561653    4.913967   16.992554    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.120561    2.432305   16.943408    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.681639    4.900269   17.011160    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.298776    2.451132   16.956824    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.223160    4.898777    9.957196    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.645150    7.374783   10.001478    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.707765    4.910387    9.998805    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118337    7.358872    9.992170    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.526048    8.206865   12.334652    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.109280    5.727467   12.297369    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.040960    8.202294   12.324913    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.621065    5.733611   12.325878    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.038899    6.577229   14.628902    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.483863    9.002154   14.611700    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.558671    6.576124   14.643915    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.959969    9.000920   14.643621    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704932   -0.000706   16.937429    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.965983    7.384507   16.939771    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.883358   -0.020303   16.957256    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.133409    7.389580   16.961422    ( 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 17:43:13  -192.930049  -1.58
iter:   2 17:46:06  -192.820650  -1.69  -1.90
iter:   3 17:49:01  -193.372051  -2.07  -1.95
iter:   4 17:51:58  -186.559997  -2.62  -1.91
iter:   5 17:54:54  -186.183188  -3.19  -2.42
iter:   6 17:57:52  -186.054982  -3.45  -2.56
iter:   7 18:00:40  -186.009067c -3.67  -2.70
iter:   8 18:03:36  -185.987326c -3.73  -2.81
iter:   9 18:06:29  -185.990686c -3.90  -2.93
iter:  10 18:09:27  -185.975716c -4.62  -2.98
iter:  11 18:12:24  -185.970344c -5.12  -3.08
iter:  12 18:15:20  -185.967460c -5.08  -3.16
iter:  13 18:18:17  -185.966031c -4.73  -3.22
iter:  14 18:21:13  -185.966270c -5.27  -3.38
iter:  15 18:24:10  -185.967744c -5.42  -3.42
iter:  16 18:27:04  -185.967343c -5.53  -3.38
iter:  17 18:30:02  -185.965731c -5.61  -3.42
iter:  18 18:32:57  -185.964898c -5.77  -3.60
iter:  19 18:35:54  -185.964565c -5.84  -3.65
iter:  20 18:38:51  -185.964480c -6.06  -3.76
iter:  21 18:41:50  -185.964579c -6.19  -3.84
iter:  22 18:44:45  -185.965049c -5.99  -3.80
iter:  23 18:47:39  -185.964457c -6.10  -3.75
iter:  24 18:50:18  -185.964284c -6.77  -4.08c
iter:  25 18:53:09  -185.964344c -6.97  -4.11c
iter:  26 18:56:05  -185.964405c -6.99  -4.18c
iter:  27 18:58:51  -185.964416c -7.12  -4.24c
iter:  28 19:01:38  -185.964501c -7.10  -4.23c
iter:  29 19:04:24  -185.964501c -7.29  -4.21c
iter:  30 19:07:13  -185.964421c -7.32  -4.41c
iter:  31 19:10:03  -185.964509c -7.53c -4.48c

Converged after 31 iterations.

Dipole moment: (-31.054237, 1.256016, -0.000217) |e|*Ang

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

Kinetic:       -330.062499
Potential:      +53.891677
External:        +0.000000
XC:             +96.433951
Entropy (-ST):   -3.573320
Local:           -4.440978
--------------------------
Free energy:   -187.751169
Extrapolated:  -185.964509

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45670    1.43528
  0   478     -0.43971    1.36397
  0   479     -0.43744    1.35411
  0   480     -0.42468    1.29709

  1   477     -0.39361    1.14982
  1   478     -0.38163    1.09080
  1   479     -0.36363    1.00104
  1   480     -0.35520    0.95896


Fermi level: -0.36342

No gap

Forces in eV/Ang:
  0 Pd    0.06261    0.05016    0.00700
  1 Pd    0.01077    0.01135    0.05778
  2 Pd   -0.02738    0.05832    0.10092
  3 Pd   -0.03538    0.02062    0.06877
  4 Pd    0.02963   -0.05614   -0.05301
  5 Pd   -0.00380   -0.00599   -0.08858
  6 Pd    0.01356   -0.04030   -0.02147
  7 Pd    0.03343   -0.00772    0.02738
  8 Pd   -0.01121   -0.03843    0.03639
  9 Pd   -0.04117   -0.00426    0.04530
 10 Pd    0.03040   -0.02067    0.14853
 11 Pd   -0.01473   -0.09841    0.08633
 12 Pd   -0.02673    0.04229   -0.08102
 13 Au    0.00105   -0.01579    0.12815
 14 Pd    0.02371    0.04346   -0.02895
 15 Pd   -0.02384   -0.06357   -0.07374
 16 Pd    0.00158   -0.06648   -0.06174
 17 Pd   -0.01392   -0.03396    0.01103
 18 Pd    0.01037   -0.01915   -0.00029
 19 Au   -0.01214   -0.01283   -0.13302
 20 Pd   -0.06726   -0.01422   -0.07614
 21 Pd    0.03164    0.07282   -0.14115
 22 Au    0.08215   -0.04369   -0.09894
 23 Au    0.02325    0.02775   -0.01334
 24 Pd   -0.01384    0.03317    0.03433
 25 Pd    0.00845    0.03660    0.02396
 26 Pd   -0.01675    0.03572    0.02069
 27 Pd   -0.02044    0.09515    0.09795
 28 Au    0.00336    0.02794    0.10169
 29 Pd   -0.09725    0.01163   -0.01162
 30 Pd   -0.04788    0.00072   -0.05955
 31 Pd    0.01571    0.03392   -0.03068
 32 Au    0.00380    0.04221   -0.14703
 33 Pd   -0.02071   -0.03176    0.08463
 34 Au   -0.01193    0.01938   -0.15545
 35 Pd    0.05524    0.00857    0.05055
 36 Pd   -0.02731   -0.00966   -0.01009
 37 Pd    0.00888    0.02394   -0.08678
 38 Pd   -0.00880    0.01987   -0.09929
 39 Pd   -0.04565   -0.02070   -0.16997
 40 Au   -0.08867    0.02622    0.23882
 41 Pd    0.04743    0.03229    0.03489
 42 Pd    0.04886   -0.05977    0.00581
 43 Pd    0.01257    0.04354    0.08284
 44 Au   -0.03460    0.00371    0.13012
 45 Pd    0.01065   -0.06454   -0.04346
 46 Au    0.02049   -0.00441    0.16529
 47 Pd    0.01129   -0.06673   -0.04162
 48 Au   -0.00438    0.01928   -0.19083
 49 Pd    0.01479   -0.03277    0.05007
 50 Pd   -0.00047   -0.05194   -0.01906
 51 Pd    0.00064    0.00413   -0.02880
 52 Pd   -0.01301    0.05474   -0.08511
 53 Au    0.01486   -0.04921    0.04132
 54 Pd   -0.01151    0.12269   -0.10126
 55 Pd   -0.07210   -0.03399   -0.06343
 56 Au    0.02699   -0.10503    0.18876
 57 Pd   -0.05293    0.08856    0.08070
 58 Pd    0.00793   -0.09808    0.04237
 59 Pd    0.07178    0.02020    0.04919
 60 Pd    0.01776   -0.01202   -0.06837
 61 Pd    0.07152    0.04726    0.02338
 62 Pd    0.02093    0.01436   -0.01371
 63 Pd    0.01081   -0.00951    0.02596

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717757    0.026273    9.992558    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122767    2.454466   10.019712    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532868    0.020122   10.017301    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948360    2.470466   10.017296    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385286    3.257512   12.317539    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.944435    0.827430   12.330887    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542583    3.238065   12.319523    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.133528    0.838491   12.331308    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.534998    1.632250   14.626779    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966453    4.078067   14.629671    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.346181    1.645057   14.606841    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.784702    4.115095   14.619307    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.202917    4.932048   16.937389    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.793797    2.483143   17.034650    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.386358    4.931866   16.939245    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.939960    2.448392   16.937969    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541508    4.897075    9.978837    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.942653    7.362177    9.976597    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.364549    4.890900    9.991841    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.799058    7.384057    9.914558    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.236186    8.199234   12.335783    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.815691    5.715401   12.342978    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.384066    8.218756   12.332966    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.971966    5.711311   12.317131    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.386189    6.553484   14.665663    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.805931    9.020192   14.644558    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.193816    6.557856   14.627045    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.606963    9.030421   14.620669    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.364095   -0.015310   17.014483    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.599392    7.379840   16.956800    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.520556    0.001166   16.932693    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.800137    7.375659   16.931798    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.353657    0.003198    9.936286    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.785240    2.470104   10.016448    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.885361    0.001808    9.932751    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.304506    2.459295   10.015381    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.693792    3.254105   12.320280    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.296300    0.842417   12.314827    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.213957    3.279145   12.314453    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.783427    0.826815   12.324083    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.225749    1.631088   14.633261    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628141    4.090616   14.612014    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.728456    1.631946   14.625712    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.129908    4.052805   14.620210    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.561080    4.914247   17.012056    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121610    2.422045   16.937866    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.680904    4.897785   17.036945    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.302091    2.443271   16.953348    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.223861    4.898567    9.931230    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.648309    7.371723   10.006929    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708483    4.904337    9.996642    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118027    7.357456    9.988059    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.522765    8.214780   12.328225    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.109195    5.721418   12.298978    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.038159    8.216689   12.315434    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.611760    5.730015   12.320496    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.039842    6.569611   14.648009    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.480093    9.010284   14.617086    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.562137    6.569080   14.649784    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.967684    9.001716   14.650164    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.707164   -0.002063   16.928442    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.974510    7.391188   16.940722    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.888150   -0.021634   16.956764    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.136269    7.391022   16.965667    ( 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 19:14:09  -187.381493  -2.39
iter:   2 19:17:03  -187.426586  -2.41  -2.27
iter:   3 19:19:56  -187.579062c -2.79  -2.32
iter:   4 19:22:43  -186.072759  -3.41  -2.22
iter:   5 19:25:35  -186.036026  -4.28  -2.94
iter:   6 19:28:25  -186.025560c -4.31  -3.08
iter:   7 19:31:15  -186.020642c -4.95  -3.17
iter:   8 19:34:04  -186.017129c -4.63  -3.28
iter:   9 19:36:57  -186.016348c -5.15  -3.44
iter:  10 19:39:50  -186.016496c -5.53  -3.53
iter:  11 19:42:42  -186.015993c -5.80  -3.55
iter:  12 19:45:34  -186.015844c -5.84  -3.62
iter:  13 19:48:27  -186.015722c -5.69  -3.74
iter:  14 19:51:19  -186.015723c -6.14  -3.79
iter:  15 19:54:12  -186.015737c -6.54  -3.91
iter:  16 19:57:06  -186.015595c -6.51  -3.94
iter:  17 20:00:03  -186.015680c -6.33  -4.05c
iter:  18 20:02:55  -186.015532c -6.42  -4.07c
iter:  19 20:05:46  -186.015409c -7.00  -4.32c
iter:  20 20:08:35  -186.015418c -7.15  -4.42c
iter:  21 20:11:23  -186.015374c -7.43c -4.45c

Converged after 21 iterations.

Dipole moment: (-30.777119, 0.690692, 0.001629) |e|*Ang

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

Kinetic:       -333.183665
Potential:      +56.434164
External:        +0.000000
XC:             +97.022792
Entropy (-ST):   -3.573418
Local:           -4.501957
--------------------------
Free energy:   -187.802083
Extrapolated:  -186.015374

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46095    1.43288
  0   478     -0.44464    1.36435
  0   479     -0.44189    1.35239
  0   480     -0.42822    1.29115

  1   477     -0.39611    1.13835
  1   478     -0.38523    1.08463
  1   479     -0.36831    1.00026
  1   480     -0.36083    0.96289


Fermi level: -0.36826

No gap

Forces in eV/Ang:
  0 Pd    0.02699   -0.00365   -0.01056
  1 Pd    0.00715    0.02037    0.00030
  2 Pd   -0.00747    0.00544    0.03240
  3 Pd   -0.00947    0.00231   -0.00719
  4 Pd    0.00543    0.01311    0.03662
  5 Pd    0.03984   -0.02361   -0.03407
  6 Pd    0.00869    0.05429    0.03557
  7 Pd   -0.00841   -0.03868    0.03310
  8 Pd    0.01866    0.01191   -0.01722
  9 Pd   -0.03622    0.01490    0.01934
 10 Pd    0.05877   -0.02202    0.10391
 11 Pd   -0.00561   -0.07239    0.01250
 12 Pd    0.00751   -0.00331   -0.03752
 13 Au   -0.01066   -0.01342    0.11229
 14 Pd   -0.01105    0.00457    0.01049
 15 Pd    0.00184   -0.01886   -0.01695
 16 Pd   -0.00941   -0.01634   -0.02668
 17 Pd    0.00665   -0.01283    0.02059
 18 Pd    0.02196    0.01197   -0.01507
 19 Au   -0.01196   -0.00787   -0.08833
 20 Pd   -0.04497   -0.02237   -0.05525
 21 Pd   -0.00924    0.03845   -0.12297
 22 Au    0.01607   -0.04184   -0.07439
 23 Au   -0.00315    0.02643    0.00518
 24 Pd   -0.00702    0.00870   -0.07705
 25 Pd   -0.00696   -0.02157   -0.06562
 26 Pd    0.01746    0.02142   -0.04679
 27 Pd    0.05561   -0.00541    0.03798
 28 Au    0.01477    0.00703    0.07722
 29 Pd   -0.02629    0.01391    0.01844
 30 Pd   -0.00412   -0.00970    0.03289
 31 Pd    0.00120    0.02898    0.03434
 32 Au    0.00288    0.01591   -0.12937
 33 Pd    0.00897   -0.02623   -0.00147
 34 Au    0.00035    0.00852   -0.10647
 35 Pd    0.00677    0.00784   -0.01969
 36 Pd    0.00485    0.03339    0.04254
 37 Pd   -0.06305   -0.03114    0.00953
 38 Pd   -0.01248    0.00189   -0.00445
 39 Pd    0.02959   -0.01565   -0.06789
 40 Au   -0.04939    0.03103    0.01472
 41 Pd    0.04016    0.00491    0.04527
 42 Pd   -0.04558   -0.00526   -0.03950
 43 Pd   -0.00338    0.05934    0.09638
 44 Au   -0.02321   -0.00283    0.08474
 45 Pd   -0.00178    0.01017    0.01003
 46 Au    0.01438   -0.01258    0.10936
 47 Pd    0.00992   -0.00954   -0.00385
 48 Au   -0.01333    0.01441   -0.13826
 49 Pd   -0.00329   -0.01466    0.01366
 50 Pd    0.00779   -0.01642   -0.01942
 51 Pd    0.00091   -0.00471   -0.01249
 52 Pd    0.02355    0.01855   -0.04339
 53 Au   -0.00571    0.01993    0.05474
 54 Pd   -0.00221   -0.00376    0.01018
 55 Pd    0.01538    0.00790   -0.01962
 56 Au    0.01592   -0.02054    0.02973
 57 Pd   -0.05584    0.01622    0.04065
 58 Pd   -0.02160   -0.04843    0.00738
 59 Pd    0.00621    0.01529   -0.08237
 60 Pd    0.00582   -0.00815    0.02469
 61 Pd    0.02496    0.00621    0.06026
 62 Pd   -0.01596    0.00937    0.03711
 63 Pd   -0.00265   -0.01269    0.03119

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.725829    0.030639    9.990346    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124417    2.457549   10.024149    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.529963    0.025392   10.027746    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.944484    2.473101   10.020718    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388089    3.255214   12.321200    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.948537    0.824701   12.324376    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544687    3.240126   12.324377    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.134948    0.834780   12.338926    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.536804    1.631949   14.624679    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960558    4.078036   14.633667    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.352271    1.641867   14.624327    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.781987    4.103185   14.622495    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.201665    4.935115   16.927385    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.791975    2.483670   17.065922    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.386629    4.936124   16.938439    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.937170    2.442272   16.931351    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540368    4.890189    9.970164    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.941251    7.357884    9.977252    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.366653    4.889156    9.988615    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.797206    7.383860    9.886523    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.229673    8.196360   12.327146    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.817774    5.721480   12.322837    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.390158    8.214281   12.320342    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.973920    5.713525   12.317467    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.385716    6.556006   14.659239    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806369    9.019449   14.636947    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.193307    6.562882   14.620026    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.611327    9.035370   14.628219    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.364829   -0.015108   17.037197    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.587962    7.383242   16.959886    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.515955   -0.000112   16.933358    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801352    7.381588   16.933588    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.351392    0.007434    9.904250    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.784546    2.466605   10.021179    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.887456    0.003974    9.903400    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.309970    2.460994   10.016073    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.692536    3.256055   12.326662    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.288765    0.841414   12.312944    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.211684    3.280444   12.310005    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.784705    0.824677   12.308859    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.216577    1.635772   14.643824    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.635132    4.091887   14.617389    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.726529    1.628302   14.619093    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.130908    4.058049   14.635857    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.558951    4.913898   17.036602    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121789    2.417061   16.936316    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.681213    4.893732   17.069365    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.306185    2.437815   16.951648    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.222801    4.899457    9.895723    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.650096    7.368341   10.011554    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710367    4.898821    9.992682    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117826    7.355149    9.983760    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.523773    8.222282   12.320132    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.107455    5.721158   12.306443    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.035725    8.223498   12.313209    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.608892    5.729531   12.315779    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.041662    6.564838   14.660801    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470990    9.015810   14.623996    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.561873    6.560341   14.654302    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.972230    9.003669   14.641620    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.709241   -0.003945   16.927068    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.982649    7.396056   16.949340    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.889312   -0.022319   16.962548    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.138075    7.391058   16.973033    ( 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 20:15:13  -186.657027  -2.52
iter:   2 20:17:54  -186.744915  -2.72  -2.41
iter:   3 20:20:34  -186.787475c -3.11  -2.46
iter:   4 20:23:15  -186.071008  -3.73  -2.38
iter:   5 20:25:53  -186.058058  -4.57  -3.03
iter:   6 20:28:36  -186.052226c -4.43  -3.14
iter:   7 20:31:18  -186.049213c -5.07  -3.28
iter:   8 20:33:58  -186.047328c -4.96  -3.37
iter:   9 20:36:44  -186.046971c -5.55  -3.51
iter:  10 20:39:28  -186.047486c -5.49  -3.57
iter:  11 20:42:11  -186.047605c -5.67  -3.59
iter:  12 20:44:56  -186.046630c -5.81  -3.60
iter:  13 20:47:41  -186.046080c -6.02  -3.83
iter:  14 20:50:26  -186.046050c -6.44  -3.88
iter:  15 20:53:13  -186.045977c -6.63  -4.00
iter:  16 20:55:59  -186.045873c -6.60  -4.05c
iter:  17 20:58:44  -186.046057c -6.55  -4.14c
iter:  18 21:01:29  -186.045827c -6.58  -4.05c
iter:  19 21:04:15  -186.045746c -7.20  -4.31c
iter:  20 21:06:59  -186.045769c -7.31  -4.42c
iter:  21 21:09:44  -186.045737c -7.48c -4.46c

Converged after 21 iterations.

Dipole moment: (-30.125993, 0.053194, 0.001992) |e|*Ang

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

Kinetic:       -339.190272
Potential:      +61.396828
External:        +0.000000
XC:             +98.035451
Entropy (-ST):   -3.566566
Local:           -4.504462
--------------------------
Free energy:   -187.829020
Extrapolated:  -186.045737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46600    1.43491
  0   478     -0.44969    1.36652
  0   479     -0.44450    1.34384
  0   480     -0.43230    1.28898

  1   477     -0.39857    1.12809
  1   478     -0.38761    1.07386
  1   479     -0.37226    0.99728
  1   480     -0.36454    0.95866


Fermi level: -0.37281

No gap

Forces in eV/Ang:
  0 Pd   -0.01933   -0.01851   -0.00263
  1 Pd   -0.00208    0.00883    0.01409
  2 Pd    0.01123   -0.02940   -0.01528
  3 Pd    0.02222   -0.00506   -0.01658
  4 Pd   -0.01704    0.02698    0.05555
  5 Pd    0.06270   -0.00601    0.02095
  6 Pd   -0.00965    0.05582    0.03855
  7 Pd   -0.02763    0.00511   -0.00416
  8 Pd    0.01438    0.00864   -0.02191
  9 Pd   -0.00307    0.02174    0.02809
 10 Pd    0.02925   -0.01484    0.01681
 11 Pd    0.00157    0.02504   -0.02049
 12 Pd    0.01377   -0.02317   -0.01764
 13 Au    0.00764    0.00048    0.05715
 14 Pd   -0.02288   -0.00995   -0.00122
 15 Pd    0.00149    0.01718    0.02878
 16 Pd   -0.00688    0.03119    0.03360
 17 Pd    0.00381    0.00507   -0.00478
 18 Pd    0.00734    0.01350   -0.01439
 19 Au   -0.00009    0.00200   -0.05481
 20 Pd    0.01627   -0.00883   -0.02459
 21 Pd    0.00022   -0.03497   -0.06402
 22 Au   -0.02976   -0.00648   -0.06195
 23 Au   -0.03471   -0.00405   -0.01238
 24 Pd    0.01434   -0.02082   -0.05105
 25 Pd    0.00387   -0.02703   -0.03402
 26 Pd    0.01008   -0.02157   -0.05339
 27 Pd    0.03661   -0.03701   -0.00288
 28 Au    0.00713   -0.01496    0.04914
 29 Pd    0.03935   -0.00694    0.01714
 30 Pd    0.01957    0.00140    0.03004
 31 Pd   -0.01749    0.00022    0.00234
 32 Au    0.00678   -0.02668   -0.04563
 33 Pd    0.02090    0.00230   -0.04342
 34 Au    0.01500   -0.01287   -0.03941
 35 Pd   -0.02357    0.00193   -0.01714
 36 Pd    0.01821    0.02174    0.03276
 37 Pd   -0.04665   -0.02646   -0.01317
 38 Pd    0.00755    0.03395    0.00887
 39 Pd    0.01919   -0.01945    0.00298
 40 Au   -0.00741   -0.00547   -0.04341
 41 Pd    0.00472    0.00724    0.03191
 42 Pd   -0.05076    0.02025   -0.00544
 43 Pd   -0.01471    0.02335    0.08034
 44 Au    0.00590    0.00359    0.03332
 45 Pd   -0.00518    0.02820    0.01881
 46 Au   -0.00340    0.01727    0.04018
 47 Pd   -0.00584    0.01210    0.00812
 48 Au    0.00630   -0.00752   -0.03924
 49 Pd   -0.00749    0.00491   -0.01730
 50 Pd    0.00171    0.01550    0.01254
 51 Pd    0.00140    0.00192    0.01654
 52 Pd   -0.00268   -0.01618   -0.01080
 53 Au    0.00409    0.04639    0.00240
 54 Pd    0.01340   -0.03811    0.01721
 55 Pd    0.02965   -0.00463   -0.01098
 56 Au   -0.01095    0.01599    0.00142
 57 Pd    0.01241   -0.03439    0.00710
 58 Pd   -0.01102    0.03929    0.03279
 59 Pd   -0.06527   -0.00770   -0.04432
 60 Pd   -0.00929    0.00202    0.00978
 61 Pd   -0.01835   -0.01807    0.00435
 62 Pd   -0.01248    0.00206    0.00990
 63 Pd   -0.00722   -0.01682    0.02513

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.726718    0.030870    9.989558    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124761    2.459502   10.028668    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530055    0.024427   10.030568    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945555    2.473747   10.021241    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387296    3.256523   12.327937    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957095    0.823436   12.324087    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544224    3.245964   12.329916    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132700    0.834990   12.340856    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538658    1.631978   14.622100    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958223    4.080353   14.639079    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.357260    1.638984   14.632793    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.781048    4.102269   14.622131    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.202310    4.934091   16.920922    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.792584    2.484071   17.084473    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.384465    4.937080   16.937182    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.935824    2.441615   16.931787    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539325    4.890937    9.970904    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.940774    7.356675    9.976467    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.367966    4.889567    9.985909    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.796617    7.384062    9.868767    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.229444    8.194500   12.320910    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.819410    5.719384   12.307852    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.389553    8.212181   12.307855    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.970636    5.713552   12.315614    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.387377    6.554573   14.652875    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.807387    9.016866   14.631833    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.193637    6.562005   14.612017    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.615854    9.034209   14.631310    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.365671   -0.016725   17.051935    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.587774    7.383457   16.962601    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.516034   -0.000136   16.935595    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.799773    7.383656   16.933090    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.351366    0.005849    9.887087    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.786396    2.465774   10.018811    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.890027    0.003217    9.887295    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.309753    2.461824   10.015516    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.693827    3.258521   12.332030    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281712    0.838873   12.308782    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.211996    3.285650   12.307912    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786093    0.821419   12.302458    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.211995    1.636423   14.645810    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.638099    4.093718   14.622912    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.721289    1.628682   14.617034    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.129688    4.062137   14.651020    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.558991    4.914372   17.050245    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121411    2.417422   16.937153    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.680809    4.894688   17.086852    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.306926    2.436432   16.951466    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.223522    4.898724    9.877571    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.650160    7.367543   10.011539    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.711095    4.898301    9.993016    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117913    7.354701    9.984120    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.522919    8.223476   12.315414    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.107717    5.725713   12.308768    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.036392    8.223330   12.312616    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.609997    5.727948   12.312025    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.040929    6.563919   14.668244    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.469793    9.014479   14.627776    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.561093    6.561832   14.660830    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.966504    9.003319   14.635702    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.708967   -0.004381   16.925959    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.983899    7.396206   16.951915    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.888949   -0.022356   16.964800    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.138097    7.389093   16.978716    ( 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 21:13:44  -186.248814  -2.95
iter:   2 21:16:31  -186.182965  -3.26  -2.65
iter:   3 21:19:20  -186.179466c -3.89  -2.87
iter:   4 21:22:04  -186.067024c -4.38  -2.74
iter:   5 21:24:52  -186.061810c -5.10  -3.22
iter:   6 21:27:38  -186.058858c -5.01  -3.39
iter:   7 21:30:23  -186.058059c -5.22  -3.53
iter:   8 21:33:09  -186.057768c -5.78  -3.68
iter:   9 21:35:55  -186.057859c -6.09  -3.73
iter:  10 21:38:41  -186.059486c -5.80  -3.74
iter:  11 21:41:26  -186.057608c -5.90  -3.59
iter:  12 21:44:14  -186.057309c -6.38  -3.97
iter:  13 21:46:59  -186.057337c -6.78  -4.08c
iter:  14 21:49:45  -186.057293c -6.96  -4.13c
iter:  15 21:52:30  -186.057239c -6.71  -4.21c
iter:  16 21:55:14  -186.057280c -6.77  -4.26c
iter:  17 21:58:00  -186.057194c -7.17  -4.19c
iter:  18 22:00:44  -186.057133c -7.44c -4.51c

Converged after 18 iterations.

Dipole moment: (-29.764967, 0.113874, 0.001764) |e|*Ang

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

Kinetic:       -342.858093
Potential:      +64.449507
External:        +0.000000
XC:             +98.641368
Entropy (-ST):   -3.561654
Local:           -4.509088
--------------------------
Free energy:   -187.837961
Extrapolated:  -186.057133

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46920    1.43736
  0   478     -0.45220    1.36618
  0   479     -0.44660    1.34168
  0   480     -0.43502    1.28955

  1   477     -0.40034    1.12404
  1   478     -0.38918    1.06876
  1   479     -0.37454    0.99570
  1   480     -0.36639    0.95497


Fermi level: -0.37540

No gap

Forces in eV/Ang:
  0 Pd   -0.01956   -0.00540   -0.01532
  1 Pd    0.00204   -0.00086    0.01693
  2 Pd    0.01644   -0.01706   -0.01863
  3 Pd    0.02422   -0.01205    0.00598
  4 Pd   -0.01091    0.01055    0.02364
  5 Pd    0.02640    0.00840    0.01882
  6 Pd   -0.01416    0.01458    0.03278
  7 Pd   -0.01001    0.01101   -0.00975
  8 Pd    0.00151   -0.00002   -0.00922
  9 Pd   -0.00062    0.01788    0.01992
 10 Pd    0.00853   -0.00333    0.00300
 11 Pd    0.00850    0.03109   -0.01660
 12 Pd    0.00207   -0.01273   -0.00073
 13 Au    0.00420    0.00323    0.00342
 14 Pd   -0.00477   -0.01256   -0.00147
 15 Pd    0.01123    0.01475    0.03114
 16 Pd   -0.00416    0.02408    0.03153
 17 Pd    0.00082    0.00525   -0.03339
 18 Pd    0.00105    0.00341   -0.00763
 19 Au    0.01080   -0.00261   -0.02685
 20 Pd    0.01770    0.00382   -0.00439
 21 Pd   -0.00905   -0.02489   -0.03365
 22 Au   -0.01325   -0.00464    0.00379
 23 Au   -0.00847   -0.00237    0.01392
 24 Pd    0.00710   -0.00196   -0.04760
 25 Pd   -0.01190   -0.01412   -0.02771
 26 Pd    0.00399   -0.01959   -0.03312
 27 Pd    0.01084   -0.02880   -0.01036
 28 Au    0.00335   -0.00443    0.01137
 29 Pd    0.02654   -0.01166    0.01254
 30 Pd    0.01793    0.00096    0.00434
 31 Pd   -0.00809   -0.01505   -0.02256
 32 Au    0.01365   -0.01918    0.01208
 33 Pd    0.00945    0.00254   -0.02338
 34 Au   -0.00203   -0.01135   -0.00096
 35 Pd   -0.02018    0.00093   -0.00600
 36 Pd    0.01151    0.01130    0.02498
 37 Pd   -0.02515    0.00211   -0.00942
 38 Pd    0.01174    0.00930    0.01155
 39 Pd    0.01245    0.00226    0.01064
 40 Au    0.00398    0.00834   -0.05370
 41 Pd   -0.01177   -0.00230    0.00788
 42 Pd   -0.02619    0.00625    0.00353
 43 Pd   -0.00837    0.01604    0.03260
 44 Au    0.00766    0.00431    0.01058
 45 Pd   -0.00620    0.01978    0.01672
 46 Au   -0.00839    0.01193    0.01289
 47 Pd   -0.01093    0.01896    0.01288
 48 Au    0.01222   -0.00341    0.00564
 49 Pd   -0.01129    0.00359   -0.02739
 50 Pd   -0.00197    0.01585    0.01753
 51 Pd    0.00069    0.01106    0.00628
 52 Pd   -0.00831   -0.01654    0.00095
 53 Au   -0.01208    0.02150    0.03210
 54 Pd    0.00685   -0.03517    0.01490
 55 Pd    0.02921   -0.00387   -0.00383
 56 Au   -0.00890    0.01080   -0.02686
 57 Pd    0.01291   -0.03374   -0.00126
 58 Pd   -0.00260    0.03014    0.01693
 59 Pd   -0.02401   -0.01675   -0.02916
 60 Pd   -0.00870    0.00009   -0.01304
 61 Pd   -0.01943   -0.01519   -0.01646
 62 Pd   -0.00913   -0.00043    0.00082
 63 Pd   -0.00259   -0.00655    0.02848

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.724919    0.030654    9.987282    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125276    2.460065   10.032833    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532091    0.022398   10.029859    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948855    2.472401   10.022972    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385886    3.257774   12.332416    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963096    0.824153   12.325477    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542268    3.249288   12.335763    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131049    0.836351   12.340299    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539261    1.631563   14.620580    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956938    4.083528   14.643880    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.360350    1.637458   14.637488    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.781874    4.105022   14.620823    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.202506    4.932460   16.918180    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.793334    2.484301   17.091070    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.383470    4.936005   16.936371    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.936870    2.442767   16.935437    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.538464    4.893774    9.974849    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.940681    7.356719    9.971806    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.368671    4.890047    9.984144    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.797816    7.383519    9.859041    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.230897    8.194320   12.317593    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.818822    5.716366   12.297217    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.388525    8.210260   12.303816    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.968824    5.713709   12.316968    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.388583    6.554353   14.644643    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806003    9.014572   14.626726    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.194206    6.559462   14.605484    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.618510    9.030893   14.631946    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.366485   -0.017341   17.058391    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.590401    7.381994   16.964935    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.518088   -0.000021   16.936192    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.798403    7.382498   16.929537    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.353450    0.003260    9.882688    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.788017    2.465432   10.015854    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.890156    0.001661    9.881272    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.307432    2.462278   10.015036    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695500    3.260791   12.336877    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.276290    0.838662   12.305364    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.213612    3.288520   12.307812    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.787767    0.820601   12.300113    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.210176    1.638182   14.641635    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.637861    4.094279   14.626032    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.716644    1.628952   14.617041    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.128302    4.066277   14.660734    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.559529    4.915144   17.056684    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.120559    2.419705   16.939281    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.679886    4.896616   17.094961    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.305640    2.438001   16.952720    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.225320    4.898387    9.871479    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.648686    7.367424   10.008257    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710982    4.899797    9.995330    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118056    7.356260    9.984777    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.521485    8.222033   12.313185    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.106290    5.729406   12.314599    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.037449    8.219677   12.313371    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.613666    5.726616   12.309705    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.039896    6.563828   14.668612    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470528    9.010468   14.629687    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.560486    6.565125   14.665343    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962501    9.001167   14.630436    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.707871   -0.004632   16.923138    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.982311    7.394597   16.950677    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.887686   -0.022140   16.965366    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.137797    7.387445   16.984507    ( 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 22:04:51  -186.175025  -3.19
iter:   2 22:07:41  -186.149346  -3.49  -2.78
iter:   3 22:10:33  -186.160784c -3.99  -2.94
iter:   4 22:13:25  -186.068407c -4.49  -2.80
iter:   5 22:16:07  -186.065563c -5.26  -3.34
iter:   6 22:18:49  -186.064119c -5.27  -3.49
iter:   7 22:21:33  -186.063535c -5.36  -3.63
iter:   8 22:24:14  -186.063478c -5.87  -3.79
iter:   9 22:26:59  -186.063406c -6.26  -3.88
iter:  10 22:29:43  -186.063873c -6.16  -3.88
iter:  11 22:32:35  -186.063277c -6.22  -3.79
iter:  12 22:35:24  -186.063112c -6.61  -4.12c
iter:  13 22:38:14  -186.063109c -6.91  -4.19c
iter:  14 22:41:03  -186.063092c -7.24  -4.23c
iter:  15 22:43:51  -186.063031c -7.12  -4.29c
iter:  16 22:46:41  -186.063056c -7.02  -4.31c
iter:  17 22:49:23  -186.062988c -7.25  -4.25c
iter:  18 22:52:04  -186.062939c -7.49c -4.54c

Converged after 18 iterations.

Dipole moment: (-29.619043, 0.292548, 0.001353) |e|*Ang

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

Kinetic:       -343.958071
Potential:      +65.335086
External:        +0.000000
XC:             +98.859181
Entropy (-ST):   -3.558239
Local:           -4.520016
--------------------------
Free energy:   -187.842059
Extrapolated:  -186.062939

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47012    1.43929
  0   478     -0.45278    1.36670
  0   479     -0.44721    1.34236
  0   480     -0.43552    1.28975

  1   477     -0.40055    1.12282
  1   478     -0.38915    1.06640
  1   479     -0.37460    0.99374
  1   480     -0.36614    0.95147


Fermi level: -0.37586

No gap

Forces in eV/Ang:
  0 Pd   -0.00662   -0.00568   -0.00281
  1 Pd    0.00555    0.00085    0.02131
  2 Pd    0.01139   -0.00265   -0.00686
  3 Pd    0.01247   -0.00565    0.02278
  4 Pd   -0.00159   -0.00038    0.00592
  5 Pd   -0.00328    0.00308    0.01715
  6 Pd   -0.00515   -0.00114    0.01806
  7 Pd   -0.00270   -0.00211   -0.01538
  8 Pd   -0.00475   -0.00175    0.01652
  9 Pd    0.00042   -0.00251    0.01432
 10 Pd   -0.00902    0.00467   -0.00567
 11 Pd   -0.00104    0.02122   -0.01439
 12 Pd   -0.00553    0.00262    0.00646
 13 Au    0.00445   -0.00351   -0.02273
 14 Pd    0.00553   -0.00190   -0.00566
 15 Pd    0.00584    0.00482    0.01923
 16 Pd   -0.00252    0.00695    0.04145
 17 Pd    0.00831    0.00066   -0.02031
 18 Pd   -0.00680   -0.00390   -0.00181
 19 Au    0.00038    0.00480   -0.00204
 20 Pd    0.00917    0.00781   -0.00203
 21 Pd    0.00009   -0.00513   -0.01333
 22 Au    0.00137    0.01178   -0.01937
 23 Au   -0.00668   -0.00352   -0.00527
 24 Pd    0.00847   -0.00478   -0.00855
 25 Pd    0.00228    0.00526   -0.00597
 26 Pd    0.00134   -0.00626   -0.01678
 27 Pd   -0.00968   -0.01011   -0.00758
 28 Au    0.00004   -0.00070   -0.00695
 29 Pd    0.00638   -0.00635   -0.00374
 30 Pd    0.00345   -0.00336   -0.02125
 31 Pd    0.00124   -0.01090   -0.04090
 32 Au    0.00505   -0.00677    0.02922
 33 Pd   -0.00065    0.00569   -0.00676
 34 Au   -0.00353   -0.00359    0.00736
 35 Pd   -0.00483    0.00144    0.00106
 36 Pd    0.00420   -0.00370    0.01123
 37 Pd    0.01024    0.00163   -0.01365
 38 Pd    0.00180    0.00322   -0.00162
 39 Pd   -0.00436    0.00830    0.01983
 40 Au    0.00389   -0.00653   -0.01351
 41 Pd   -0.00702   -0.00089    0.00094
 42 Pd    0.00130   -0.00043    0.01058
 43 Pd   -0.00216   -0.00401    0.01498
 44 Au    0.00156    0.00072    0.00664
 45 Pd   -0.00258    0.00210    0.00613
 46 Au   -0.00416    0.00715   -0.00269
 47 Pd   -0.01234    0.00741    0.00364
 48 Au    0.00728   -0.00440    0.01249
 49 Pd   -0.00339    0.00545   -0.02417
 50 Pd    0.00802    0.00700    0.02132
 51 Pd   -0.00141   -0.00114    0.00475
 52 Pd    0.00045   -0.01124   -0.00447
 53 Au    0.01021   -0.00695    0.00736
 54 Pd   -0.00751   -0.00584    0.00114
 55 Pd   -0.00133    0.00156   -0.00478
 56 Au   -0.01264    0.00485    0.01140
 57 Pd    0.00716   -0.00469   -0.00251
 58 Pd   -0.00341    0.00660    0.01226
 59 Pd   -0.00513    0.00562   -0.00582
 60 Pd   -0.00217   -0.00381   -0.02921
 61 Pd   -0.00199   -0.00458   -0.02152
 62 Pd   -0.00216    0.00588   -0.01704
 63 Pd   -0.00782   -0.00043    0.02030

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    58.962    58.962   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    277.634   277.634   1.1% |
Hamiltonian:                                34.645     0.162   0.0% |
 Atomic:                                     4.983     2.930   0.0% |
  XC Correction:                             2.054     2.054   0.0% |
 Calculate atomic Hamiltonians:             22.263    22.263   0.1% |
 Communicate:                                0.031     0.031   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.091     0.091   0.0% |
 XC 3D grid:                                 7.112     7.112   0.0% |
LCAO initialization:                       272.191     0.619   0.0% |
 LCAO eigensolver:                          13.988     0.007   0.0% |
  Calculate projections:                     0.224     0.224   0.0% |
  DenseAtomicCorrection:                     0.141     0.141   0.0% |
  Distribute overlap matrix:                 0.036     0.036   0.0% |
  Orbital Layouts:                           2.367     2.367   0.0% |
  Potential matrix:                         11.105    11.105   0.0% |
  Sum over cells:                            0.109     0.109   0.0% |
 LCAO to grid:                             254.229   254.229   1.0% |
 Set positions (LCAO WFS):                   3.354     0.764   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.896     1.896   0.0% |
  ST tci:                                    0.574     0.574   0.0% |
  mktci:                                     0.117     0.117   0.0% |
PWDescriptor:                                1.077     1.077   0.0% |
Redistribute:                                0.088     0.088   0.0% |
SCF-cycle:                               24262.591   141.621   0.6% |
 Davidson:                               21666.399  4045.665  16.2% |-----|
  Apply H:                                1921.972  1885.655   7.5% |--|
   HMM T:                                   36.317    36.317   0.1% |
  Subspace diag:                          3553.213     0.052   0.0% |
   calc_h_matrix:                         2562.123   647.448   2.6% ||
    Apply H:                              1914.676  1875.478   7.5% |--|
     HMM T:                                 39.197    39.197   0.2% |
   diagonalize:                             87.257    87.257   0.3% |
   rotate_psi:                             903.781   903.781   3.6% ||
  calc. matrices:                         7845.398  3962.179  15.8% |-----|
   Apply H:                               3883.218  3808.869  15.2% |-----|
    HMM T:                                  74.349    74.349   0.3% |
  diagonalize:                            2746.492  2746.492  11.0% |---|
  rotate_psi:                             1553.658  1553.658   6.2% |-|
 Density:                                 1580.271     0.011   0.0% |
  Atomic density matrices:                   3.960     3.960   0.0% |
  Mix:                                     594.361   594.361   2.4% ||
  Multipole moments:                         0.211     0.211   0.0% |
  Pseudo density:                          981.728   981.718   3.9% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              798.500     4.170   0.0% |
  Atomic:                                  152.144   109.667   0.4% |
   XC Correction:                           42.477    42.477   0.2% |
  Calculate atomic Hamiltonians:           480.653   480.653   1.9% ||
  Communicate:                               0.664     0.664   0.0% |
  Poisson:                                   2.142     2.142   0.0% |
  XC 3D grid:                              158.727   158.727   0.6% |
 Orthonormalize:                            75.802     0.004   0.0% |
  calc_s_matrix:                            13.884    13.884   0.1% |
  inverse-cholesky:                          1.357     1.357   0.0% |
  projections:                              41.506    41.506   0.2% |
  rotate_psi_s:                             19.050    19.050   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     102.497   102.497   0.4% |
-------------------------------------------------------------------
Total:                                             25009.687 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 22:52:51 2023
